Open Akhil K Dissertation.Pdf

Total Page:16

File Type:pdf, Size:1020Kb

Open Akhil K Dissertation.Pdf The Pennsylvania State University The Graduate School The Huck Institutes of the Life Sciences ELUCIDATION AND SYNTHETIC DESIGN OF BIOCHEMICAL PATHWAYS USING NOVOSTOIC A Dissertation in Integrative Biosciences by Akhil Kumar 2017 Akhil Kumar Submitted in Partial Fulfillment of the Requirements for the Degree of Doctor of Philosophy May 2017 ii The dissertation of Akhil Kumar was reviewed and approved* by the following: Costas D. Maranas Donald B. Broughton Professor of Chemical Engineering Dissertation Advisor Chair of Committee Ross Cameron Hardison T. Ming Chu Professor of Biochemistry and Molecular Biology Reka Z Albert Distinguished Professor of Physics and Biology Andrew David Patterson Associate Professor of Molecular Toxicology Peter J. Hudson Director of Huck Institutes of Life Sciences *Signatures are on file in the Graduate School iii Abstract Next generation pathway design algorithms and tools facilitate with ease and speed the design of novel sophisticated biosynthetic routes. The development of computational designs for the biosynthesis of xenobiotics being the goal of this dissertation, we discuss and demonstrate solutions to two key challenges. The first challenge we identify is in the pace of extraction of metabolic knowledge i.e. directly using the data in the way it was published. Difficulties in directly using data from genome-scale metabolic models (GSMs) as well as semi-curated databases such as BRENDA1, KEGG2, and MetaCyc3, EcoCyc4, BioCyc3. The difficulties arise from the incompatibilities of representation, duplications, and errors i.e. with a single metabolite annotated with multiple names across different data sources. Also, in many cases, the same metabolite is annotated with multiple structures. This ambiguity gravely slows down the pooling of information across data sources. As a consequence, duplications in reaction information would not reveal otherwise (synthetic) lethal gene deletions. Such ambiguity affects the quality of predictions related to overall metabolic potential of an organism. In addition, non-standard metabolite names and ids prevent the direct comparisons needed to identify reactions that overlap multiple data sources. This would also lead to fragmented/disconnected datasets that would provide smaller reaction domains for pathway traversal algorithms. The second challenge we identify is in the capacity of various algorithms and computer-aided design (CAD) tools to conceive novel biosynthetic pathway designs while syncretizing various engineering challenges. To systemize the engineering calculations needed for designing biosynthesis of high-value iv chemicals, existing CAD tools explore the complex biochemical reaction space and enumerate metabolic engineering strategies for the heterologous production of target chemicals from substrates with native or engineered enzymes. Existing CAD tools are however limited and approximate in their design elements i.e. they do not consider all the metabolic engineering paradigms in an integrated fashion5. The design elements such as reaction rules, network size, non-linear pathway topology, mass-conservation, cofactor balance, thermodynamic feasibility, chassis selection, toxicity, yield, and cost have never been unified into a single scheme in current CAD tools, until this work. In the first chapter, we present the novel reaction rule based pathway design (CAD) tool and demonstrate with results i.e. biosynthetic designs to three pharmaceuticals namely phenylephrine, epinine and naproxen. The second chapter presents a novel atom mapping algorithm, which heavily uses the concept of prime factorization. In the third chapter, we demonstrate the algorithms we developed for the purposes of curating biochemical data i.e. development of MetRxn. Finally, in chapter 4) we present an example of the MetRxn data being leveraged within a metabolic model. v Table of Contents List of Figures ........................................................................................................ viii List of Tables .......................................................................................................... xi Acknowledgements .................................................................................................. xii Chapter 1 Pathway synthesis using de novo steps through uncharted biochemical spaces .............................................................................................................................. 1 1. Introduction ............................................................................................................... 2 2. Methods...................................................................................................................... 6 Description of the data and parameters required by rePrime and novoStoic: ....................................................................................................... 6 Developing a database of reaction rules using rePrime: ................................. 7 novoStoic ................................................................................................................ 15 3. Results ........................................................................................................................ 24 Phenylephrine synthesis: ..................................................................................... 24 Naproxen synthesis: ............................................................................................. 28 Epinine synthesis: ................................................................................................. 32 Oxidative degradation of Benzo[a]pyrene to catechol: ................................... 36 Discussion ...................................................................................................................... 41 Acknowledgment ......................................................................................................... 42 Figure and Tables ......................................................................................................... 43 Chapter 2 Maximum common molecular substructure queries within the MetRxn database .......................................................................................................................... 61 1. Introduction ............................................................................................................... 62 2. Methods...................................................................................................................... 66 Reduction of a* search space. .............................................................................. 72 Reaction atom mapping. ...................................................................................... 77 Common subgraphs between two reactions. .................................................... 82 Common subgraphs between two metabolic pathways. ................................ 83 3. Results and discussion ............................................................................................. 84 Application to e. Coli iaf1260 metabolic model. ............................................... 85 Alternate solutions in e. Coli iaf1260 metabolic model due to equivalent groups. ............................................................................................................ 86 Comparison with existing efforts: ...................................................................... 87 4. Summary .................................................................................................................... 92 Acknowledgments ........................................................................................................ 93 Abbreviations ................................................................................................................ 93 Figures and tables. ........................................................................................................ 94 vi Chapter 3 MetRxn: a knowledgebase of metabolites and reactions spanning metabolic models and databases ................................................................................ 115 Background .................................................................................................................... 116 Construction and Content ........................................................................................... 119 MetRxn construction ............................................................................................ 119 Step 1 Source data acquisition ............................................................................. 119 Step 2 Source data parsing ................................................................................... 120 Step 3 Metabolite charge and structural analysis ............................................. 120 Step 4 Metabolite synonyms and initial reaction reconciliation .................... 121 Step 5 Reaction charge and elemental balancing ............................................. 122 Step 6 Iterative reaction reconciliation ............................................................... 123 Data export and display ....................................................................................... 124 Source comparisons and visualization .............................................................. 124 MetRxn Scope ................................................................................................................ 125 Utility and Discussion .................................................................................................
Recommended publications
  • WHO Drug Information Vol. 12, No. 3, 1998
    WHO DRUG INFORMATION VOLUME 12 NUMBER 3 • 1998 RECOMMENDED INN LIST 40 INTERNATIONAL NONPROPRIETARY NAMES FOR PHARMACEUTICAL SUBSTANCES WORLD HEALTH ORGANIZATION • GENEVA Volume 12, Number 3, 1998 World Health Organization, Geneva WHO Drug Information Contents Seratrodast and hepatic dysfunction 146 Meloxicam safety similar to other NSAIDs 147 Proxibarbal withdrawn from the market 147 General Policy Issues Cholestin an unapproved drug 147 Vigabatrin and visual defects 147 Starting materials for pharmaceutical products: safety concerns 129 Glycerol contaminated with diethylene glycol 129 ATC/DDD Classification (final) 148 Pharmaceutical excipients: certificates of analysis and vendor qualification 130 ATC/DDD Classification Quality assurance and supply of starting (temporary) 150 materials 132 Implementation of vendor certification 134 Control and safe trade in starting materials Essential Drugs for pharmaceuticals: recommendations 134 WHO Model Formulary: Immunosuppressives, antineoplastics and drugs used in palliative care Reports on Individual Drugs Immunosuppresive drugs 153 Tamoxifen in the prevention and treatment Azathioprine 153 of breast cancer 136 Ciclosporin 154 Selective serotonin re-uptake inhibitors and Cytotoxic drugs 154 withdrawal reactions 136 Asparaginase 157 Triclabendazole and fascioliasis 138 Bleomycin 157 Calcium folinate 157 Chlormethine 158 Current Topics Cisplatin 158 Reverse transcriptase activity in vaccines 140 Cyclophosphamide 158 Consumer protection and herbal remedies 141 Cytarabine 159 Indiscriminate antibiotic
    [Show full text]
  • University of Groningen Clinical Studies with New Dopamine
    University of Groningen Clinical studies with new dopamine agonists Girbes, Armand Roelof Johan IMPORTANT NOTE: You are advised to consult the publisher's version (publisher's PDF) if you wish to cite from it. Please check the document version below. Document Version Publisher's PDF, also known as Version of record Publication date: 1991 Link to publication in University of Groningen/UMCG research database Citation for published version (APA): Girbes, A. R. J. (1991). Clinical studies with new dopamine agonists. s.n. Copyright Other than for strictly personal use, it is not permitted to download or to forward/distribute the text or part of it without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license (like Creative Commons). The publication may also be distributed here under the terms of Article 25fa of the Dutch Copyright Act, indicated by the “Taverne” license. More information can be found on the University of Groningen website: https://www.rug.nl/library/open-access/self-archiving-pure/taverne- amendment. Take-down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim. Downloaded from the University of Groningen/UMCG research database (Pure): http://www.rug.nl/research/portal. For technical reasons the number of authors shown on this cover page is limited to 10 maximum. Download date: 02-10-2021 SUMMARY Dopamine, a naturally occurring catecholamine is extensively used in the intensive care setting. Dopamine exerts a complicated influence on the cardiovascularand renal system.This is due to the fact that dopamine stimulates different types of adrenergic receptors: not only o- and B-adrenergic but also specific dopamine receptors.
    [Show full text]
  • Classification of Medicinal Drugs and Driving: Co-Ordination and Synthesis Report
    Project No. TREN-05-FP6TR-S07.61320-518404-DRUID DRUID Driving under the Influence of Drugs, Alcohol and Medicines Integrated Project 1.6. Sustainable Development, Global Change and Ecosystem 1.6.2: Sustainable Surface Transport 6th Framework Programme Deliverable 4.4.1 Classification of medicinal drugs and driving: Co-ordination and synthesis report. Due date of deliverable: 21.07.2011 Actual submission date: 21.07.2011 Revision date: 21.07.2011 Start date of project: 15.10.2006 Duration: 48 months Organisation name of lead contractor for this deliverable: UVA Revision 0.0 Project co-funded by the European Commission within the Sixth Framework Programme (2002-2006) Dissemination Level PU Public PP Restricted to other programme participants (including the Commission x Services) RE Restricted to a group specified by the consortium (including the Commission Services) CO Confidential, only for members of the consortium (including the Commission Services) DRUID 6th Framework Programme Deliverable D.4.4.1 Classification of medicinal drugs and driving: Co-ordination and synthesis report. Page 1 of 243 Classification of medicinal drugs and driving: Co-ordination and synthesis report. Authors Trinidad Gómez-Talegón, Inmaculada Fierro, M. Carmen Del Río, F. Javier Álvarez (UVa, University of Valladolid, Spain) Partners - Silvia Ravera, Susana Monteiro, Han de Gier (RUGPha, University of Groningen, the Netherlands) - Gertrude Van der Linden, Sara-Ann Legrand, Kristof Pil, Alain Verstraete (UGent, Ghent University, Belgium) - Michel Mallaret, Charles Mercier-Guyon, Isabelle Mercier-Guyon (UGren, University of Grenoble, Centre Regional de Pharmacovigilance, France) - Katerina Touliou (CERT-HIT, Centre for Research and Technology Hellas, Greece) - Michael Hei βing (BASt, Bundesanstalt für Straßenwesen, Germany).
    [Show full text]
  • Pharmacological Investigations of Natural Β2-Adrenoceptors Agonists
    University of Szeged Faculty of Pharmacy Department of Pharmacodynamics and Biopharmacy Pharmacological investigations of natural β 2-adrenoceptors agonists on rat uterus in vitro and in silico studies Ph.D. Thesis By Aimun Abdelgaffar Elhassan Ahmed Pharmacist Supervisor Prof. Dr. George Falkay, Ph.D., D.Sc. Szeged, Hungary 2012 ~~xX ♥@ DEDICATION @♥Xx~~ @@@@@ I dedicate this work To my lovely parents, To my wife and kids To my brothers and sisters To all whom I love With my deepest love and Respect . ~~xX ♥@ Aimun @♥Xx~~ Publications list Publications related to the PhD thesis 1. Aimun Abdelgaffar Elhassan Ahmed , Robert Gaspar, Arpad Marki, Andrea Vasas, Mahmoud Mudawi Eltahir Mudawi, Judit Hohmann and George Falkay. Uterus-Relaxing Study of a Sudanese Herb (El-Hazha). American J. of Biochemistry and Biotechnology 6 (3): (2010) 231-238, ……... IF: 1.493 2. Aimun AE. Ahmed , Arpad Marki, Robert Gaspar, Andrea Vasas, Mahmoud M.E. Mudawi, Balázs Jójárt, Judit Verli, Judit Hohmann, and George Falkay. β2-Adrenergic activity of 6-methoxykaempferol-3-O-glucoside on rat uterus: in vitro and in silico studies. European Journal of Pharmacology 667 (2011) 348–354……………………..... IF: 2.737 3. Aimun AE. Ahmed , Arpad Marki, Robert Gaspar, Andrea Vasas, Mahmoud M.E. Mudawi, Balázs Jójárt, Renáta Minorics, Judit Hohmann, and George Falkay. In vitro and in silico pharmacological investigations of a natural alkaloid. Medicinal Chemistry Research, DOI:10.1007/s00044-011-9946-0,………….... IF: 1.058 Other publication Ahmed A EE , Eltyeb I B, Mohamed A H. Pharmacological activities of Mangifera indica Fruit Seed Methanolic Extract. Omdurman Journal of Pharmaceutical Sciences (2006), 1(2): 216-231, (Local Sudanese).
    [Show full text]
  • (19) United States (12) Patent Application Publication (10) Pub
    US 20130289061A1 (19) United States (12) Patent Application Publication (10) Pub. No.: US 2013/0289061 A1 Bhide et al. (43) Pub. Date: Oct. 31, 2013 (54) METHODS AND COMPOSITIONS TO Publication Classi?cation PREVENT ADDICTION (51) Int. Cl. (71) Applicant: The General Hospital Corporation, A61K 31/485 (2006-01) Boston’ MA (Us) A61K 31/4458 (2006.01) (52) U.S. Cl. (72) Inventors: Pradeep G. Bhide; Peabody, MA (US); CPC """"" " A61K31/485 (201301); ‘4161223011? Jmm‘“ Zhu’ Ansm’ MA. (Us); USPC ......... .. 514/282; 514/317; 514/654; 514/618; Thomas J. Spencer; Carhsle; MA (US); 514/279 Joseph Biederman; Brookline; MA (Us) (57) ABSTRACT Disclosed herein is a method of reducing or preventing the development of aversion to a CNS stimulant in a subject (21) App1_ NO_; 13/924,815 comprising; administering a therapeutic amount of the neu rological stimulant and administering an antagonist of the kappa opioid receptor; to thereby reduce or prevent the devel - . opment of aversion to the CNS stimulant in the subject. Also (22) Flled' Jun‘ 24’ 2013 disclosed is a method of reducing or preventing the develop ment of addiction to a CNS stimulant in a subj ect; comprising; _ _ administering the CNS stimulant and administering a mu Related U‘s‘ Apphcatlon Data opioid receptor antagonist to thereby reduce or prevent the (63) Continuation of application NO 13/389,959, ?led on development of addiction to the CNS stimulant in the subject. Apt 27’ 2012’ ?led as application NO_ PCT/US2010/ Also disclosed are pharmaceutical compositions comprising 045486 on Aug' 13 2010' a central nervous system stimulant and an opioid receptor ’ antagonist.
    [Show full text]
  • Transdermal Drug Delivery Device Including An
    (19) TZZ_ZZ¥¥_T (11) EP 1 807 033 B1 (12) EUROPEAN PATENT SPECIFICATION (45) Date of publication and mention (51) Int Cl.: of the grant of the patent: A61F 13/02 (2006.01) A61L 15/16 (2006.01) 20.07.2016 Bulletin 2016/29 (86) International application number: (21) Application number: 05815555.7 PCT/US2005/035806 (22) Date of filing: 07.10.2005 (87) International publication number: WO 2006/044206 (27.04.2006 Gazette 2006/17) (54) TRANSDERMAL DRUG DELIVERY DEVICE INCLUDING AN OCCLUSIVE BACKING VORRICHTUNG ZUR TRANSDERMALEN VERABREICHUNG VON ARZNEIMITTELN EINSCHLIESSLICH EINER VERSTOPFUNGSSICHERUNG DISPOSITIF D’ADMINISTRATION TRANSDERMIQUE DE MEDICAMENTS AVEC COUCHE SUPPORT OCCLUSIVE (84) Designated Contracting States: • MANTELLE, Juan AT BE BG CH CY CZ DE DK EE ES FI FR GB GR Miami, FL 33186 (US) HU IE IS IT LI LT LU LV MC NL PL PT RO SE SI • NGUYEN, Viet SK TR Miami, FL 33176 (US) (30) Priority: 08.10.2004 US 616861 P (74) Representative: Awapatent AB P.O. Box 5117 (43) Date of publication of application: 200 71 Malmö (SE) 18.07.2007 Bulletin 2007/29 (56) References cited: (73) Proprietor: NOVEN PHARMACEUTICALS, INC. WO-A-02/36103 WO-A-97/23205 Miami, FL 33186 (US) WO-A-2005/046600 WO-A-2006/028863 US-A- 4 994 278 US-A- 4 994 278 (72) Inventors: US-A- 5 246 705 US-A- 5 474 783 • KANIOS, David US-A- 5 474 783 US-A1- 2001 051 180 Miami, FL 33196 (US) US-A1- 2002 128 345 US-A1- 2006 034 905 Note: Within nine months of the publication of the mention of the grant of the European patent in the European Patent Bulletin, any person may give notice to the European Patent Office of opposition to that patent, in accordance with the Implementing Regulations.
    [Show full text]
  • Association of Oral Anticoagulants and Proton Pump Inhibitor Cotherapy with Hospitalization for Upper Gastrointestinal Tract Bleeding
    Supplementary Online Content Ray WA, Chung CP, Murray KT, et al. Association of oral anticoagulants and proton pump inhibitor cotherapy with hospitalization for upper gastrointestinal tract bleeding. JAMA. doi:10.1001/jama.2018.17242 eAppendix. PPI Co-therapy and Anticoagulant-Related UGI Bleeds This supplementary material has been provided by the authors to give readers additional information about their work. Downloaded From: https://jamanetwork.com/ on 10/02/2021 Appendix: PPI Co-therapy and Anticoagulant-Related UGI Bleeds Table 1A Exclusions: end-stage renal disease Diagnosis or procedure code for dialysis or end-stage renal disease outside of the hospital 28521 – anemia in ckd 5855 – Stage V , ckd 5856 – end stage renal disease V451 – Renal dialysis status V560 – Extracorporeal dialysis V561 – fitting & adjustment of extracorporeal dialysis catheter 99673 – complications due to renal dialysis CPT-4 Procedure Codes 36825 arteriovenous fistula autogenous gr 36830 creation of arteriovenous fistula; 36831 thrombectomy, arteriovenous fistula without revision, autogenous or 36832 revision of an arteriovenous fistula, with or without thrombectomy, 36833 revision, arteriovenous fistula; with thrombectomy, autogenous or nonaut 36834 plastic repair of arteriovenous aneurysm (separate procedure) 36835 insertion of thomas shunt 36838 distal revascularization & interval ligation, upper extremity 36840 insertion mandril 36845 anastomosis mandril 36860 cannula declotting; 36861 cannula declotting; 36870 thrombectomy, percutaneous, arteriovenous
    [Show full text]
  • Indications for Use Form
    DEPARTMENT OF HEALTH & HUMAN SERVICES Public Health Service ____________________________________________________________________________________________________________________________ Food and Drug Administration 10903 New Hampshire Avenue Document Control Center – WO66-G609 Silver Spring, MD 20993-0002 HEALGEN SCIENTIFIC LLC March 4, 2015 C/O JOE XIA BUSINESS DIRECTOR 504 EAST DIAMOND AVE. SUITE I GAITHERSBURG MD 20877 Re: K150096 Trade/Device Name: Healgen MDMA (Ecstasy) Test (Strip, Cassette, Cup, Dip Card), Healgen Phencyclidine Test (Strip, Cassette, Cup, Dip Card) Regulation Number: 21 CFR 862.3610 Regulation Name: Methamphetamine test system Regulatory Class: II Product Code: LAF, LCM Dated: January 12, 2015 Received: January 20, 2015 Dear Mr. Xia: We have reviewed your Section 510(k) premarket notification of intent to market the device referenced above and have determined the device is substantially equivalent (for the indications for use stated in the enclosure) to legally marketed predicate devices marketed in interstate commerce prior to May 28, 1976, the enactment date of the Medical Device Amendments, or to devices that have been reclassified in accordance with the provisions of the Federal Food, Drug, and Cosmetic Act (Act) that do not require approval of a premarket approval application (PMA). You may, therefore, market the device, subject to the general controls provisions of the Act. The general controls provisions of the Act include requirements for annual registration, listing of devices, good manufacturing practice, labeling, and prohibitions against misbranding and adulteration. Please note: CDRH does not evaluate information related to contract liability warranties. We remind you, however, that device labeling must be truthful and not misleading. If your device is classified (see above) into either class II (Special Controls) or class III (PMA), it may be subject to additional controls.
    [Show full text]
  • Natuurlijke Bèta-2-Agonisten in Sportsupplementen
    Natuurlijke bèta-2-agonisten in sportsupplementen FATIMA DEN OUDEN, WILLEM KOERT | In de gereguleerde sport is het gebruik van bèta-2-agonisten slechts onder strikte voorwaar- den toegestaan. Bèta-2-agonisten kunnen de zuurstofopname en spiermassa van atleten vergroten en hun vetmassa verminderen. Hoewel bèta-2-agonisten officieel alleen op recept verkrijgbaar zijn, zijn er aanwijzingen dat de sportsup- plementenindustrie natuurlijke stoffen met een bèta-2-adrenergene werking is gaan toepassen in bepaalde producten. Dit artikel vat samen om welke stoffen het gaat, en wat er in de wetenschappelijke literatuur over hun werking bekend is. Volgens studies gebruikt veertig tot tachtig de stof de pompfunctie van het hart [6] en natuurlijke stoffen die volgens studies de procent van de topsporters en fitnessfana- laat het de concentratie vrije vetzuren in bèta-2-adrenoceptor stimuleren. Supple- ten supplementen die sportprestaties zou- het bloed stijgen en het energieverbruik mentenproducenten combineren deze den moeten verbeteren, en veel van deze toenemen [7]. Voeg daar nog aan toe dat stoffen vaak met cafeïne [12], een milde sti- producten bevatten plantenextracten. In higenamine volgens in vitro-studies de mulerende verbinding die de biologische dit segment is de scheidslijn tussen food luchtwegen kan verwijden [8], en het is dui- effecten van bèta-2-agonisten versterkt[13] . en pharma vervaagd, onder meer doordat delijk waarom het misschien een interes- Een van deze natuurlijke stoffen staat al op sommige supplementen natuurlijke stof- sante stof voor sporters is. Maar uit de stu- de dopinglijst van de WADA. Dat is octop- fen bevatten in zulke hoge concentraties dies wordt ook duidelijk dat higenamine amine, een stof die onder meer in bittere dat het predicaat ‘natuurlijk’ discutabel bijwerkingen kan hebben, zoals hartklop- sinaasappel (Citrus x aurantium L.) voorkomt is geworden.
    [Show full text]
  • Ehealth DSI [Ehdsi V2.2.2-OR] Ehealth DSI – Master Value Set
    MTC eHealth DSI [eHDSI v2.2.2-OR] eHealth DSI – Master Value Set Catalogue Responsible : eHDSI Solution Provider PublishDate : Wed Nov 08 16:16:10 CET 2017 © eHealth DSI eHDSI Solution Provider v2.2.2-OR Wed Nov 08 16:16:10 CET 2017 Page 1 of 490 MTC Table of Contents epSOSActiveIngredient 4 epSOSAdministrativeGender 148 epSOSAdverseEventType 149 epSOSAllergenNoDrugs 150 epSOSBloodGroup 155 epSOSBloodPressure 156 epSOSCodeNoMedication 157 epSOSCodeProb 158 epSOSConfidentiality 159 epSOSCountry 160 epSOSDisplayLabel 167 epSOSDocumentCode 170 epSOSDoseForm 171 epSOSHealthcareProfessionalRoles 184 epSOSIllnessesandDisorders 186 epSOSLanguage 448 epSOSMedicalDevices 458 epSOSNullFavor 461 epSOSPackage 462 © eHealth DSI eHDSI Solution Provider v2.2.2-OR Wed Nov 08 16:16:10 CET 2017 Page 2 of 490 MTC epSOSPersonalRelationship 464 epSOSPregnancyInformation 466 epSOSProcedures 467 epSOSReactionAllergy 470 epSOSResolutionOutcome 472 epSOSRoleClass 473 epSOSRouteofAdministration 474 epSOSSections 477 epSOSSeverity 478 epSOSSocialHistory 479 epSOSStatusCode 480 epSOSSubstitutionCode 481 epSOSTelecomAddress 482 epSOSTimingEvent 483 epSOSUnits 484 epSOSUnknownInformation 487 epSOSVaccine 488 © eHealth DSI eHDSI Solution Provider v2.2.2-OR Wed Nov 08 16:16:10 CET 2017 Page 3 of 490 MTC epSOSActiveIngredient epSOSActiveIngredient Value Set ID 1.3.6.1.4.1.12559.11.10.1.3.1.42.24 TRANSLATIONS Code System ID Code System Version Concept Code Description (FSN) 2.16.840.1.113883.6.73 2017-01 A ALIMENTARY TRACT AND METABOLISM 2.16.840.1.113883.6.73 2017-01
    [Show full text]
  • A Quantum Chemical Comparative Study of Epinine and Hordenine
    International Journal of Chemical Studies 2014; 2(4): 20-26 P-ISSN 2349–8528 E-ISSN 2321–4902 IJCS 2014; 2(4): 20-26 A quantum chemical comparative study of © 2014 IJCS Received: 02-10-2014 Epinine and Hordenine Accepted: 11-11-2014 Apoorva Dwivedi Apoorva Dwivedi, Vinod Dubey, Abhishek Kumar Bajpai Department of Physics, Govt. Kakatiya P. G. College Abstract Jagdalpur, Bastar, Chhattisgarh, Epinine, is an organic compound and natural product that is structurally related to the important India, 494001. neurotransmitters dopamine and epinephrine while Hordenine, is an alkaloid of the phenethylamine class that occurs naturally in a variety of plants. These have nearly similar type of structures so we have done a Vinod Dubey comparative study of epinine and hordenine with B3LYP with 6-311 G (d, p) as the basis set. Here we Department of Physics, Govt. E. have done a relative study of their structures, vibrational assignments, thermal and electronic properties Raghvendra Rao P. G. Science of epinine and hordenine. We have plotted frontier orbital HOMO- LUMO surfaces, Molecular College, Bilaspur, Chhattisgarh, electrostatic potential surfaces to explain the reactive nature of epinine and hordenine. India, 495001. Keywords: Epinine and Hordenine, vibrational analysis, DFT, HOMO-LUMO, MESP. Abhishek Kumar Bajpai 1. Introduction Department of Physics, Govt. Kakatiya P. G. College Deoxyepinephrine, also known by the common names N-methyldopamine and epinine, is an Jagdalpur, Bastar, Chhattisgarh, organic compound and natural product that is structurally related to the important India, 494001. neurotransmitters dopamine and epinephrine. All three of these compounds also belong to the catecholamine family. The pharmacology of epinine largely resembles that of its "parent", dopamine.
    [Show full text]
  • TUTU-DISSERTATION.Pdf (1.842Mb)
    SYNTHESIS OF HEPTAKIS-2-O-SULFO-CYCLOMALTOHEPTAOSE, A SINGLE-ISOMER CHIRAL RESOLVING AGENT FOR ENANTIOMER SEPARATIONS IN CAPILLARY ELECTROPHORESIS A Dissertation by EDWARD TUTU Submitted to the Office of Graduate Studies of Texas A&M University in partial fulfillment of the requirements for the degree of DOCTOR OF PHILOSOPHY December 2010 Major Subject: Chemistry SYNTHESIS OF HEPTAKIS-2-O-SULFO-CYCLOMALTOHEPTAOSE, A SINGLE-ISOMER CHIRAL RESOLVING AGENT FOR ENANTIOMER SEPARATIONS IN CAPILLARY ELECTROPHORESIS A Dissertation by EDWARD TUTU Submitted to the Office of Graduate Studies of Texas A&M University in partial fulfillment of the requirements for the degree of DOCTOR OF PHILOSOPHY Approved by: Chair of Committee, Gyula Vigh Committee Members, David H. Russell Emile A. Schweikert Surya Waghela Head of Department, David H. Russell December 2010 Major Subject: Chemistry iii ABSTRACT Synthesis of Heptakis-2-O-Sulfo-Cyclomaltoheptaose, a Single-Isomer Chiral Resolving Agent for Enantiomer Separations in Capillary Electrophoresis. (December 2010) Edward Tutu, B.S., University of Cape Coast; M.S., University of Minnesota Chair of Advisory Committee: Dr. Gyula Vigh Single-isomer sulfated cyclodextrins (SISCDs) have proven to be reliable, effective, robust means for separation of enantiomers by capillary electrophoresis (CE). SISCD derivatives used as chiral resolving agents in CE can carry the sulfo groups either at the C2, C3 or C6 positions of the glucopyranose subunits which provides varied intermolecular interactions to bring about favorable enantioselectivities. The first single-isomer, sulfated β-CD that carries the sulfo group at the C2 position, the sodium salt of heptakis(2-O-sulfo-3-O-methyl-6-O- acetyl)cyclomaltoheptaose (HAMS) has been synthesized.
    [Show full text]