Dr. Sanjeev Kumar Singh Professor
Contact Address : Department of Bioinformatics Room No. 403, 4th Floor, Science Campus Alagappa University Karaikudi – 630 004 Tamil Nadu, India Employee Number : 34301 Date of Birth : 23-08-1975 Contact Phone (Office) : +91 - 4565 223342 Contact Phone (Mobile) : +91 - 9894429800 Contact e-mail(s) : [email protected] Website : www.sanjeevslab.org
Academic Qualifications: M.A./M.Sc./M. Phil. /Ph.D. /
Year Degree Subject University/Institute
2004 Ph. D. Applied Chemistry CSJM University, Kanpur
2000 M. Sc. Life Sciences Institute of Life Sciences,
CSJM University, Kanpur
1998 B. Sc. Zoology, Botany, Chemistry Christ Church College, CSJM
University, Kanpur
Teaching Experience: 18 Years
Research Experience: 18 Years
Designation Name of Employer Period No. of Years From To /Months Professor Dept. of Bioinformatics 20th March, Continue 4 years Alagappa University 2015 Karaikudi, Tamil Nadu Associate Professor Dept. of Bioinformatics 20th March, 19th March, 3 years Alagappa University 2012 2015 Karaikudi, Tamil Nadu Reader Dept. of Bioinformatics 20th March, 19th March, 3 years Alagappa University 2009 2012 Karaikudi Lecturer CoE in Bioinformatics, 31st March, 19th March, 3 years School of Biotechnology, 2006 2009 Madurai Kamaraj University Scientist-II Pharmacoinformatics Division, June, 30 March, 1 year 9 NIPER, Mohali 2004 2006 months
Senior Research Fellow Dept. of Chemistry, IET, CSJM 18 Nov, May, 1 year 6 University, Kanpur 2002 2004 months Junior Research Fellow Dept. of Chemistry, 18 Nov, 17 Nov, 2 years IET, CSJM University, Kanpur 2000 2002
Additional Responsibilities
Responsibility in University/Community Services
Rashtriya Uchchatar Shiksha Abhiyan (RUSA) Coordinator at Alagappa University. Nodal Officer for Niti Aayog – Grant in aid schemes for CSOs/NGOs/VOs in State Government at Alagappa University. Special Officer (Projects) at Alagappa University from Dec 2017 – Jan 2019. Deputy Coordinator for Rashtriya Uchchatar Shiksha Abhiyan (RUSA) at Alagappa University. Special Officer (For Funding Agencies) at Alagappa University (Sep. - Dec. 2017). Secretary General – Bioinformatics and Drug Discovery Society (BIDDS), Feb. 2017. Deputy Coordinator, DST-FIST Program (Level-I) at Department of Bioinformatics, Alagappa University (2017). Department Coordinator of UGC-NAAC at Department of Bioinformatics, Alagappa University (2016). Co-ordinator from Alagappa University for “Ek Bharat Shreshta Bharat” Scheme initiated by the Ministry of Human Resource and Development (Govt. of India).
Responsibility in Corporate Life
Invited for lecture and training in personality development at Department of Bank Management, Alagappa University, Karaikudi. Invited for lecture and training in personality development at Bharthidasan University, Trichy.
Nominated as the inspection team member for affiliation DDE Centre’s:
Kurinji College of Arts and Science, Gateway for Entrepreneurship and Management Studies Trust, Trichy. Dharmapuram Adhinam Arts College, Sree Radhaa Krishna Educational Trust, Mayiladuthurai. Shri APM Trust, Thuraiyur, Trichy.
Areas of Research
Our group focuses on the Computational Drug Design and Structural Bioinformatics approaches of various therapeutic targets like HIV-1 Protease, Integrase, Reverse Transcriptase, Human Papillomavirus, ZIKA, Dengue, Chikungunya, Cyclin Dependent Kinases, Histone Acetyl Transferase (HAT). We mainly concentrate on the development of novel therapeutics from basic research to the molecular level for the study of interactive small molecule inhibitors with the biological targets along with exploration and designing of pharmacologically relevant molecules which can act as potent inhibitors of the various targets. Our research includes extensive in-silico approaches including Molecular Modelling, Structural Bioinformatics and Computational Biology etc. Our energetic environment of team work is focused to gain the experience and knowledge for developing research strategies to support current drug discovery.
Research Supervision / Guidance
Program of Study Completed Ongoing Research Ph.D. 04 07 Post Doc 01 - M.Phil. 07 01 Project PG 34 - UG / Others 08 -
Publications
International Journals National Journals Book Chapters 115 03 15
Cumulative Impact Factor (as per JCR) : 252.947 h-index : 17 i10 index : 31 Total Citations : 924
Funded Research Projects
Completed Projects
S. Agency Period Project Title Budget No (Rs. In From To lakhs) DBT-Twin, 2014 2018 Identification of novel drug targets of 73.69 1 New Delhi Leishmania donovani: Studies on CAAX prenyl protease I and II of the pathogen CSIR, 2012 2015 QM/MM partial charges, binding pocket 16.02 New Delhi contours analysis and FEP calculation for 2 designing potent inhibitors of HTLV- Protease: A De novo drug design approach
DST , New 2011 2014 Computational Screening of CDK2 inhibitors by 18.95 Delhi combined approach of pharmacophoric study, 3 Quantum polarized ligand docking and molecular dynamics simulation study
UGC 2011 2014 Shape and chemical feature based 3D- 7.48 (major) Pharmacophore Model generation, Virtual 4 New Delhi Screening and MESP studies to identify Potential Leads for Antifungal Azoles.
AURF 2009 2012 Pharmacophoric Analysis and designing of ATP 4.00 (UGC) competitive CDK 4 inhibitors. 5 with NIBI, Osaka
Ongoing Projects S. Agency Period Project Title Budget (Rs. No. From To In lakhs) 1 DBT New 2016 2019 In-Silico screening, theoretical calculation and in 19.51 Delhi vitro studies for development of potential HIV1-PR inhibitors
Projects in Review Process Understanding the switch between autophagy and 1 1 apoptosis mediated through cleavage of ATG5 and Department of Rs. 165.04 Under review ATG4D in different types of cancer and Biotechnology Lakh process development of novel lead anti-cancerous (DBT)-TWIN, Delhi molecule(s). In silico design, in vitro and in vivo characterization 2 Rs. of small molecule inhibitors for repressor proteins INDO-SWISS, Under review 198.00 and peptide analogs of Tat to rekindle the viral DBT process Lakh transcription Design of host targeted inhibitors against HIV and INDO-RUSSIA, Rs. 131.67 Under review 3 Influenza viruses. DST Lakh process Investigation on various viral targets, an expanding Tamil Nadu Rs. 4 Under review threat to the public health: a combined in silico and Innovation 136.48 Initiatives (TANII) Lakh process in vitro approach. Rashtriya 5 Mechanistic insights to understand the virus-host Uchchatar Under review interaction and the identification of next generation 85.99 Shiksha Abhiyan process drugs to combat ZIKV infection. (RUSA) 2.0 Design, synthesis and delivery of NCE for Mutated Under review 6 DBT-ATGC 188.33 TP53 as targeted chemotherapy agents. process Design, synthesis and validation of modulators in 7 Under review regulating GPCR and insights about the dynamic INDO-AUS 2798.00 process changes against neurodegenerative diseases.
Patents Nil
Distinctive Achievements / Awards Biotech Research Society, India (BRSI) Fellow Award – 2018 from the Biotech Research Soceity, India for his outstanding contribution in the area of Structural Bioinformatics and Computer Aided Drug Design. ICMR Lala Ram Chand Kandhari Award-2014 from the Indian council of Medical Research, New Delhi, India for outstanding contribution in the field of Sexually Transmitted Diseases and HIV. Senior Scientist Award-2017 from the Association of Biotechnology and Pharmacy (ABAP), Hyderabad, Telangana, India for immense contribution in the field of Computational Drug Discovery and development of novel inhibitors for treating HIV/AIDS. Elected Member for The National Academy of Sciences, Allahabad, India (MNASc) in May 2017. Dr. P. Daisy Oration Award-2017 from the Department of Zoology, Biotechnology and Bioinformatics, Holy cross College, Tiruchirapalli, Tamil Nadu, India for outstanding contribution in the life threatening diseases like Cancer and HIV. Secretary General – Bioinformatics and Drug Discovery Society (BIDDS), from Feb., 2017 for three years. Council for Scientific and Industrial Research (CSIR) Travel Award: To present paper in “Albany 2015: The 19th Conversation” held at Department of Chemistry, University at Albany, New York, USA. Indian Council of Medical Research (ICMR) Travel Award: To present paper in 11th European conference on Computational Biology (ECCB’12) at Basel, Switzerland (2012). Department of Science and Technology (DST) Travel Award: To present paper in “Albany 2011: 17th Conversation at University of Albany, USA (2011). DST Fast Track grant for Young Scientist-2010 in Chemical Science. Department of Biotechnology (DBT) Travel Award: To present a paper in IDDST-2007 in Xian, China (2007).
Achievements by Prof. Sanjeev Kumar Singh’s Students Sunil Kumar Tripathi,(Student) CSIR-SRF Award -2012 in Bioinformatics Chandrabose Selvaraj (Student) Asia Pacific Bionetwork and Bioclues Travel Award- 2012 to work in A-Star institute at Singapore for one month. Chandrabose Selvaraj (Student) BIRD -Special Mention Award-2012. Venkatesan Suryanarayanan (Student) DST-Inspire Fellowship Award – 2012. Karnati Konda Reddy (Student) CSIR –SRF Award -2013 in Bioinformatics. KK Reddy ICMR travel grant to present paper in ISMB/ECCB conference in Berlin, Germany, 2013. Umesh Panwar (Student) Alagappa University Research Fellowship (AURF - 2015- 2017). Umesh Panwar (Student) Indian Council of Medical Research (ICMR - 2018-2020). Aarthy M. (Student) Rajiv Gandhi National Fellowship (RGNF) - UGC - (2015-2020). Aarthy M. (Student) Tamil Nadu State Eligibility Test (TNSET) - 2017. Mohd. Aqueel Khan (Student) Alagappa University Research Fellowship (AURF - 2018- 2020).
Events organized in leading roles
Number of Seminars / Conferences / Workshops / Events organized: 19
S. No Designation Title Organized at Sponsors 1 1 Organizing 11th National Symposium cum Workshop on “Recent Alagappa RUSA, Secretary Trends in Structural Bioinformatics and Computer University, ICMR, Aided Drug Design" and 2nd Annual Meeting of Karaikudi CSIR, DST- Bioinformatics and Drug Discovery Society SERB,TNS [BIDDS] - 2019 CST, Schrödinger & Alagappa University 2 2 Organizing International Conference on Bioinformatics (INCOB) Jawaharlal JNU, IIIT- Committee – 2018 Nehru Delhi, IIT- Member University, Chenai, New Delhi DBT, DST- PURSE, APBioNET, ISCB, APbians, PRTF 3 2 Organizing 10th National Symposium cum Workshop on “Recent Alagappa DBT, CSIR, Committee Trends in Structural Bioinformatics and Computer University, ICMR, DST Member Aided Drug Design" and 1st Annual Meeting of Karaikudi & Alagappa Bioinformatics and Drug Discovery Society University [BIDDS] - 2018 4 3 Organizing 9th National Symposium cum Workshop on “Recent Alagappa ICMR, Secretary Trends in Structural Bioinformatics and Computer University, TNSTC & Aided Drug Design" 2017 Karaikudi Alagappa University 5 4 Organizing International Conference on Recent Trends in Alagappa Alagappa Committee Biosciences (ICRTB) April, 2016 University, University Member Karaikudi 6 5 Organizing 8th National Symposium cum Workshop on “Recent Alagappa DBT & Committee Trends in Structural Bioinformatics and Computer University, Alagappa Member Aided Drug Design” 2016 Karaikudi University 7 6 Organizing 7th National Symposium cum Workshop on “Recent Alagappa DBT, DST, Committee Trends in Structural Bioinformatics and Computer University, & CSIR Member Aided Drug Design" 2015 Karaikudi 8 7 Organizing 6th National Symposium cum Workshop on “Recent Alagappa DBT, CSIR Secretary Trends in Structural Bioinformatics and Computer University, & Alagappa Aided Drug Design" 2014 Karaikudi University 9 8 Organizing 5th National Symposium cum Workshop on "Recent Alagappa DBT & Committee Trends in Structural Bioinformatics And Computer University, Alagappa Member Aided Drug Design" 2013 Karaikudi University 10 9 Organizing 4th National Symposium cum Workshop on "Recent Alagappa DBT & Committee Trends in Structural Bioinformatics And Computer University, Alagappa Member Aided Drug Design" 2012 Karaikudi University 11 1 Co- 3rd National Symposium cum Workshop on "Recent Alagappa DBT & 0 organizing Trends in Structural Bioinformatics And Computer University, Alagappa Secretary Aided Drug Design" 2010 Karaikudi University 12 1 Convener 2nd National Workshop on "Application of Alagappa DBT & 1 Molecular Modeling and Structural Bioinformatics" University, Alagappa 2010 Karaikudi University 13 1 Organizing Workshop on “Computer Aided Drug Design” 2009 M. K Uni., DBT & 2 Secretary Madurai MKU 14 1 Organizing Workshop on Systems Biology and its application M. K Uni., DBT & 3 Secretary 2008 Madurai MKU 15 1 Organizing Workshop on Bioinformatics Software‟s 2008 M. K Uni., DBT & 4 Secretary Madurai MKU 16 1 Organizing Workshop on System‟s Biology and Bioinformatics M. K Uni., DBT & 5 Secretary 2007 Madurai MKU 17 1 Organizing Workshop on “Molecular Modelling and NIPER, DST & 6 Committee Pharmacoinformatics 2006 Mohali. NIPER, Member Mohali 18 1 Organizing Workshop on “Pharmacoinformatics in Drug Design NIPER, DST & 7 Committee 2005 Mohali. NIPER, Member Mohali 19 1 Organizing Workshop on Pharmacoinformatics: QSAR 2004 NIPER, DST & 8 Committee Mohali. NIPER, Member Mohali
Events Participated (optional)
Conferences / Seminars / Workshops: 23
Nature of S. Name of Conference Place presentation No. (Poster/Oral) 1 International workshop on “Molecular Alagappa University, Attended Physiology, Therapeutics and Experimental Karaikudi Medicine („MPTEM‟ 2016)”. (06th – 07th September, 2016) 2 International conference on “Recent SBMCH, Chennai Attended advances in modern medicine: Molecular signaling scenarios in tissues and diseases”. (03rd – 04th September, 2016) 3 6th International symposium on “Current CSIR – CDRI, Lucknow Attended Trends in Drug Discovery and Research” CTDDR - 2016 4 Recent developments in Medical Indian Institute of technology, Chaired the session Biotechnology and Structure based Drug Guwahati designing. (6th-7th December, 2015) 5 The 14th Theoretical chemistry Symposium, CSIR – National Chemical Attended 2014 Laboratory, Pune 6 Albany 2011: The 17th Conversation University of Albany, New Oral York, USA 7 5th Annual Congress of International Drug Xian, China Oral Discovery Science and Technology Conference, 2007 8 European Conference on Computation Swiss institute of Oral/Poster Biology - 2012 Bioinformatics, University of Basel, Switzerland 9 Current trends in Drug Discovery and CSIR-Central Drug Research Oral Research-2013 Institute, Lucknow, India 10 Theoretical Chemistry Symposium (TCS- Indian Institute of Technology, Oral 2012), 2012 Guwahati, India 11 Current Trends in Drug Discovery and CSIR-Central Drug Research Oral Research-2007 Institute, Lucknow, India 12 International Conference on Bioinformatics New Delhi, India Oral (InCoB) 2006 13 Indo-French Bioinformatics Meeting-2006 NCBS, Bangalore, India Oral
14 7th biannual discussion meeting in Indian Institute of Technology, Oral Theoretical chemistry, 2000 Kanpur, India 15 3rd National Symposium cum Workshop on Alagappa University, Oral "Recent Trends in Structural Bioinformatics Karaikudi And Computer Aided Drug Design" 16 Biotechmeet 2010 Madurai Kamaraj University, Oral Madurai 17 9th Tamil Science Conference, 2009 Alagappa University, Oral Karaikudi 18 4th National Symposium cum Workshop on Alagappa University, Oral Recent Trends in Structural Bioinformatics Karaikudi and Computer Aided Drug Design, 2011 19 5th International Symposium on Recent University of Madras, Chennai Oral Trends in Macromolecular Structure and Function, 2012 20 Indo-US Workshop on Bio-computing, National Institute of Oral 2011 Technology Calicut (NITC), India 21 5th National Symposium cum Workshop on Alagappa University, Oral Recent Trends in Structural Bioinformatics Karaikudi and Computer Aided Drug Design, 2012 22 International Conference on Biomolecular Indian institute of science, Oral Forms and Functions, 2013 Bangalore India 23 Drug Development for Orphan/Neglected CSIR- Central Drug Research Oral Diseases, 2013 Institute, Lucknow, India
Resource persons in various capacities
Number of Invited / Special Lectures delivered: 49 Short Term Course/ S. No. Title of Lecture Date Organization Conference/Organization 1. Design of novel inhibitors to National Conference on March NCCS, Pune combat viral infection: A Emerging Trends In Disease 25-27, 2019 rational drug design Model Systems -2019 approach 2. Computational Drug Invited Lecture January 23, Bishop Heber Discovery approaches 2019 College, Trichy 3. Molecular insights into the National Conference on September Sri Sarada Niketan Binding site for developing Advanced Bio Chem 18-19, 2018 College for effective drugs. Development – 2018 (ABCD) Women, Karaikudi 4. Computational drug “International Conference on December University of discovery: Designing novel Innovations in Pharma and 21, 2017 Hyderabad, inhibitors for treating HIV/ Biopharma Industry: Hyderabad AIDS Challenges and Opportunities for Academy and Industry” 5. Theoritical Studies on HIV Invited Talk for a delivering December Madurai Kamaraj integrase inhibitors. lecuture in National 14-15, 2017 University, Conference on Innovations in Madurai Biotechnology (NCIB-2017) 6. In silico studies on HIV IN, International Conference December Holy Cross, Trichy Protease and Reverse on Innovations and challenges 12-14, 2017 in Biomedical Sciences Transcriptase. Research 7. Computational drug Invited Talk for a delivering 3rd and 04, Jamia Milia discovery: An avenue for lecuture in National Nov. 2017 Islamia University, targeting the protein-protein Conference on Protein New Delhi interaction between HIV-1 Structure and Dynamics in integrase and LEDGF/p75 Health and Agriculture 8. Structural Insights in finding Invited Lecture to deliver talk 23rd and 24th K.S. Rangasamy out the HIV Inhibitors in Conference "Novel February, 2017 College of Arts Technologies on Natural and Science, Products for Mosquito and Tiruchengode, Disease Control” Namakkal, Tamil Nadu 9. Computers in Drug Invited for delivering a 24th August, Dr. Umayal Discovery plenary lecture at Department 2016 Ramanathan of Information Technology, College for Dr. Umayal Ramanathan Women, College for Women, Karaikudi Karaikudi
10. Importance and Contribution Occasion of Signing of MoUs 7th March, 2016 Periyar of CADD and Molecular University, Salem Modelling in HIV inhibitors 11. Theoretical studies on Annual meeting of the 9th February, Indian HIV-1 Integrase Inhibition Indian Biophysical Society 2016 Biophysical by Strand Transfer and Society, LEDGF/P75 Binding site Bangalore Inhibitors 12. Molecular Modeling and Remedial Coaching Class 22nd January, Alagappa CADD in current Scenario 2016. University 13. Impact of Computer aided Recent developments in 6th-7th Indian Institute of drug design and Molecular Medical Biotechnology and December, technology, modeling in current drug Structure based Drug 2015 Guwahati discovery designing
14. Mechanistic insights on Recent developments in 7th December, Indian Institute of HIV-1 integrase inhibition Medical Biotechnology and 2015 technology, by strand transfer and Structure based Drug Guwahati LEDGF/p75 binding site designing inhibitors: a computational approach 15. Molecular Modeling and Symposium cum Workshop 24th-26th, June, BSBE, Indian Dynamics Studies of HIV & on “Advances in 2015 Institute of HTLV Inhibitors Computational Biology and Technology Computer Aided Drug Guwahati Design” during
16. Comprehensive Approach of Faculty Development 16th -29th April, BIT, Anna Biotechnological Programme 2015 University, Applications Trichy. 17. Current Topics in CADD Key note address at National 6th March, Lady Dock seminar on Genomics and 2015. College, Madurai Proteomics: A Computational Approach 18. Contribution of Computer Resource person & delivered a 5th March, 2015 Periyar Aided Drug Design in key note lecture at one day University, Salem Current Drug Discovery workshop on “Molecular Modeling & Biopharmaceutical drug design for biotechnology researchers (MMBDDBR, 2015)
19. Theoretical Studies on HIV Plenary lecture at National 28th – 29th Bharathidasan Integrase Inhibitors seminar on Bioinformatics January, 2015. University, (NSB‟15) Trichy.
20. “Contribution of Computer Invited lecture at DST- 3rd March, MaduariKamaraj Aided Drug Design in PURSE sponsored One Day 2015. University, Current Drug Discovery” Lecture Workshop on Madurai on “Application of Computational Chemistry and Biology”
21. QM/MM studies on HIV- Recent Strategies in Drug 25th - 27th, PSG college of Integrase Strand Transfer Discovery - III September 2014 Arts and Science, Inhibitors Coimbatore 22. Computer aided drug design National Conference on 16-17 Oct, 2014 AMITY, and its importance in current Bioengineering and Lucknow drug discovery Biotechnology An Industrial Perspective 23. Theoretical studies on CDK2 National Conference on November, S. G. B. Amravati and HIV-Integrase inhibitors Society for Biotechnologies 2013 University 24. Currents trends in Workshop on Molecular 14.07.2013 to PSG college Pharmacoinformatics Modeling and Drug Design 20.07.13 Coimbatore 25. The molecular level energy IWBBIO-2013 18th -20th Mar, Granada, Spain calculation and Molecular 2013 dynamics studies on structurally similar HTLV and HIV protease enzymes using HIV-PR inhibitors
26. A Theoretical Study of CDK2 Theoretical Chemistry 20.12.12 IIT, Ghawhati Protein-Ligand Interactions Symposium through QM/MM interaction energy approach 27. Molecular Docking of Small National workshop on 27.01.11 to Lady Dock Molecules “Molecular Docking of Small 29.01.11 College, Madurai Molecules 28. CADD in Pharmaceutical International year of Oct, 2011 Gandhigram Development chemistry Celebration University, Dindigul 29. Pharmacophoric study and National Seminar on 08.02.11 Holy Cross QSAR model on Anti- Advances in Bioinformatics College, Trichy Fungal Azoles 30. In- Silico screening in Drug UGC sponsored academic 03.12.10 to Bhartidasan Discovery staff college refresher course 18.12.10 University, Trichy 31. Ligand and Structure based UGC sponsored academic March, 2010 Amarawati Drug Design staff college refresher course University, Maharashtra 32. Molecular Docking Studies Genomics workshop Nov. 2008 ILS Bhubaneswar on Antifungal Azoles 33. Application of QSAR in CADD workshop Oct. 2008 Pondicherry Pharmaceutical Industry University
34. CADD in pharmaceutical Workshop on Industrial Feb. 2008 Bharathiyar industry Bioinformatics University Coimbatore 35. Over view of Molecular Bioinformatics workshop 29.08.2007 JALMA Leprosy Modeling and Computer Institute (ICMR Aided Drug Design Lab), Agra 36. “Computer Aided Drug Presentation in CTDDR Feb. 07, 2007 CDRI Lucknow Design”
37. CADD and Bioinformatics International Seminar on Nov. 2007 L. D. College, Bioinformatics Madurai 38. Bioinformatics in Life Presentation at Academic September, MKU, Madurai Sciences Staff College 2006 39. QPLD analysis on HIV- National Workshop on 11.07.2007 to School of integrase inhibitors “Recent trends in 12.07.2007 Biotechnology, Bioinformatics” MKU, Madurai 40. Pharmacophoric Studies Workshop on “Computer 6.03.2007 to School of on ACE inhibitors Aided Drug Design” in 8.03.2007 Biotechnology, association with MKU, Madurai SCHRODINGER, USA. 41. Challenges and Solution in Silicon Graphics Technology Dec. 2006 Chennai CADD and Molecular Submit 2006 Modeling 42. 3D-QSAR CoMFA and Workshop on 01.03.06 to NIPER, Mohali, CoMSIA study on Pharmacoinformatics: QSAR 03.03.06 India Benzodipyrazoles as CDK2 Inhibitors 43. QSAR studies on Indo-French Bioinformatics 12.06.06 to NCBS, Bangalore indenopyrazole derivatives Meeting 14.06.06 44. Virtual screening on Workshop on Systems 6.09.2006 to School of CDK inhibitors Biology and its application 8.09.2006 Biotechnology, MKU, Madurai 45. 3D-QSAR studies on National Workshop on 14-16 April (NIPER) Mohali, benzodipyrazole series of “Pharmacoinformatics in 2005 Punjab. CDK inhibitors Drug Design” 46. QSAR studies on 9th biannual discussion 9-12 Dec 2005 BARC, Mumbai indenopyrazole meeting in theoretical
derivatives Chemistry 47. Quantum Pharmacological Presntation at Bioscience and Jan. 2004 IIT, Kanpur study on HIV-1RT Inhibitors Bioengineering Department 48. Pharmacophoric features of 8th biannual discussion 17.01.03 to IACS, Jhadavpur, HIV-1RT inhibitors meeting in Theoretical 19.01.03 Kolkata Chemistry 49. Pharmacophore for Anti- 7th biannual discussion December, IIT, Kanpur inflammatory drugs: A meeting in Theoretical 2000 Quantum Pharmacological Chemistry Approach
Other Training Programs
Teaching and Research in Bioinformatics and Chemo-informatics and related topics in Centre of Excellence in Bioinformatics, Madurai Kamaraj University, Madurai. Guest Faculty at Dolphin Institute of Biomedical and Natural Sciences, Deharadun for “Molecular Modeling and Bioinformatics” Taught theory and practical for M. Pharm. Students of Pharmacoinformatics at NIPER, Mohali. Conduct practical classes in a workshop of “Pharmacoinformatics and Drug Design” 14 -16 April at NIPER, Mohali. Conduct practical classes in “Workshop of Molecular Modeling and Pharmacoinformatics” 1-5 Nov. at NIPER, Mohali. Taken practical classes in Workshop on Pharmacoinformatics: QSAR 1-3 March 2006 at NIPER, Mohali. Overseas Exposure / Visits
Albany 2015, The 19th Conversation held at Department of Chemistry, University at Albany, New York, USA during 9th to 13th, June, 2015. Switzerland: European Conference on Computation Biology (ECCB-2012), A 11th European Conference on Computational Biology, held at the Swiss Institute of Bioinformatics, University of Basel, Switzerland, during 9-12 September, 2012. Germany: European Molecular Biology Lab (EMBL), Heidelberg, Germany, 13th September, 2012. USA: Albany 2011, The 17th Conversation held at Department of Chemistry, University at Albany, New York, USA during 14-18 June, 2011. USA: Department of Chemistry and Structural Biology, and Computer Science lab at Stanford University, Stanford, California, during 24-25 June, 2011. China: Invited talk entitled “Quantitative structure activity relationship (3D-CoMFA Study) on Oxindole Derivatives as Cyclin Dependent Kinase 1 (CDK1) and Cyclin Dependent Kinase 2 (CDK2) Inhibitors” in 5th Annual Congress of International Drug Discovery Science and Technology Conference‟ (IDDSTTM), held at Xian, China during 7- 13th November, 2007. China: Invited talk entitled “Drug Discovery Science and Technology Research” at Xian Technical University and Xian Technology Park, China, 2007
Membership in
Professional Bodies
Life Member of “Protein Soiety (PS)” Life Member of “Bioinforamtics and Drug Discovery Society (BIDDS)” Life Member of “The Biotech Research Society, India (BRSI)” Life Member of “The National Academy of Sciences (NASI)” Life Member of “Society for Biological Chemist (SBC)” Life Member of “Indian Biophysical Society (IBS)” Life Member of „The Indian Science Congress Association (ISCA)‟. Life Member of „Society for Biotechnology (India)‟.
Editorial Board
Editorial Board member of Jounral of AIDS and HIV Infection (JAHI), 2017. Editorial board member of Journal of Microbiology and Biotechnology (JMB) for the period of 1st April, 2016 to 31st March, 2019 (3 years) Guest Editor, Current Pharmaceutical Design, Bentham Science Publishers. Department Coordinator of UGC-NAAC at Department of Bioinformatics, Alagappa University (2016). Guest Editor of 4th issue entitled „Computer Aided Drug Design‟ of BIOBYTES, Open Access Newsletter of Biotechnology Information System (BTIS), Department of Biotechnology (DBT), Government of India. Guest Editor, Medicinal Chemistry, Bentham Science Publishers. Special Invitee in Senate of Alagappa University in 2009. Special Invitee in member of standing committee of Academic Affairs in Alagappa University at Karaikudi.
Advisory Board
Member of „Trends on Theoretical Chemistry‟ Biannual Conference. Member of „Indo-French Bioinformatics Meeting‟.
Academic Bodies (such as Board of Studies etc.)
Member of Board of Studies in Bioinformatics –UG/PG of Periyar University, Salem, 2016. Chairman of the University Rank Examination Question Paper Setting for M.Sc. Bioinformatics, Bharthidasan University, Trichy, Tamilnadu(2016). Member of Board of Central Evaluation in Bioinformatics, Pondicherry University in April 2009. External Member of programme Committee in Bioinformatics at Pondicherry University during Nov. 2010. Member Board of Studies of UGC Innovative programme on “Structural Pharmacogenomics” Member of Board of Studies of Bioinformatics, Alagappa University, Karaikudi from Nov 2010 to Nov, 2013. Member of board of Studies in Advance diploma in Molecular Modeling sponsored by DBT, New Delhi, Lady Dock College, Madurai Kamaraj University, Madurai.
Other Details
1. Articles published in Newspapers / Magazines : 02 2. No. of PhD Thesis evaluated : 28 3. No. of PhD Public Viva Voce Examination conducted : 21 4. Sequences submitted in GenBank: 05
Recent Publications
PUBLICATIONS
2019
1. Choudhary P, Chakdar H, Singh A, Kumar S, Singh SK, Aarthy M, Goswani SK, Srivastava AK, Saxena AK. Computational Identification and antifungal bioassay reveals phytosterols as potential inhibtiro of Alternaria arborescens. J Biomol Struct Dyn., 2018, (Accepted) (IF : 3.107) 2. Patidar K, Panwar U, Nayarisseri A, Singh SK. An in silico approach to identify high affinity small molecule targeting m-TOR inhibitors for the clinical treatment of Breast Cancer. Asian Pac J Cancer Prev., 2019 (Accepted) (IF – 1.5). 3. Udhwani T, Mukherjee S, Sharma K, Sweta J, Khandekar N, Nayarisseri A, Singh SK. Design of PD-L1 inhibitors for lung cancer. Bioinformation, 2019, 15(2), 139- 150. (IF – 0.0). 4. Shukla P, Khandewal R, Sharma D, Dhar A, Nayarisseri A, Singh SK. Virtual Screening of IL-6 Inhibitors for Idiopathic Arthritis. Bioinformation, 2019, 15(2), 121-130. (IF – 0.0). 5. Gokhale P, Chauhan APS, Arora A, Khandekar N, Nayarisseri A Singh SK. FLT3 inhibitor design using molecular docking based virtual screening for acute myeloid leukemia. Bioinformation, 2019, 15(2), 104-115. (IF – 0.0). 6. Jain D, Udhwani T, Sharma, S, Gandhe A, Reddy PB, Nayarisseri A, Singh SK, 2019. Design of novel JAK3 Inhibitors towards Rheumatoid Arthritis using molecular docking analysis. Bioinformation, 15(2), 68-78. (IF – 0.0).
2018
7. Kumar A, Liang B, Aarthy M, Singh SK, Garg N, Mysorekar IU, Giri R. Hydroxychloroquine inhibits Zika virus NS2B-NS3 protease. ACS Omega, 2018, 3(12), 18132-18141. (IF – 0.0). 8. Khandelwal R, Chauhan APS, Bilawat S, Gandhe A, Hussain T, Hood EA, Nayarisseri A, Singh SK. Structure-based virtual screening for the identification of high affinity small molecule towards STAT3 for the clinical treatment of Osteosarcoma. Curr Top Med Chem., 2018, 18(29), 2511-2526 (IF – 3.374). 9. Sharma K, Patidar K, Ali MA, Patil P, Goud H, Hussain T, Nayarisseri A, Singh SK, 2018. Structure-Based Virtual Screening for the Identification of High Affinity Compounds as Potent VEGFR2 Inhibitors for the Treatment of Renal Cell Carcinoma. Curr Top Med Chem., 2018, 18(25), 2174-2185. (IF – 3.374). 10. Selvaraj C, Priya RB, Singh SK, 2018. Exploring the biology and structural architecture of sortase roleon Biofilm formation in gram positive pathogens. Curr Top Med Chem., 2018, 18(29), 2462-2480 (IF – 3.374). 11. Singh SP, Selvaraj C, Knowar BK, Singh SK, Singh CB, Sahoo D, 2018. Competitive Inhibition of Quercetin and Apigenin at the ATP Binding site of D- Alanine-D-Alanine Ligase of Helicobacter pylori–A Molecular Modeling Approach. Curr Biotech., 7(5), pp.340-348. (IF – 0.0). 12. Sinha K, Majhi M, Thakur G, Patidar K, Sweta J, Nayarisseri A, Singh SK, 2018. Computer aided Drug Designing for the identification of high affinity small molecule targeting CD20 for the clinical treatment of Chronic Lymphocytic Leukemia (CLL). Curr Top Med Chem., 2018, 18(29), 2527-2542 (IF – 3.374). 13. Selvaraj C, Singh SK, 2018. Computational and experimental binding mechanism of DNA-drug interactions. Curr Pharm Des., 2018, 24(32), 3739-3757 (IF – 2.757). 14. Majhi M, Kanwar N, Chouksey M, Sukhla R, Nayarisseri A, Singh SK. An In silico Investigation of Potential EGFR Inhibitors for the clinical treatment of Colorectal Cancer. Curr Top Med Chem., 2018, 18(27), 2355-2366 (IF – 3.374). 15. Panwar U, Singh SK. Identification of novel pancreatic lipase inhibitors using in silico studies. Endocr Metab Immune Disord Drug Targets., 2018, Accepted (IF – 2.013). 16. Nayak C, Chandra I, Singh SK. An In silico pharmacological approach towards the discovery of potent inhibitors to combat drug resistance HIV-1 protease variants. J Cell Biochem.; 2018, Accepted (IF – 2.959). 17. Aarthy M, Singh SK. Discovery of potent inhibitors for the inhibition of Dengue Envelope protein: An In silico Approach. Curr Top Med Chem., 2018, 18(18), 1585- 1602 (IF – 3.374). 18. Nayarisseri A, Singh P, Singh SK. Screening, isolation and characterization of biosurfactant-producing Bacillus tequilensis strain ANSKLAB04 from brackish river water. Int J Environ Sci Technol., 2018, 1-10, DOI: 10.1007/s13762-018-2089-9 (IF – 2.037). 19. Das M, Prakash S, Nayak C, T Nandhini, Singh SK, Manisanar P, Pandima Devi K . Dihydroactinidiolide, a natural product against Aβ25-35 inducedtoxicity in Neuro 2A cells: Synthesis, in silico and in vitro studies. Bioorg Chem., 2018, 81, 340-349 (IF – 3.929). 20. Prabhu SV, Singh SK. E-Pharmacophore-based screening of mGluR5 Negative Allosteric Modulators for Central Nervous System Disorder. Comput Biol & Chem., 2018, 38(3), 225-239 (IF – 1.412)., 21. Suryanarayanan V, Rajavel T, Pandima Devi K, Singh SK. Structure Based Identification and Biological Evaluation of Novel and PotentInhibitors of PCAF Catalytic Domain. Int J Biol Macromol., 2018, 120, 823-834 (IF – 3.909). 22. Nayarisseri A, Singh P, Singh SK . Screening, isolation and characterization of biosurfactantproducing Bacillus subtilisstrain ANSKLAB03. Bioinformation 2018, 14(6), 304-314. (IF – 0.0). 23. Dhanasekaran S, Rameshthangam P, Suryanarayanan V, Singh SK, Vijayan SR. In Vitro and In Silico Studies of Chitin and Chitosan Based Nanocarriers for Curcumin and Insulin Delivery. J Poly and the Env., 2018, 26(10), 4095-4113, (IF – 1.97). 24. Prabhu SV, Singh SK. Atom-based 3D-QSAR, induced fit docking, and molecular dynamics simulations study of thieno [2,3-b]pyridines negative allosteric modulators of mGluR5. J Rec Signal Transduct., 2018, 38(3), 225-239 (IF – 1.78). 25. Malar DS, Suryanarayanan V, Prasanth MI, Singh SK, Balamurugan K, Devi KP. Vitexin inhibits Aβ25-35 induced toxicity in Neuro-2a cells by augmenting Nrf- 2/HO-1 dependent antioxidant pathway and regulating lipid homeostasis by the activation of LXR-α. Toxicol in Vitro., 2018, 50, 160-171 (IF- 2.903). 26. Aarthy M, Kumar D, Giri R, Singh SK. E7 Oncoprotein of Human Papillomavirus: Structural Dynamics and Inhibitor Screening Study. Gene. 2018, 658, 159-177 (IF : 2.415). 27. Panwar U, Singh SK. An overview on Zika Virus and the importance of Computational Drug Discovery. J Exp Res Pharm. 2018, 3(2), 43-51 (IF: 0.0). 28. Rajavel T, Packiyaraj P, Suryanarayanan V, Singh SK, Ruckmani K, Pandima Devi K. β-Sitosterol targets Trx/Trx1 reductase to induce apoptosis in A549 cells via ROS mediated mitochondrial dysregulation and p53 activation. Nat Sci Rep., 2018, 8(1), 2071 (IF: 4.259). 29. Suryanarayanan V, Singh SK. Unravelling Novel Congeners from Acetyllysine Mimicking Ligand Targeting a lysine acetyltransferase PCAF Bromodomain. J Biomol Struct Dyn., 2018, 36(16), 4303-4319 (IF: 3.123). 2017
30. Panwar U, Singh SK. Computational drug discovery: An avenue for targeting the protein-protein interaction between HIV-1 integrase and LEDGF/p75. J Prot Proteom., 2017, 8(4) (IF: 1.0).
31. Pradiba D, Aarthy M, Shunmugapriya V, Singh SK, Vasanthi M. Structural insights into the binding mode of flavonols with the active site of Matrix MetalloProteinase-9 through molecular docking and Molecular Dynamic Simulations studies. J Biomol Struct Dyn., 2017, 36(14), 2718--3739 (IF: 3.123). 32. Bandaru S, Alvala M, Nayarisseri A, Sharda S, Goud H, Mundluru HP, Singh SK . Molecular Dynamic Simulations Reveal Suboptimal Binding of Salbutamol in T164I Variant of β2 Adrenergic Receptor. Plos One. 2017, 12(10), e0186666 (IF: 2.806). 33. Shanmuganathan B, Suryanarayanan V, Sathya S, Narenkumar M, Singh SK , Ruckman K, Devi KP. Anti-amyloidogenic and anti-apoptotic effect of α-bisabolol against Aβ induced neurotoxicity in PC12 cells. Eur J Med Chem., 2017, 143, 1196- 1207 (IF: 4.519). 34. Panwar U, Singh SK. Structure based Virtual Screening toward the discovery of novel inhibitors for impeding the protein-protein interaction between HIV-1 integrase and human lens epithelium-derived growth factor (LEDGF/p75). J Biomol Struct Dyn., 2017, 36(12), 3199-3217 (IF: 3.123). 35. Joshi H, Seniya SP, Suryanarayanan V, Petidar ND, Singh SK, Jain V. Dissecting the Structure-function Relationship in Lysozyme Domain of Mycobacteriophage D29- encoded Peptidoglycan Hydrolase. FEBS Lett., 2017, 591(20), 3276-3287 (IF: 3.623). 36. Subramaniyan V, Palani M, Srinivasan P, Singh SK. Novel ligand-based docking; molecular dynamic simulations; and absorption, distribution, metabolism, and excretion approach to analyzing potential acetylcholinesterase inhibitors for Alzheimer's disease. J Pharm Anal., 2018, 8(6), 413-420 (IF: 1.57). 37. Sharda S, Sarmandal P, Cherukommu S, Dindhoria K, Yadav M, Bandaru S, Sharma A, Sakhi A, Vyas T, Hussain T, Nayarisseri A, Singh SK .A Virtual Screening approach for the Identificationof High affinity small molecules targeting BCR-ABL1 inhibitors for the treatment of Chronic Myeloid Leukemia. Curr Top Med Chem., 2017, 17(26), 2989-2996 (IF: 2.561). 38. Natesan K, Arumugasamy K, Thangaraj K, Antony S, Vaiyapuria M, Singh SK, Cyril R, Lee SM. Elucidation on effect of Pelargonidin towards cell cycle regulators and DNA methyltransferases in human colorectal cancer cells: A molecular dynamic simulation approach. Comput Biol Chem., 2017, 70, 175-185 (IF: 1.331). 39. Sharma N, Aarthy M, Singh SK, Giri R. Epigallocatechin gallate, an active green tea compound inhibits the Zika virus entry into host cells via binding the envelope protein. Int J Biol Macromol., 2017, 104(Pt A), 1046-1054 (IF: 3.671). 40. Thangaraj K, Arumugasamy K, Natesan K, Ramasamy S, Cyril R, Singh SKS and Vaiyapuri M. In Silico Molecular Docking Analysis Of Orientin, A Potent Glycoside of Luteolin against BCL-2 Family Proteins. J Chem Pharm res., 2017, 9(5), 65-72 (IF:0.64). 41. Srinivas B, Sumithnath T.G, Sharda S, Lakhotia S, Sharma A, Hussain T, Jain A, Nayarisseri A, Singh S.K. Helix-coil transition signatures BRAF V600E mutation and virtual screening for inhibitors directed against mutant BRAF. Curr Drug Metab., 2017, 18(6), 527-534 (IF: 2.659). 42. Nivedha RP, Suryanarayanan V, Selvaraj C, Singh SK, Rajalakshmi M. Chemopreventive effect of saponin isolated from Gymnema sylevestre on prostate cancer through in silico and in vivo analysis. Med Chem Res., 2017, 26, 1915–1925 (IF: 1.277).
43. Bhardwaj R , Das M , Singh S, Chiranjivi AK, Prabhu SV, Singh SK, Dubey VK . Evaluation of CAAX prenyl protease II of Leishmania donovani as potential drug target: infectivity and growth of the parasite is significantly lowered after the gene knockout. Eur J Pharm Sci., 2017, 102:156–160 (IF: 3.756). 44. Gupta S, Suryanarayan V, Yadav S, Singh SK, Saxena JK. Delineating the role of ionic interactions in structural and functional integrity of B. malayi Guanylate kinase. Int J Biol Macromol., 2017, 98, 357-365 (IF: 3.671). 45. Prabhu SV, Tiwari K, Suryanarayanan V, Dubey VK, Singh SK. Exploration of new and potent lead molecules against CAAX prenyl protease I of Leishmania donovani through Pharmacophore based virtual screening approach. Comb Chem High Throughput Screen., 2017, 20(3), 255-271 (IF-0.952). 46. Aarthy M, Panwar U, Selvaraj C, Singh SK. Advantages of Structure-Based Drug Design Approaches in Neurological Disorders. Curr Neuropharmacol., 2017, 15(8), 1136-1155 (IF-3.365). 47. Gupta S, Yadav S, Suryanarayanan V, Singh SK, Saxena JK. Investigating the folding pathway and substrate induced conformational changes in B. malayi Guanylate kinase. Int J Biol Macromol., 2017, 94(Pt A), 621-633 (IF-3.671). 2016
48. Selvaraj C, Krishnasamy G, Jagtap SS, Patel SKS, Dhiman SS, Kim Tae-Su, Singh SK, Lee JK. Structural insights into the binding mode of d-sorbitol with sorbitol dehydrogenase using QM-polarized ligand docking and molecular dynamics simulations. Biochem Eng J., 2016, 114, 244-256 (IF-2.892). 49. Sivakamavalli J, Selvaraj C, Singh SK, Vaseeharan B. Modelling of macromolecular proteins in prophenoloxidase cascade through experimental and computational approaches. Biotechnol Appl Biochem., 2016, 63(6), 779-788 (IF=1.413). 50. Patil B, Sablok G, Kumar S, Singh SK, Chainy GBN. Investigating the Conformational Structure and Potential Site Interactions of SOD Inhibitors on Ec- SOD in Marine Mud Crab Scylla Serrata: A Molecular Modelling Approach. Interdiscip Sci., 2016, 8(3), 312-8 (IF=0.753). 51. Bandaru S, Alvala M, Akka J, Sagurthi SR, Nayarisseri A, Singh SK, Mundluru HP. Identification of Small Molecule as a High Affinity β2 Agonist Irrespectively Targeting Wild and Mutated (Thr164Ile) β 2 Adrenergic Receptor in the Treatment of Bronchial Asthma. Curr Pharm Des., 2016, 22(34), 5221-5233 (IF= 2.611). 52. Gunasekaran D, Sridhar J, Suryanarayanan V, Manimaran NC, Singh SK. Molecular modelling and structural analysis of nAChR variants uncovers the mechanism of resistance to snake toxins. J Biomol Struct Dyn., 2016, 15, 1-18 (IF-3.123). 53. Bhardwaj R, Kumar R, Singh SK, Selvaraj C, Dubey VK. Understanding the importance of conservative hypothetical protein LdBPK_070020 in Leishmania donovani and its role in subsistence of the parasite. Arch Biochem Biophys., 2016, 596, 10-21. (IF= 3.165). 54. Singh S, Prabhu SV, Suryanarayanan V, Bhardwaj R, Singh SK, Dubey VK. Molecular docking and structure based virtual screening studies of potential drug target, CAAX prenyl proteases, of Leishmania donovani. J Biomol Struct Dyn., 2016, 34(11), 2367-86 (IF=3.123). 55. Sachithanandham J, Reddy KK, KingSolomon SD, Singh SK, Ramalingam VV, Pulimood SA, Abraham OC, PricillaRupali GS, Kannangai R. Effect of HIV-1 Subtype C integrase mutations implied using molecular modeling and docking data. Bioinformation. 2016, 12(3), 221-230 (IF=0.80).
56. Patidar K, Deshmukh A, Bandaru S, Lakkaraju C, Girdhar A, Vr G, Banerjee T, Nayarisseri A, Singh SK. Virtual Screening Approaches in Identification of Bioactive Compounds Akin to Delphinidin as Potential HER2 Inhibitors for the Treatment of Breast Cancer. Asian Pac J Cancer Prev., 2016, 17(4), 2291-5 (IF= 0.0).
57. Vanitha R, Karthiga A, Singh SK, Naushad E, Penugonda R, Sathish-Kumar K. Synthesis, antibacterial studies, and molecular modelling studies of 3,4- dihydropyrimidinone compounds. J Chem Biol., 2015, 9(1), 31-40 (IF= 0.0).
2015
58. Saranyah K, Kalva S, Mukund N, Singh SK, Saleena LM . Homology modeling and in silico site directed mutagenesis of pyruvate ferredoxin oxidoreductase from Clostridium thermocellum. Comb Chem High Throughput Screen., 2015, 18(10), 975-89 (IF= 1.041). 59. Suryanarayanan V, Singh SK. Assessment of dual inhibition property of newly discovered inhibitors against PCAF and GCN5 through in silico screening, molecular dynamics simulation and DFT approach. J Recept Signal Transduct Res., 2015, 35(5), 370-80 (IF=1.782). 60. Muralidharan AR, Selvaraj C, Singh SK, Sheu JR, Thomas PA, Geraldine P. Structure-Based Virtual Screening and Biological Evaluation of a Calpain Inhibitor for Prevention of Selenite-Induced Cataractogenesis in an in vitro System. J Chem Inf Model., 2015, 55(8), 1686-97 (IF=3.657).
61. Sivakamavalli J, Tripathi SK, Singh SK, Vaseeharan B. Homology Modelling, Molecular dynamics and docking studies of pattern recognition transmembrane protein-ipopolysaccharide β-1, 3 glucan binding protein from Fenneropeaneausindicus. J Biomol Struct Dyn., 2015, 33(6), 1269-80 (IF=2.300). 62. SK Singh, C Selvaraj. 182 Molecular recognition between active site contour maps and ligand pharmacophoric sites predicts the future leads of HTLV-PR inhibitors. J Biomol Struct Dyn., 2015, 33 (sup1), 120-120 (IF=2.300). 63. Sivakamavalli J, Selvaraj C, Singh SK, Vaseeharan B. Molecular cloning, relative expression, and structural analysis of pattern recognition molecule β-glucan binding protein from mangrove crab Episesarmatetragonum. Biotechnol Appl Biochem., 2015, 62(3), 416-23. (IF=1.429) 64. Tripathi SK, Soundarya RN, Singh P, Singh SK. Comparative analysis of various electrostatic potentials on docking precision against cyclin-dependent kinase 2 protein: a multiple docking approach. Chem Biol Drug Des., 2015, 85(2), 107-18 (IF=2.802).
65. Sivakamavalli J, Selvaraj C, Singh SK, Vaseeharan B. In vitro and in silico studies on cell adhesion protein peroxinectin from Fenneropenaeusindicus and screening of HEME blockers against activity. J Mol Recognit., 2015, 29(5), 186-98(IF=2.175)
66. Selvaraj C, Priya RB, Lee JK, Singh SK. Mechanistic Insights of SrtA-LPXTG Blockers targeting the transpeptidase mechanism in Streptococcus mutans. RSC Advances. 2015, 100498-100510 (IF=3.289). 67. Reddy KK, Singh SK. Insight into the binding mode between N-methyl pyrimidones and prototype foamy virus integrase-DNA complex by QM-polarized ligand docking and molecular dynamics simulations. Curr Top Med Chem., 2015, 15(1), 43-9 (IF= 2.900). 68. Selvaraj C, Omer A, Singh P, Singh SK. Molecular insights of protein contour recognition with ligand pharmacophoric sites through combinatorial library design and MD simulation in validating HTLV-1 PR inhibitors. Mol Biosyst., 2015, 11(1), 178-89 (IF=2.829). 69. Karthiga A, Tripathi SK, Shanmugam R, Suryanarayanan V, Singh SK. Targeting the cyclin-binding groove site to inhibit the catalytic activity of CDK2/cyclin A complex using p27KIP1-derived peptidomimetic inhibitors. J Chem Biol., 2015, 8 (1), 11-24 (IF=0.0). 2014
70. Selvaraj C, Singh P, Singh SK. Molecular insights on analogs of HIV PR inhibitors toward HTLV-1 PR through QM/MM interactions and molecular dynamics studies: comparative structure analysis of wild and mutant HTLV-1 PR. J Mol Recognit., 2014, 27(12), 696-706 (IF=2.151). 71. Sivakamavalli J, Selvaraj C, Singh SK, Vaseeharan B. Exploration of protein-protein interaction effects on alpha-2-macroglobulin in an inhibition of serine protease through gene expression and molecular simulations studies. J Biomol Struct Dyn., 2014, 32(11), 1841-54 (IF=2.919). 72. Selvaraj C, Bharathi PR, Singh SK. Communication of γ phage lysine plyG enzymes binding toward SrtA for inhibition of Bacillus anthracis: protein-protein interaction and molecular dynamics study. Cell Commun Adhes., 2014, 21(5), 257-65 (IF=2.414). 73. Selvaraj C, Singh P, Singh SK. Molecular modeling studies and Comparative analysis on structurally similar HTLV and HIV protease using HIV-PR inhibitors. J Recept Signal Transduct Res., 2014, 34(5), 361-71 (IF=2.277). 74. Yadav S, Gupta S, Selvaraj C, Doharey PK, Verma A, Singh SK, Saxena JK. In silico and in vitro studies on the protein-protein interactions between Brugia malayi immunomodulatory protein calreticulin and human C1q. PLoS One. 2014, 9(9), e106413 (IF=3.234).
75. Selvaraj C, Singh SK. Validation of potential inhibitors for SrtA against Bacillus anthracis by combined approach of ligand-based and molecular dynamics simulation. J Biomol Struct Dyn., 2014, 32(8), 1333-49 (IF=2.919). 76. Selvaraj C, Sivakamavalli J, Vaseeharan B, Singh P, Singh SK. Examine the characterization of biofilm formation and inhibition by targeting SrtA mechanism in Bacillus subtilis: a combined experimental and theoretical study. J Mol Model., 2014, 20(8), 2364. (IF=1.736). 77. Reddy KK, Singh SK. Combined ligand and structure-based approaches on HIV-1 integrase strand transfer inhibitors. Chem Biol Interact., 2014, 218, 71-81 (IF=2.577). 78. Vijayalakshmi P, Selvaraj C, Shafreen RMB, Singh SK, Pandian, SK, Daisy P. Ligand based pharmacophore modelling and screening of DNA minor groove binders targeting Staphylococcus aureus. J Mol Recognit., 2014, 27(7), 429-37 (IF=2.151). 79. Selvaraj C, Sivakamavalli J, Vaseeharan B, Singh SK. Virtual Screening of LPXTG competitive SrtA inhibitors targeting signal transduction mechanism in Bacillus anthracis: A combined experimental and theoretical study. J Recept Signal Transduct Res., 2014, 34(3), 221-32 (IF=2.277). 80. Muralidharan A, Selvaraj C, Singh SK, Nelson Jesudasan CA, Geraldine P, Thomas P. Virtual screening based on pharmacophoric features of known calpain inhibitors to identify potent inhibitors of calpain. Med Chem Res., 2014, 23(5), 2445- 55 (IF=1.402). 81. Sivakamavalli J, Selvaraj C, Singh SK, Vaseeharan B. Interaction investigations of crustacean β-GBP recognition towards pathogenic microbial cell membrane and stimulate upon Prophenoloxidase activation. J Mol Recognit. 2014, 7(4), 173-183. (IF=2.151) 82. Shafreen RM, Selvaraj C, Singh SK, Pandian SK. In silico and in vitro studies of cinnamaldehyde and their derivatives against LuxS in Streptococcus pyogenes: effects on biofilm and virulence genes. J Mol Recognit., 2014, 27(2), 106-116 (IF=2.151). 83. Selvaraj C, Singh P, Singh SK. Investigations on the Interactions of lambda Phage- Derived Peptides against the SrtA Mechanism in Bacillus anthracis. Appl Biochem Biotechnol., 2014, 172(4), 1790-806 (IF=1.735). 84. Tripathi SK, Singh SK. Insights into the structural basis of 3,5-diaminoindazoles as CDK2 inhibitors: prediction of binding modes and potency by QM-MM interaction, MESP and MD simulation. Mol Biosyst., 2014, 10(8), 2189-201 (IF=3.210). 85. Selvaraj C, Sivakamavalli J, Vaseeharan B, Singh P, Singh SK. Structural Elucidation of SrtA enzyme in Enterococcus faecalis: An Emphasis on Screening of Potential Inhibitors against the Biofilm Formation. Mol BioSyst., 2014, 10(7), 1775- 89 (IF=3.210). 86. Reddy KK, Singh P, Singh SK. Blocking the interaction between HIV-1 integrase and human LEDGF/p75: mutational studies, virtual screening and molecular dynamics simulations. Mol BioSyst., 2014, 10(3), 526-36 (IF=3.210). 2013
87. Suryanarayanan V, Singh SK, Tripathi SK, Selvaraj C, Reddy KK, Karthiga A. A three-dimensional chemical phase pharmacophore mapping, QSAR modelling and electronic feature analysis of benzofuran salicylic acid derivatives as LYP inhibitors. SAR QSAR Environ Res., 2013, 24(12), 1025-40 (IF=1.924). 88. Tripathi SK, Muttineni R, Singh SK. Extra precision docking, free energy calculation and molecular dynamics simulation studies of CDK2 inhibitors. J Theor Biol., 2013, 334, 87-100 (IF=2.303). 89. Reddy KK, Singh SK, Tripathi SK, Selvaraj C, Suryanarayanan V. Shape and pharmacophore-based virtual screening to identify potential cytochrome P450 sterol 14alpha-demethylase inhibitors. J Recept Signal Transduct Res., 2013, 33(4), 234-43 (IF=1.611). 90. Reddy KK, Singh SK, Tripathi SK, Selvaraj C. Identification of potential HIV-1 integrase strand transfer inhibitors: in silico virtual screening and QM/MM docking studies. SAR QSAR Environ Res., 2013, 24(7), 581-95 (IF=1.924). 91. Shafreen RM, Selvaraj C, Singh SK, Pandian SK. Exploration of fluoroquinolone resistance in Streptococcus pyogenes: comparative structure analysis of wild-type and mutant DNA gyrase. J Mol Recognit., 2013, 26(6), 276-85 (IF=2.337). 92. Vijayalakshmi P, Selvaraj C, Singh SK, Nisha J, Saipriya K, Daisy P. Exploration of the binding of DNA binding ligands to Staphylococcal DNA through QM/MM docking and molecular dynamics simulation. J Biomol Struct Dyn. 2013, 31(6), 561- 71 (IF=2.983). 93. Singh P, Singh SK, Selvaraj C, Singh RK. 195 In silico study on HIV-PRIs substructures to terminate proteolytic activity in HTLV. J Biomol Struct Dyn., 2013, 31 (Sup1), 127-127 (IF=2.983). 94. Singh SK, Selvaraj C. 186 Molecular dynamics and ligand based studies for the validation of potential inhibitors for SrtA against Bacillus anthracis. J Biomol Struct Dyn., 2013, 31 (Sup1), 119-120 (IF=2.983). 2012
95. Tripathi SK, Selvaraj C, Singh SK, Reddy KK. Molecular docking, QPLD, and ADME prediction studies on HIV-1 integrase leads. Med Chem Res. 2012, 21(12), 4239-4251 (IF=1.612). 96. Selvaraj C, Singh SK, Tripathi SK, Reddy KK, Rama M. In silico screening of Indinavir based compounds targeting proteolytic activity in HIV-PR: Binding Pocket Fit Approach. Med Chem Res. 2012, 21(12), 4060-4068 (IF=1.612). 97. Tripathi SK, Singh SK, Singh P, Chellaperumal P, Reddy KK, Selvaraj C. Exploring the selectivity of a ligand complex with CDK2/CDK1: a molecular dynamics simulation approach. J Mol Recognit. 2012, 25(10), 504-12 (IF=3.006). 98. Fazil MH, Kumar S, Rao NS, Selvaraj C, Singh SK, Pandey HP, Singh DV. Comparative structural analysis of two proteins belonging to quorum sensing system in Vibrio cholerae. J Biomol Struct Dyn., 2012, 30(5), 574-84 (IF=0.0). 99. Singh SK, Tripathi SK, Dessalew N, Singh P. Cyclin Dependent Kinase as Significant Target for Cancer Treatment. Curr Cancer Ther Rev., 2012, 8(3), 225- 235 (IF=0.0). 100. Grover A, Katiyar SP, Singh SK, Dubey VK, Sundar D. A leishmaniasis study: structure-based screening and molecular dynamics mechanistic analysis for discovering potent inhibitors of spermidine synthase. Biochim Biophys Acta., 2012, 1824(12), 1476-83 (IF=3.848). 101. Reddy KK, Singh SK, Dessalew N, Tripathi SK, Selvaraj C. Pharmacophore modelling and atom-based 3D-QSAR studies on N-methyl pyrimidones as HIV-1 integrase inhibitors. J Enzyme Inhib Med Chem., 2012, 27(3), 339-47 (IF=1.495). 102. Daisy P; Vijayalakshmi P, Selvaraj C, Singh SK, Saipriya K. Targeting Multidrug Resistant Mycobacterium tuberculosis HtrA2 with Identical Chemical Entities of Fluoroquinolones. Indian J Pharm Sci., 2012, 74 (3), 217-22 (IF=0.338). 103. Rayalu DJ, Selvaraj C, Singh SK, Ganeshan R, Kumar NU, Seshapani P. Homology modeling, active site prediction, and targeting the anti hypertension activity through molecular docking on endothelin - B receptor domain. Bioinformation. 2012, 8(2), 81-6 (IF=0.62). 2011
104. Daisy P, Singh SK, Vijayalakshmi P, Selvaraj C, Rajalakshmi M, Suveena S. A database for the predicted pharmacophoric features of medicinal compounds. Bioinformation. 2011, 6 (4), 167-8 (IF=0.62). 105. Selvaraj C, Tripathi SK, Reddy KK, Singh SK. Tool development for Prediction of pIC50 values from the IC50 values - A pIC50 value calculator. Curr Trend Biotech Pharm., 2011, 5(2), 1104-1109 (IF=0.0). 2008-2010
106. Rao NK, Yadav A, Singh SK. An ab initio quantum mechanical drug designing procedure: application to the design of balanced dual ACE/NEP inhibitors. J Mol Model. 2009; 15(12):1447-62 (IF=2.336). 107. Singh P, Devi YS, Singh SK. Pharmacophoric Analysis and Molecular Docking Studies on Selective Cyclooxygenase-2 (COX-2) Inhibitors and Their Hits. J Biomol Struct Dyn., 2009, 26(6), 863-864 (IF=1.124). 108. Singh SK, Tripathi SK, Dessalew N. CoMFA and CoMSIA-A 3D Quantitative Structure Activity Relationship Prediction on Benzodipyrazoles Series as Cyclin Dependent Kinase 2 (CDK2) Inhibitors. J Biomol Struct Dyn., 2009, 26(6), 851-852 (IF=1.124). 109. Rao NK, Singh SK, Jain S, Sonker M, Banerjee A, Aswathi A, Krishna A, Yadav A. Challenges in multi target drug designing and development of an accurate designing procedure. Biobytes. 2009, 4, 10-12 (IF=0.0). 110. Tripathi SK, Singh S, Singh SK. Pharmacophoric analysis and Molecular Docking studies on antifungal Azoles as CYP51 inhibitors. Biobytes. 2009, 4:37-41 (IF=0.0). 111. Dessalew N, Singh SK. 3D-QSAR CoMFA and CoMSIA study on benzodipyrazoles as cyclin dependent kinase 2 inhibitors. Med Chem., 2008, 4(4), 313-21 (IF=1.642). 112. Rehna EA, Singh SK, Dharmalingam K. Functional insights by comparison of modeled structures of 18kDa small heat shock protein and its mutant in Mycobacterium leprae. Bioinformation. 2008, 3(5), 230-4 (IF=0.62). 2006-2007
113. Dessalew N, Singh SK, Bharatam PV. 3D-QSAR CoMFA Study on Aminothiazole Derivatives as Cyclin Dependent Kinase 2 Inhibitors. QSAR & Comb Sci., 2007, 26(1), 85-91 (IF=1.55). 114. Singh SK, Dessalew N, Bharatam PV. 3D-QSAR CoMFA study on oxindole derivatives as cyclin dependent kinase 1 (CDK1) and cyclin dependent kinase 2 (CDK2) inhibitors. Med Chem., 2007, 3(1), 75-84 (IF=1.363). 115. Singh SK, Dessalew N, Bharatam PV. 3D-QSAR CoMFA study on indenopyrazole derivatives as cyclin dependent kinase 4 (CDK4) and cyclin dependent kinase 2 (CDK2) inhibitors. Eur J Med Chem., 2006, 41(11), 1310-9 (IF=3.447). Before 2005
116. Yadav A, Singh SK. Common binding mode for structurally and chemically diverse non-nucleosidic HIV-1RT inhibitors. J Mol Struc-THEOCHEM., 2005, 723, 205- 209 (IF=1.545). 117. Yadav A, Singh SK. Threshold interaction energy of NRTI's (2'-deoxy 3'-substituted nucleosidic analogs of reverse transcriptase inhibitors) to undergo competitive inhibition. Bioorg Med Chem Lett., 2004, 14(10), 2677-80 (IF=2.420). 118. Yadav A, Singh SK. Pharmacophoric features of nucleosidic HIV-1RT inhibitors. Bioorg Med Chem., 2003, 11(8), 1801-7 (IF=2.793).
BOOK CHAPTERS
1. Panwar, U,; Singh, P,; Singh, S. K. Medicinal Application of Synthetic Biology, Synthetic Biology: Omics Tools and Their Application, 2018, [Springer Nature Accepted], Doi: 10.1007/978-981-10-8693-9.
2. Nayak, C,; Chandra, I,; Singh, P,; Singh, S. K. Omics-Based Nanomedicine, Synthetic Biology: Omics Tools and Their Application, 2018, [Springer Nature Accepted], Doi: 10.1007/978-981-10-8693-9.
3. Suryanarayanan, V,; Panwar, U,; Chandra, I,; Singh, S. K. De Novo design of ligands using computational methods, Springer Protocols: Methods of Molecular Biology, 2018; 1762:71-86 (ISBN: 978-1-4939-7755-0) Humana Press, New York.
4. Aarthy, M,; Usha, S,; Singh, S. K. In Silico studies for the discovery of Leads to inhibit Cyclin-Dependent Kinase 2 (CDK2), Advances in Studies on Enzyme Inhibitors as drug, Volume 1: Anticancer and Antiviral Drugs; 2017; 99-138, (ISBN: 978-1-53610-504- 9) Nova Science Publishers.
5. Omer, A,; Suryanarayanan, V.; Selvaraj, C.; Singh, S. K. Singh, P.; Explicit Drug Repositioning: Predicting Novel Drug–Target Interactions of the Shelved Molecules with QM/MM-Based Approaches, Advances in Protein Chemistry and Structural Biology, 2015; 100:89-112, (ISBN: 978-0-12-802003-6) Elsevier Science direct (IF:3.036).
6. Karthiga A, Tripathi, S.K.; Singh P., Singh, S.K. Protein-Protein Interaction Inspire the De Novo Design of Cyclin-Dependent Kinases: Peptide Inhibitors, Cyclin-Dependent Kinase (CDK) Inhibitors: Methods and Protocols, 2016;1336:59-66, (ISBN: 978-1-4939- 2925-2) Springer publication.
7. Tripathi, S.K.; Singh, P.; Singh, S.K. Fragment-based de novo designing of Cyclin- dependent kinase 2 inhibitors, Mar Orzáez et al. (eds.), Cyclin-Dependent Kinase (CDK) Inhibitors: Methods and Protocols, 2016;1336:47-58, (ISBN: 978-1-4939-2925-2) Springer publication.
8. Karthiga, A., Sanjeev Kumar Singh. Safe and effective stem cell therapy promises to revolutionise 21st century medicine, Emerging Technologies of 21st Century, 2015, 127- 143, 2014, (ISBN : 9789383305339), New India Publishing Agency.
9. Selvaraj, C., Singh, S.K. CAVD-Computer Aided Vaccine Design: Prevention is Better than Cure, Information and Knowledge Management tools techniques and practices, 2013, (ISBN: 9789381450628), New India Publishing Agency.
10. Reddy, K.K.; Singh, S.K. Protein-Protein Interactions: Computational Tools and Methods, Information and Knowledge Management tools techniques and practices 2013, (ISBN: 9789381450628), New India Publishing Agency.
11. Tripathi, S.K.; Singh, S.K. Protein Structure Prediction and Visualization, Information and Knowledge Management tools techniques and practices, 2013, (ISBN: 9789381450628), New India Publishing Agency.
12. Omer, A.; Singh, R.K.; Selvaraj, C., Singh, S.K. Singh, P., Predictive Toxicology- A Machine Learning Approach, Information and Knowledge Management tools techniques and practices, 2013, (ISBN: 9789381450628), New India Publishing Agency.
13. Tripathi, S.K.; Singh, P.; Singh, S.K. Computational Toxicology: A Powerful Tool towards the Drug Designing, Recent Trends in Computational Biology and Computational Statistics Applied in Biotechnology and Bioinformatics, 2011.
14. Reddy, K.K.; Singh, S.K. A Data mining and text mining in Bioinformatics, Recent Trends in Computational Biology and Computational Statistics Applied in Biotechnology and Bioinformatics, 2011.
15. Selvaraj, C., Tripathi, S.K.; Singh, S.K. Active Sites prediction on molecular modelling studies, Recent Trends in Computational Biology and Computational Statistics Applied in Biotechnology and Bioinformatics, 2011.
REVIEWER OF JOURNAL
Journal of Chemical Information and Journal of Molecular Structure: Modeling THEOCHEM European Journal of Medicinal FEMS Microbiology Letters Chemistry Bioorganic and Medicinal Chemistry RSC Advances Letters Bioorganic and Medicinal Chemistry Molecular Biosystems Pattern Recognition Letters Chemical Biology and Drug Design Plos Computational Biology Plos one Proteins: Structure, Function and Journal of Molecular Graphics and Bioinformatics Modelling Journal of Biomolecular Structure and Microbial Pathogenesis Dynamics SAR and QSAR in Environmental Molecular Simulations Research Medicinal Chemistry Journal of Proteins and Proteomics Current Computer-Aided Drug Design Journal of Enzyme inhibition and Medicinal Chemistry Medicinal Chemistry Research Journal of Molecular Recognition Journal of Theoretical Biology Journal of Receptor and Signal Transduction Journal of Molecular Structure Journal of Enzyme inhibition and Medicinal Chemistry Journal of Microbiology and Medicinal Chemistry Research Biotechnology Journal of Pesticide Biochemistry and Current Pharmaceutical Design Physiology
COMPUTATIONAL SKILL AND EXPERIENCES
Research experience in Drug Discovery and their application in Biological system. Experience in designing novel chemical entities for various therapeutic areas and calculating interaction energies of the molecules within active site residues of biological targets. Experience of using Windows, LINUX, UNIX and Mac operating system. Experience in using other Molecular Modeling, Computational Chemistry and Bioinformatics software‟s like , SYBYL 7.0, Discovery Studio, CCDC, GOLD, MOE, Cerius2, Insight II, TOPKAT, CHEM-X, Bio Suite, GCG, SCHRODINGER Software, AMBER, GROMACS, Marvin Suit, Modeller, AUTODOCK etc. Experience of various M.O. Calculations packages like GAUSSIAN 03 (Linux & windows), SPARTAN Experience in using visualization software like PyMol, PDB Viewer, Rasmol, NOC, MOLDEN, MOLEKEL, Chimera, VMD etc. Working experience on Centos workstation, SUN workstation, SGI- Altix (6 CPUs), SGI-Tezro (4 CPUs), SGI Power Onyx, Octane 2, SGI Fuel, IBM server and HP multi processor cluster. Knowledge of biological databases and development. Experience of EMBOSS, BLAST, CLUSTAL X/Wetc.