conferenceseries.com 1519th Conference
MedChem & TDD 2017
18th International Conference on Medicinal Chemistry & TargetedDrug Delivery December 06-08, 2017 Dallas, USA
Poster Presentations Day 3
Page 33 conferenceseries.com Viviana Berenice Rodríguez Torres et al., Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
A facile synthesis of novel azolyl-1,3,4-oxadiazole derivatives under conventional and microwave conditions Viviana Berenice Rodríguez Torres, Veronica Rivas Galindo and Eugenio Hernandez Fernandez Universidad Autónoma de Nuevo León, México
uberculosis (TB) is a chronic infection caused by Mycobacterium tuberculosis (Mtb). This bacteria can develop resistance Tto the antimicrobial drugs used to cure the disease, such as multidrug-resistant TB (MDR-TB) and the extensively drug-resistant TB (XDR-TB), being a worldwide public health problem that is closely associated with poverty, malnutrition, overcrowding and inadequate health care. In addition, there are several problems with the currently available treatment for TB, such as non-adherence due to its long duration, complexity, adverse events, and the toxicity profiles of anti-retroviral and anti-TB drugs. Thus, there is clear need for the development of potential new agents that should reduce the treatment duration, possess an acceptable tolerability profile, and be active against patients with MDR/XDR TB and HIV infection. To make a contribution to this development; in this project we carried out the synthesis of novel azolyl-oxadiazoles 4a-d (45-92%), under conventional and microwave (MW) conditions, being the second a fast, efficient and environment friendly methodology. The structure of all compunds were confirmed by Nuclear Magnetic Resonance (1H NMR and13 C NMR), Infrared Spectroscopy (IR) and High Resolution Mass Spectrometry (HMRS).
Biography Viviana Berenice Rodríguez Torres is currently studying ninth semester of Industrial Chemestry at Universidad Autonoma de Nuevo León School of Chemestry. She has worked in a summer research at Universidad Nacional Autónoma de México in 2017. She has presented two posters, “Green synthesis of hydroxyacet- amides from ethyl azolyl acetates. obtained by microwave irradiation” at the Tercer Simposio Iberoamericano de Química Orgánica (SIBEAQO-III) in Portugal on September 2016 and “Synthesis of azolyl-oxadiazoles derivatives under microwave irradiation” at IV Congreso Internacional de Química e Ingeniería Verde on September 2017.
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Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 34 conferenceseries.com Martha Laura Hernandez Carrillo et al., Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
Synthesis, antibacterial and cytotoxic evaluation of hydrazide and amino-oxadizole derivatives Martha Laura Hernandez Carrillo, Ma Elena Cantu Cardenas, Veronica M Rivas Galindo and Eugenio Hernandez Fernandez Universidad Autonoma de Nuevo Leon , Mexico
ncidence of microbial infections caused by opportunistic pathogens, often characterized by high mortality rates, has increased Iin recent decades. A matter of concern in the treatment of bacterial infections is the limited number of effective antibacterial drugs. Many of the currently available drugs are toxic, allow recurrence or lead to the development of resistance due in part to prolonged periods of administration. Due to this global public health problem, there is a real perceived need to discover new compounds that are endowed with antibacterial activities, possibly acting through mechanisms of action different from those of known drugs to which many pathogens are now resistant. Currently, there are compounds that incorporate into their structure five-membered heterocycles containing N and O, which exhibit biological activity. In this work, we present the synthesis of the following hydrazides and amino-oxadiazoles derivatives, and its antibacterial and cytotoxic evaluation. The synthesis of the hydrazides and oxadiazoles was carried out by microwave irradiation using ethanol and methanol as solvents to generate the corresponding products with good chemical yields. Each of the products were purified by column chromatography and their characterization was carried out by NMR 1H 13C, FTIR and MS. The antibacterial activity was carried out by diffusion in agar and broth microdilution method, using gram positive and gram negative bacteria.
Biography Martha Laura Hernández Carrillo has completed her Bachelor’s Degree in Clinical Chemist Biologist from Universidad Autónoma de Nuevo León Faculty of Medi- cine. She is currently a Master in Science student in the Universidad Autónoma de Nuevo Leon Faculty of Chemical Sciences.
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Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 35 conferenceseries.com Juan Alberto Reyna Torres et al., Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
Synthesis and characterization of azolyl-acetic acids and azolyl-β-hydroxyacetamides assisted by microwave irradiation Juan Alberto Reyna Torres, Gladiola Noemí Machuca Pérez, Verónica M Rivas Galindo, Perla Elizondo Martínez and Eugenio Hernández Fernández Universidad Autónoma de Nuevo León, México
asy and efficient synthesis of compounds with biological activity are of great interest due to health problems worldwide. EReason why diverse groups of investigation dedicate their efforts to develop new strategies of synthesis to accede to new compounds of a fast and efficient way. In this sense, the synthesis of azolyl-acetic acids and azolyl-β-hydroxyacetamides assisted by microwave irradiation is a unique methodology that allows to obtain these kind of compounds with better chemical yields, in little time of reaction and use of reagents more friendly with the environment. In this work, five azolyl-esters 3a-e were obtained by reaction between the corresponding azole 1a-d with ethyl bromoacetate 2, by ultrasound. Subsequently, with the compounds pure in hand, the hydrolysis reaction was carried out under microwave irradiation between the azolyl-esters 3a-e in
the presence of K2CO3 and ethanol as solvent, to generate azolyl-acetic acids 4a-e. On the other hand, the amidation reaction of azolyl-esters 3a-e with ethanolamine using microwave irradiation and solvent free, generated the azolyl-β-hydroxyacetamides 5a-e. All compounds were characterized by infrared spectroscopy (FT-IR), Nuclear Magnetic Resonance 1H, 13C (NMR 1H, 13C) and High Resolution Mass Spectrometry (HRMS).
Biography Juan Alberto Reyna Torres is ninth semester student of the Facultad de Ciencias Químicas at the Universidad Autónoma de Nuevo León.
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Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 36 conferenceseries.com Gladiola Noemi Machuca Pérez et al., Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
Synthesis and characterization of azolyl-2-oxazolines assisted by microwave irradiation Gladiola Noemi Machuca Pérez, Juan A Reyna Torres,Verónica M Rivas Galindo, Susana T López Cortina and Eugenio Hernández Fernández Universidad Autónoma de Nuevo León, Mexico
asy and efficient synthesis of compounds with biological activity are of great interest due to health problems worldwide. EReason why diverse groups of investigation dedicate their efforts to develop new strategies of synthesis to accede to new compounds of a fast and efficient way. In this sense, the synthesis of azolyl-acetic acids and azolyl-β-hydroxyacetamides assisted by microwave irradiation is a unique methodology that allows to obtain these kind of compounds with better chemical yields, in little time of reaction and use of reagents more friendly with the environment. In this work, five azolyl-esters 3a-e were obtained by reaction between the corresponding azole 1a-d with ethyl bromoacetate 2, by ultrasound. Subsequently, with the compounds pure in hand, the hydrolysis reaction was carried out under microwave irradiation between the azolyl-esters 3a-e in
the presence of K2CO3 and ethanol as solvent, to generate azolyl-acetic acids 4a-e. On the other hand, the amidation reaction of azolyl-esters 3a-e with ethanolamine using microwave irradiation and solvent free, generated the azolyl-β-hydroxyacetamides 13 5a-e. All compounds were characterized by infrared spectroscopy (FT-IR), Nuclear Magnetic Resonance 1H, 13C (NMR 1H, C) and High Resolution Mass Spectrometry (HRMS).
Biography Gladiola Noemi Machuca Pérez is a Biochemical Engineering student of third-semester, She has completed her Master's degree in Sciences with Orientation in Pharmacy in Facultad de Ciencias Químicas, Universidad Autónoma de Nuevo León.
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Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 37 conferenceseries.com Solida Long et al., Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
Aminocarbazole alkaloid derivatives as potential modulators of p53mutants Solida Long, Joana Loureiro, Nanthicha Thongdee, Madalena M Pinto, Ploenthip Puthongking, Lucília Saraiva and Emilia Sousa University of Porto, Portugal
he tumor suppressor protein p53 is a major regulator of key cellular processes, including cell cycle arrest, apoptosis, DNA Trepair, stemness, invasion and migration. TP53 is the most commonly mutated gene in human cancer. In fact, over half of human cancers contain p53 mutations, particularly missense mutations, preferentially localized within the p53 DNA- binding domain. Mutant p53 is frequently associated with patient poor prognosis due to more aggressive tumor phenotypes, particularly increased proliferation, metastasis and resistance to therapy (REF). Heptaphylline is a carbazole alkaloid, isolated from Clausena harmandiana with promising antitumor effects. Herein, the semisynthesis of heptaphylline and two related secondary metabolites was performed for the purposes of enhancing their antitumor activity and improve physico-chemical properties. The molecular modifications were based on introduction of amine derivative moieties, which are present in some known p53 modulators. Reductive aminations using sodium triacetobohydride in acidic conditions were applied on three natural isolated carbaldehyde carbazole alkaloids to obtain a small library of amino derivatives. Both natural isolated carbazoles and amino derivatives were tested for their ability to inhibit tumor cell growth in human tumor cell lines expressing different forms of p53 (wild-type, mutants). Moreover, using a yeast-screening assay (REF), it was investigated the ability of heptaphylline to reactivate several mutant p53 forms with high prevalence in human cancer. Natural occuring carbazoles
and the first series of amines investigated showed promising tumor cell growth inhibitory effects (GI50<10μM). Also, some derivatives reestablished the wild-type-like activity to several mutant p53 in yeast, behaving as potential reactivators of mutant p53. These results suggest the discovery of a potential lead compound for the development of anticancer agents p53 modulators.
Biography Solida Long is currently pursuing her PhD from University of Porto, Portugal, in Faculty of Pharmacy. She is a Lecturer from Bioengineering Department, Royal University of Phnom Penh, Cambodia.
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Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 38 conferenceseries.com Arora T K et al., Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
Quantification of antimalarial drugs in India Arora T K, Valecha N and Neena Valecha National Institute of Malaria Research, India
ubstandard and counterfeit antimalarial medicines pose a serious threat to public health. These counterfeit/substandard Smedicines increase the mortality by decreasing efficacy; it also increases the threat of emergence of drug resistance, adverse effect from incorrect excipients/ active ingredients which may be potentially dangerous to the patients. Owing to this, a pilot study was conducted to survey quality of drugs collected from different malaria endemic areas of India. The survey was conducted in different geographical regions based on malaria endemicity i.e. Uttar Pradesh (U.P.), Mizoram, Meghalaya, Gujarat, Madhya Pradesh. Antimalarial samples of ACT (Artesunate+Sulphadoxine-pyremethamine), (Artesunate+Lumefantrine), Chloroquine, Primaquine were collected for qualitative analysis. A mystery shopper approach was used for collection of samples. The quality of antimalarial drugs from these areas were assessed by using Global Pharma Health Fund Minilab test kit. This includes physical/visual inspection and disintegration test, thin-layer chromatography. High performance liquid chromatography was carried out for quantitative assessment of active pharmaceutical ingredient. A total of 101 brands out of which 38 were for CQ, 38 for AL, 7 for AS+SP, 18 for primaquine were tested from different sites. In this study, 97.03% of the tablets passed minilab disintegration, 2.97% consisting did not pass disintegration test. The variable disintegration and retention factor might be due to improper handling during storage, humid temperature, transportation and distribution. However, HPLC analysis confirms standard active pharmaceutical ingredient in the tablets.
Biography Arora T K has completed PhD in Pharmacology (Feb 2010-2014) from Uttarakhand Technical University, Dehradun. She has six months (6 months) (Dec 2014-May 2015) of research experience on the position of Research Assistant in National institute of Malaria research (ICMR), Dwarka, Sec 8, New Delhi and Two years and six months (2.6 Years) (Mar 2012-September 2014) teaching experience on the position of Assistant Professor in P.D.M College of pharmacy, Bahadurgarh, Haryana.
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Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 39 conferenceseries.com Paranjeet Kaur et al., Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
Computer aided drug design of pharmaceuticals: An valuable tool in the drug discovery and development Paranjeet Kaur and Gopal L Khatik Lovely Professional University, India
n this fast growing era, advanced technologies have been emerged as a unique databank in transforming high throughput Idata into datasets which stores the information in order to optimize the hypothesis. It plays greater role in the field of medicinal chemistry involving the computer applications to find the solution of interesting chemical problems. To facilitate drug discovery process, computational approaches have set landmark in whole drug discovery process pipeline from target identification and mechanism of action to identification of lead and drug candidate. These approaches are highly reliable in making cost effective personalized medicines. We searched the scientific database using relevant keywords. Among the searched literature, only peer-reviewed papers were collected which addresses our questions. The retrieved quality papers were screened and analyzed critically. The key findings of these studies included along with the importance. The quality research papers are included in this review, particularly the computational approaches which account for design and development of cost effective personalized medicines. Researchers came up with several approaches which facilitate gaining in-depth knowledge of disease mechanism which offers new concept for developing new drug candidates. This review discusses the important aspects of information technologies and chemoinformatics as a tool in the drug design and discovery process.
Biography Paranjeet Kaur has completed her Masters in Pharmacy in year 2015 from Lovely Professional University and pursuing PhD in Pharmaceutical Chemistry from Lovely professional University. She has published 7 papers in reputed journals and is working as Junior Research Fellow under Science and Engineering Research Board (SERB act 2008) Department of Science and Technology, Government of India in Lovely professional University.
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Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 40 conferenceseries.com Miguel Angel Reyes González et al., Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
Synthesis of quiral oxazolines and thiazolines from triethyl phosphonoacetate Miguel Angel Reyes González, Alejandra Garza Ramírez and Eugenio Hernádez Fernández Universidad Autónoma de Nuevo León, México
uberculosis (TB) is a disease which results from infection by Mycobacterium tuberculosis (Mtb) and it has been Tresponsible for the death of almost 30 million of people around the world. In Mexico, on year 2012, about 19,735 new cases of tuberculosis were reported, in which roughly 81% were pulmonary type and 395 were drug resistant occurrences. Due to this cause, it is of great importance to develop new chemotherapeutic agents derived from oxazolines and thiazolines with the purpose of obtaining better results on the activity of anti-TB, with low cytotoxicity and reducing the appearance of resistant strains. The objective of this project is synthetize oxazolines 4 and thiazolines 5 under microwave irradiation (MW), which will reduce the reaction times, the quantity of the reagents and the energy consumption. In order to achieve this goal, it was used triethyl phosphonoacetate 1 with a variety of amino alcohols to obtain the amides 2 and thioamides 3, which later they were
treated with K2CO3 and EtOH under MW conditions, followed by the addition of various aromatic aldehydes. In conclusion, oxazolines 4 and thiazolines 5 were successfully obtained with short reaction times, without catalyzer utilization, and with the minimum amount of solvent.
Biography Miguel Angel Reyes González has obteined his degree of Industrial Chemist from Morelos State Autonomus University, later he has worked two years in the water tratament industry. In 2012, he has completed his Master’s degree in Science from Morelos State Autonomus University. In 2016, he has received his PhD degree in Science from Morelos State Autonomus University. Currently, he is pursuing his Postdoctoral studies from Nuevo León Autonomus University Faculty of Chem- istry Sciences in addition to teaching laboratory courses undergraduate level. He has five papers in national and international journals.
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Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 41 conferenceseries.com Naoto Motoyama et al., Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
Interaction analysis of MDM2 inhibitor by fragment molecular orbital method Naoto Motoyama1, Tatsuya Takagi1, Tian Yu-shi1, Hirotomo Moriwaki1 and Norihito Kawashita2 1Osaka University, Japan 2Kindai University, Japan
53 protein, which has various kinds of functions such as angiogenesis inhibitor, DNA repair and apotosis, is a transcription pfactor controlling many gene groups. Among these gene groups, it is well-known that p53 is inhibitted by MDM2 (Mouse Double Minute 2 homolog), and mutation of p53 can cause cancer. Thus, it was proposed that inhibition of MDM2-p53 interactions must be a promising therapeutic anti-cancer strategy and some inhibitors have been reported. In this study, we calculated inter-fragment interaction energies (IFIE) of co-crystal structure of MDM2 with inhibitors by fragment molecular orbital (FMO) method and analysed the linearity between the calculated and the experimental intermolecular interaction energies. All calculations were conducted by the use of the structures after protonations, and energy minimizations of hydrogens by MOE2014. We used ABINIT-MP6.0+[1] for FMO calculations. Ab initio MP2 method and 6-31G* basis set were used. We calculated 18 structures and obtained a good correlation between sum of IFIEs and experimental inhibitory activities (R=0.780). In addition, we found some significant fragments for MDM2-inhibitor interactions. Moreover, we calculated some co-crystal structures of MDM2 with inhibitors of which co-crystal structures have not been published to PDB after changing some parts of inhibitor’s structures. We also obtained a good correlation between predicted and experimental inhibitory activities. Thus, we concluded that FMO method is effective for in silico drug design.
Biography Naoto Motoyama has completed his BS degree from Osaka University. Currently, he is pursuing his Postgraduate degree. He has participated in a reputed con- ference in Japan.
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Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 42 conferenceseries.com Tewodros Getachew Bekele et al., Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
Development of supramolecular cyclodextrin gel for selective separation of sugars in water Tewodros Getachew Bekele1 and Takashi Hayashita2 1JETRO, Ethiopia 2Sophia University, Japan
imple sugars play vital role in biological functions in living cells. The three commonly known monosaccharides glucose, Sgalactose and fructose used as energy source by organisms. Glucose, exclusively brain fuel has to be regulated in human body to prevent our brain from any potential fuel shortage. Significant drop in blood sugar level can cause lack of concentration, dizziness and headache. Due to this reason it is very critical to develop a chemical sensor that is cheap, simple to use, rapid and efficient to measure and monitor blood glucose level. Supramolecular cyclodextrin polymeric gel is synthesized for the separation of monosacchrides in aqueous solution. A nanometric hollow molecule i.e. cyclodextrin is polymerized by using polymerizing agent and form inclusion complexation with naphthalene probe. Boronic acid is used as sugar recognition terminal, naphthalene as reporter site and alkyl chain as a tail to maximize inclusion complexation. The adsorption phenomenon was investigated by using HPLC, UV-VIS spectrometer and Fluorescence spectrometer. The equilibrium adsorption isotherm was analyzed by using Langmuir modeling. Boronic Naphthalene (B-Nap-Cn) probe was synthesized for selective binding by reacting with cis-1,2-diol and cis-1,3-diols to form reversible covalent complexes. Probes with alkyl chain length of C-4, C-8 and C-12 were synthesized to analyze chain length effect. Results showed that, fructose and glucose showed high amount of adsorption towards B-Nap-C4/-CyD gels and increase in alkyl chain resulted decrease in amount of adsorption for glucose, fructose and galactose. In B-Nap-C4/-CyD gel adsorption analysis, all three sugars had showed increase in adsorption amount with increasing concentration. This is probably the larger cavity -CD could enable probes to freely adjust their active side to bind the sugar. In Summary, B-Nap-Cn incorporated supramolecular cyclodextrin polymeric gel is promising chemical sensor that can be utilized to examine blood sugar level.
Biography Tewodros Getachew Bekele is a young Research Member of Ethiopia Biotechnology Institute, which established in 2016. He has earned his Undergraduate degree from Bahir Dar University in Chemical Engineering and has three (3) years of experience in the manufacturing industry (Sugarcane industry) as a shift Supervisor. In 2014, he got a scholarship from Government of japan and studied M.Sc in Green Science and Engineering at Sophia University, Tokyo, Japan. His research interest is to study about molecular assembly and gel synthesis using supramolecular natural interaction.
Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 43 conferenceseries.com Hong Sik Han, Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
The development of antiviral agent for Hepatitis B virus Hong Sik Han University of Science and Technology, Korea
nfection of Heapatitis B virus (HBV) was widely known for causing 680,000 deaths annually worldwide and 240 million Iindividuals suffer from chronic HBV infection. It is a key cause of fatal liver cirrhosis and hepatocellular carcinoma. Even if there are several treatment options for chronic HBV infections, they also have some disadvantages. Nucleot(s)ide analogues (NAs), such as telbivudine, lamivudine, adefovir, tenofovir, entecavir, can be used as rapid effects on HBV polymerase and reverse transcriptase activity. But, it give rise to problems of drug-resistant HBV strains and the requirement of the patient for essentially lifelong treatment. Thus, it needs to be considered about developing drug which target different stages. The HBV nucleocapsid is an essential element that can encapsulate the HBV pgRNA, as well as HBV polymerase. Because of its critical roles in viral assembly, it has been attracted as a target of HBV. Among many classes, represnetative two inhibitors are belived as SBAs (sulfamoylbenzamides) and HAP (heteroaryldigydropyrimidines). Due to outstanding similarity and difference between both of their chemical structures and binding poses in same pocket, it is attracting us to structure-based drug design and synthesis for HBV inhibition. With aim to improve the anti-HBV activity, we found some activity compound.
Biography Hong Sik Han has completed his Bachelor’s degree in Chemistry at the Kangwon National University, Korea in 2015 and He is now in the process of graduate courses in Medicinal and Pharmaceutical Chemistry at University of Science and Technology, Korea. (prof. Soo Bong Han) He is interested in both Drug Discovery (HBV inhibitors) and Development of useful reactions. (Organometallic catalysis which utilize especially visible light).
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Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 44 conferenceseries.com 1519th Conference
MedChem & TDD 2017
18th International Conference on Medicinal Chemistry & TargetedDrug Delivery December 06-08, 2017 Dallas, USA
Accepted Abstracts
Page 45 conferenceseries.com Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
Aryl sulphonamide based indolo-quinazolinones as potential anticancer agent: Rational drug design studies Rajak H1, Parmar P1, Singh A1, Raghuwanshi K1 and Veerasamy R2 1Guru Ghasidas University, India 2AIMST University, Malaysia
he persuit of better anticancer drugs and the significance of indoles and quinazolines as anticancer pharmacophore, prompted us Tto perform the synthesis of some novel quinazolines for their anticancer activity. A series of novel indolo[2,1-b]-quinazolinone derivatives fused with aryl sulphonamide nucleus were synthesized for their anticancer activity. The chemical structures of the compounds were elucidated by spectral (IR, 1H-NMR and MS) analysis. The anticancer activities of the compounds were investigated using MCF-7 (Breast) and A-549 (Lung) cell lines. The promising results were observed and efforts were also made to accomplish structure-activity relationships among synthesized compounds. A novel series of indolo-quinazoline possessing benzene sulphonamides were synthesized for their potential anticancer activity. These results indicate that these compounds may constitute a new class of anticancer agents. [email protected]
Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 46 conferenceseries.com Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
Conformational changes of nucleotide-bindings site for the antibiotics development against D-ala-D-ala ligase from Acinetobactor baumannii Lin-Woo Kang Konkuk University, South Korea
cinetobacter baumannii, which is emerging as a multidrug-resistant nosocomial pathogen, causes a number of diseases, Aincluding pneumonia, bacteremia, meningitis, and skin infections. With ATP hydrolysis, the D-alanine-D-alanine ligase (DDL) catalyzes the synthesis of D-alanyl-D-alanine, an essential component of bacterial peptidoglycan. Structural studies showed the flexible conformational changes in the ATP-binding site, more specifically both the hydrophobic nucleotide base binding site and the hydrophilic triphosphate binding site with the movement of the central domain and serine-loop. The central domain of AbDDL (DDl from Acinetobacter baumannii) can have an ensemble of the open and closed conformations before the binding of substrate ATP. In other DDL structures from Xanthomonas oryzae pv. oryzae and Yersinia pestis, the serine-loop and the ω-loop showed flexible conformations, especially the serine-loop is mainly responsible for the conformational change in substrate nucleotide phosphates. Currently, computer-aided drug designing methods has been actively and efficiently used. The detailed catalytic mechanism and structural information will be helpful in applying the CADD method in drug discovery. [email protected]
Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 47 conferenceseries.com Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
Polyfunctional flavonoids: Design, synthesis and biological evaluation against Alzheimer’s disease Manjinder Singh and Om Silakari Punjabi University, India
Objective: To design the synthesis and biological evaluation of polyfunctional flavonoids against Alzheimer’s disease. Methods: The various flavonoid derivatives used were synthesized by Baker-Venkataraman rearrangement. Synthesized compounds were characterized by different analytical techniques like NMR, IR and mass spectrometry. All compounds were tested for the estimation of acetylcholinesterase inhibitory activity using Ellman’s method, in vitro estimation of advanced glycation end products (AGEs) formation inhibitory assay and oxygen-radical absorbance capacity using DPPH method. The binding patterns of potent compounds with AChE enzyme were analyzed by molecular docking studies using the Glide program of Schrodinger software. Results & Discussion: Out of all the synthesized compounds, 5m, 5b and 5j were the most potent acetylcholinesterase inhibitors. Additionally, most of the compounds exhibited radical scavenging activity comparable to ascorbic acid with considerable AGEs formation inhibitory activity as the fluorescence of AGEs was shown to be remarkably inhibited by all the synthesized compounds. The molecular docking study showed that potent compounds displayed good anticholinesterase activity to be able to bind with both CAS and PAS pockets of the AChE. Conclusion: On the basis of the present study it can be concluded that synthesized compounds are effective in modulating three pathophysiological pathways of Alzheimer’s disease and may be explored for its treatment. [email protected]
Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 48 conferenceseries.com Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
Fragment molecular orbital method based interaction analysis between cell adhesion factor FimH and mannose derivatives Norihito Kawashita, Yu-Shi Tian and Tatsuya Takagi Osaka University, Japan
imH plays a critical role in cell-cell adhesion of adherent-invasive Escherichia coli (AIEC) and uropathogenic Escherichia coli F(UPEC) by the interaction with mannose in their host cell. Hence, a number of mannose derivatives are reported for inhibiting the interaction, and they become drug candidates for these infections. To find notable information for structure optimization, we calculated inter-fragment interaction energy (IFIE) of their complexes by fragment molecular orbital (FMO) method and analyzed the strength of the correlation by comparing it with the experimental data. If the correlation is fine in the system, IFIE is a major parameter of the modification to develop more potent inhibitor. In our study, twelve crystal structures of the FimH and mannose derivatives were used for FMO calculation. The complexes for calculation were prepared by MOE (CCG Inc.). One of the crystal water was included in the complexes. ABINIT-MP6.0+ software, MP2 levels, and 6-31 g(d) basis set were used for FMO calculation. Then we considered the correlation between IFIE and the enthalpy change of ligands. From the result of the calculations, correlation between IFIE of twelve complexes and their enthalpy change, ΔH was moderate (R=0.51). However, when we removed three outliers, the coefficient R was improved to 0.90. An excellent correlation between IFIE and the enthalpy changes was observed. The results suggested that IFIE is available for the prediction of ΔH in these systems. This work is a part of construction of the FMO-based drug discovery platform, using HPCI system. Computational resources of the K computer provided by the RIKEN Advanced Institute for Computational Science through the HPCI System Research project were also used in this research.
Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 49 conferenceseries.com Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
Combined 2D- / 3D-QSAR, molecular docking, accelerated molecular dynamics simulation and QM/MM calculation studies on pepstatin A analogues as cathepsin D inhibitors Olayide A Arodola and Mahmoud E S Soliman University of KwaZulu-Natal, South Africa
Introduction/Aim: Cathepsin D, one of the attractive targets for the treatment of breast cancer, has been implicated in HIV neuropathogenesis since it increases intracellular viral replication. However, its mechanism of action has neither been fully explored nor well understood. This study aims at developing a predictive quality approach to understanding the mechanism of action of cathepsin D in the treatment of HIV and breast cancer. Methods: Herein, we employed diverse computational methodologies including 2D-QSAR, 3D-QSAR, hybrid QM/MM, accelerated molecular dynamics, MM-PBSA, Principal component analysis, residue interaction network, cross-correlation, potential energy analysis, RMSD, RMSF to investigate the stability, fluctuation and detailed binding modes between Cathepsin D and 78 pepstatin A analogues. Results: The 3D-QSAR model shows good predictive ability with R2 of 0.780 and Q2 of 0.574 while 2D-QSAR model has R2 of 0.821 and Q2 of 0.365. Cross-correlation provided insight into atomic motions with respect to their biological function. RMSD and potential energy analyses showed the stability of the 5 compounds in the enzyme and RMS deviation of C-alpha were not more than 1Å. PCA analysis showed that the two eigenvectors account for >37.1% of all motions in all the complexes analysed in this study. Conclusions: The insight gained from this study offer theoretical references, which could provide an incentive to understanding the mechanism of action of Cathepsin D. It could also aid in the designing of potent, clinically relevant drugs with improved pharmacokinetic and pharmacodynamics properties that could aid the treatment of HIV-1 and breast cancer co-infection in Africa. [email protected]
Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 50 conferenceseries.com Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
Investigations on structure-activity relationships and anti-proliferative activities of some bis-benzimidazole derivatives Oztekin Algul Mersin University, Turkey
s cancer chemotherapy has not yet reached the desired level, intensive studies are being conducted to develop more potent, Amore selective and less toxic novel anticancer drugs. In anticancer drug development studies, the effect of novel compounds on apoptotic and anti-apoptotic gene expressions is very important. In our preliminary studies, a series of 2-substituted benzimidazole derivatives were synthesized and tested for their cytotoxic effect against leukemic cell lines. These compounds were particularly found to be quite selective against the hepatocellular carcinoma cell line. Then, the effect of bis-benzimidazol derivative compounds on apoptosis and their mechanism of action was investigated in hepatocellular carcinoma in rats. In this study, anti-proliferative activities of twelve bis-benzimidazole derivatives was evaluated. The synthesized bis-benzimidazole derivatives were used to determine the potency and specificity against five different cancer cells (Human Lung Adenocarcinoma Epithelial Cells (A549), Human Renal Cancer Cells (A498), Human Cervical Cancer cells (HeLa), Human Skin Malignant Melanoma Cells (A375), Human Hepatocellular Carcinoma Cells (HepG2) lines) compared to methotrexate (MTX). In conclusion, bis-benzimidazole derivatives exhibited higher anti-proliferative than 2-substituted benzimidazoles. [email protected]
Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 51 conferenceseries.com Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
The identification, binding mode and prospective chemical structural features of NS3 helicase inhibitors as potential anti-Zika virus drugs: Insights from comprehensive molecular and thermodynamic simulations Pritika Ramharack University of KwaZulu-Natal, South Africa
he Zika virus has been ravaging South America over the past year, with recent reports showing dissemination of the virus on a Tglobal scale. Evolving modes of transmission have allowed the spread of the disease over continents, creating a pandemic status. Evidence on the virus has already been linked to irreversible chronic central nervous system (CNS) conditions. The concerns of the scientific and clinical community are the consequences of Zika viral mutations, thus suggesting the urgent need for viral inhibitors. Rapid rational drug design and discovery research is fundamental in the production of potent inhibitors to destroy the virus completely. Herein, using hybrid ligand virtual screening, shape similarity- and a pharmacophore-based approach, combined with molecular dynamics and post dynamics analysis were applied to identify potential new leads targeting the Zika NS3 helicase, with a
detailed analysis of its binding modes. The top ranked compounds from the shape similarity-based library (L121, ∆Gbind= -28.7482
kcal/mol) and pharmacophore-based library (L542, ∆Gbind= -20.2271 kcal/mol) possess comparatively better binding affinities than
the reference molecule, ivermectin (∆Gbind= -18.0694 kcal/mol). Both top identified hits, L121 and L542 showed similar binding mode at the active site as the prototype, ivermectin. Hydrophobic and electrostatic interactions seemed to be the prominent binding forces that hold these ligands at the active binding site of the NS3 protein. A set of chemical structural features that can be used as a guide in the design of potential NS3 helicase inhibitors for not only Zika viral targets, but rather numerous flavivirus targets. [email protected]
Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 52 conferenceseries.com Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
Design and synthesis of novel viral capsid disassembly inhibitors as anti-HIV agents Ramya Krishna N, Sridhar Goud and M Mallika National Institute of Pharmaceutical Education and Research, Hyderabad, India
lobally, about 36.9 million people were reported to be living with HIV in the year 2014. There is a need to produce alternatives Gwith novel mechanism of action. HIV is a grueling disease with irreparable consequences such as Kaposi’s sarcoma and other opportunistic infections. Viral capsid forms an attractive target due to its evolutionarily conserved restriction mechanisms. Also, mutations do not affect the viral capsid, i.e., resistance shown by currently used drugs is not observed. There are no drugs currently used in HIV therapy with this mechanism and viral capsid as target is a scarcely ventured area. The aim of the present study is to design specific viral capsid uncoating inhibitors leading to development of anti-HIV agents with high efficiency and safety. Executing various computer-assisted drug design techniques, several molecules were designed using structure based and pharmacophore based drug design. ADME properties, drug likeness studies have also been performed. All the experiments were performed using Schrödinger Suite 2014. The designed molecules are being synthesized and biological activity testing is underway.
Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 53 conferenceseries.com Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
Enantioselective total synthesis of biologically active natural products Suraksha Gahalawat Thapar University, India
atural products have been the most significant source of drugs and drug leads in history. Asymmetric synthesis of natural Nproduct is a key process in modern chemistry and is particularly important in the field of pharmaceuticals, as the different enantiomers or diastereomers of a molecule often have different biological activity. The ultimate goal of organic synthesis is to assemble a given organic compound from readily available starting materials and reagents in a highly efficient way. Among an array of naturally occurring and biologically important compounds, the functionalized amino acids, 2-alkyl substituted tetrahydroquinolines, endocannabinoid lipids, 2,5-disubstituted-3-oxygenated THF motifs and cyclodepsipeptides occupy prominent positions. We have recently synthesized medicinally important (+)-serinolamide A, marine natural product (+)-petromyroxol, anti-malarial agent (+)-angustureine and novel macrocycle, haliclamide. [email protected]
Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
Page 54 conferenceseries.com Med Chem (Los Angeles) 2017, 7:11 (Suppl) DOI: 10.4172/2161-0444-C1-037 18th International Conference on Medicinal Chemistry & Targeted Drug Delivery December 06-08, 2017 Dallas, USA
Simultaneous determination of meptazinol and its major metabolites by LC-MS/MS in human plasma Yun-Bin Zhao, Qing-Ye Yan, Ke Zhang, Ya-Lu Zhang and Heng Zheng Huazhong University of Science and Technology, China
n efficient and sensitive method based on liquid chromatography coupled with tandem mass spectrometry (LC–MS/MS) has been developed for the simultaneous determination of meptazinol and its three metabolites, 7-oxomeptazinol (M ), A 1 3-hydroxyethylmeptazinol (M2) and N-desmethylmeptazinol (M3), in human plasma. After enzymolysis and protein precipitation, chromatographic separation within 6.0 minutes was obtained from Welch Ultimate XB-C18 column using gradient elution. Meptazinol-d3 was used for the internal standard and the analytes were simultaneously determined by using the following [M+H]+transitions: m/z 234.2→107.2 for meptazinol, m/z 248.2→107.1 for M1, m/z 250.1→107.1 for M2 and m/z 220.2→107.0 for M3. The calibration curves were prepared in the concentration ranges of 100-100000 ng/mL for meptazinol, 5-5000 ng/mL for M1,
5-500 ng/mL for M2 and 50-20000 ng/mL for M3. The relative errors ranged from -6.85% to 3.33%, -5.40% to 4.30%, -5.80% to 2.80%
and -4.27% to 8.89% for meptazinol, M1, M2 and M3, respectively. This method has been successfully applied to the determination of meptazinol and its metabolites in plasma of eight healthy volunteers who had a single oral administration of 400 mg hydrochloride meptazinol capsule. [email protected]
Med Chem (Los Angeles), an open access journal MedChem & TDD 2017 Volume 7, Issue 11 (Suppl) ISSN: 2161-0444 December 06-08, 2017
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