Computational repositioning of ethno medicine elucidated gB-gH-gL complex as novel anti herpes drug target

BMC Complementary and Alternative Medicine

Volumn 13, Issue , 2013, Pages

  Basha, Syed Hussain ^a   Talluri, Deepthi ^b   Raminni, Nalini Prasad ^c  

^a Independent Researcher   (India)

^b MSSIST College of Pharmacy   (India)

^c Reva Institute of Science and Management   (India)

Author keywords

(3 chloro phenyl) methyl 3, 4, 5 trihydroxybenzoate; Docking; Ethnomedicine; GB gH gL complex; Herpes simplex virus

Indexed keywords

ANTIVIRUS AGENT; GB GH GL GLYCOPROTEIN; GLYCOPROTEIN; HYBRID PROTEIN; UNCLASSIFIED DRUG;

ARTICLE; BINDING SITE; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG TARGETING; HERPES SIMPLEX VIRUS; IN VITRO STUDY; IN VIVO STUDY; MOLECULAR DOCKING; NONHUMAN; PROTEIN BINDING; PROTEIN PROTEIN INTERACTION; TRADITIONAL MEDICINE;

ANTIVIRAL AGENTS; BINDING SITES; COMPUTATIONAL BIOLOGY; DRUG DESIGN; HERPES SIMPLEX; HUMANS; MEDICINE, TRADITIONAL; MODELS, MOLECULAR; PLANT EXTRACTS; PLANTS, MEDICINAL; PROTEIN BINDING; SIMPLEXVIRUS; SOFTWARE; VIRAL ENVELOPE PROTEINS;

EID: 84876135816     PISSN: None     EISSN: 14726882     Source Type: Journal    
DOI: 10.1186/1472-6882-13-85     Document Type: Article

References (24)

1. Prevention and control of Herpes virus diseases. Clinical and laboratory diagnosis and chemotherapy. Volume 63 1985, 182-185. Bulletin of the WHO.
2. Whitley RJ. Herpes simplex viruses. Fields Virology 2001, 2461-2509. Philadelphia: Lippincott, Williams and Wilkins, Knipe DM, Howley PM.
3. Wild K, Bohner T, Folkers G, Schulz GE. The structures of thymidine kinase from Herpes simplex virus type 1 in complex with substrates and a substrate analogue. Protein Sci 1997, 6:2097-2106. 2143568, 9336833.
4. Heldwein EE, Lou H, Bender FC, Cohen GH, Eisenberg RJ, Harrison SC. Crystal structure of glycoprotein B from Herpes simplex virus-1. Science 2006, 313:217-220. 10.1126/science.1126548, 16840698.
5. Chowdary TK, Cairns TM, Atanasiu D, Cohen GH, Eisenberg RJ, Heldwein EE. Crystal structure of the conserved herpesvirus fusion regulator complex gH-gL. Nat Struct Mol Biol 2010, 17(7):882-888. 10.1038/nsmb.1837, 2921994, 20601960.
6. Krummenacher C, Supekar VM, Whitbeck JC, Lazear E, Connolly SA, Eisenberg RJ, Cohen GH, Wiley DC, Carfí A. Structure of unliganded HSV gD reveals a mechanism for receptor-mediated activation of virus entry. EMBO J 2005, 24:4144-4153. 10.1038/sj.emboj.7600875, 1356314, 16292345.
7. Eisenberg RJ, Atanasiu D, Cairns TM, Gallagher JR, Krummenacher C, Cohen GH. Herpes Virus Fusion and Entry: A Story with Many Characters. Review, Viruses 2012, 4:800-832.
8. Chatis PA, Crumpacker CS. Resistance of herpesviruses to antiviral drugs. Antimicrob Agents Chemother 1992, 36(8):1589-1595. 10.1128/AAC.36.8.1589, 191999, 1416838.
9. Cox PA, Balick M. The ethnobotanical approach to drug discovery. Sci Am 1994, 270:82-87.
10. Grifo F, Rosenthal J. Biodiversity and human health 1997, Washington DC, USA: Island Press.
11. Debprasad C, Sonali D, Sekhar C, Bhattacharya SK. Ethnomedicines for the development of anti-herpesvirus agents. Ethnomedicine: A Source of Complementary Therapeutics 2010, 117-147.
12. Bernstein FC, Koetzle TF, Williams GJ, Meyer EE, Brice MD, Rodgers JR, Kennard O, Shimanouchi T, Tasumi M. The Protein Data Bank: A Computer-based Archival File For Macromolecular Structures. J Mol Biol 1977, 112:535. 10.1016/S0022-2836(77)80200-3, 875032.
13. Hussain Basha S, Prasad RN. In-Silico screening of Pleconaril and its novel substituted derivatives with Neuraminidase of H1N1 Influenza strain. BMC Research Notes 2012, 5:105. 10.1186/1756-0500-5-105, 3369820, 22340192.
14. Bolton E, Wang Y, Thiessen PA, Bryant SH. PubChem: Integrated Platform of Small Molecules and Biological Activities. Chapter 12. Annual Reports in Computational Chemistry, Volume 4 2008, Washington, DC: American Chemical Society.
15. Thompson MA. ArgusLab 4.0.1 Seattle, WA: Planaria Software LLC, [http://www.arguslab.com].
16. Rappe AK, Casewit CJ, Colwell KS, Goddard WA, Skiff WM. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J Am Chem Soc 1992, 114:10024-10035.
17. Rappe AK, Colwell KS, Casewit CJ. Application of a Universal force field to metal complexes. Inorg Chem 1993, 32:3438-3450.
18. Rappe AK, Goddard WA. Charge Equilibration for molecular dyanamics simulations. J Phys Chem 1991, 95:3358-3363.
19. Casewit CJ, Colwell KS, Rappe' AK. Application of a universal force field to organic molecules. J Am Chem Soc 1992, 114:10035-10046.
20. Casewit CJ, Colwell KS, Rappe' AK. Application of a universal force field to main group compounds. J Am Chem Soc 1992, 114:10046-10053.
21. Ritchie DW. Recent progress and future directions in protein-protein docking. Curr Prot Pep Sci 2008, 9(1):1-15.
22. Accelrys Software Inc Discovery studio Visualizer 3.1 2011, http://accelrys.com/products/discovery-studio/visualization-download.php, Accelrys Software Inc.
23. Doina A, Whitbeck JC, de Leon MP, Lou H, Hannah BP, Cohen GH, Eisenberg RJ. Bimolecular Complementation Defines Functional Regions of Herpes Simplex Virus gB that Are Involved with gH/gL as a Necessary Step Leading to Cell Fusion. J Virol 2010, 84(8):3825-3834. 10.1128/JVI.02687-09, 2849501, 20130048.
24. Hussain Basha S, Naresh Kumar K. Ligand and Structure based virtual screening studies to identify potent inhibitors against herpes virus targeting gB-gH-gL complex interface as a novel drug target. Open access sci rep 2012, 1(12):566.