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Computer-Aided Drug Design for NS5 Protein of Zika Virus

by Jayasree Ganugapati, Vaishnavi Tammara, Mary Nikitha Zakkam, M. Shaistha Afreen
journal cover thumbnail

International Journal of Computer Applications
Foundation of Computer Science (FCS), NY, USA
Volume 179 - Number 8
Year of Publication: 2017
Authors: Jayasree Ganugapati, Vaishnavi Tammara, Mary Nikitha Zakkam, M. Shaistha Afreen
10.5120/ijca2017916019

Jayasree Ganugapati, Vaishnavi Tammara, Mary Nikitha Zakkam, M. Shaistha Afreen . Computer-Aided Drug Design for NS5 Protein of Zika Virus. International Journal of Computer Applications. 179, 8 ( Dec 2017), 19-23. DOI=10.5120/ijca2017916019

@article{ 10.5120/ijca2017916019,
author = { Jayasree Ganugapati, Vaishnavi Tammara, Mary Nikitha Zakkam, M. Shaistha Afreen },
title = { Computer-Aided Drug Design for NS5 Protein of Zika Virus },
journal = { International Journal of Computer Applications },
issue_date = { Dec 2017 },
volume = { 179 },
number = { 8 },
month = { Dec },
year = { 2017 },
issn = { 0975-8887 },
pages = { 19-23 },
numpages = {9},
url = { https://ijcaonline.org/archives/volume179/number8/28757-2017916019/ },
doi = { 10.5120/ijca2017916019 },
publisher = {Foundation of Computer Science (FCS), NY, USA},
address = {New York, USA}
}
%0 Journal Article
%1 2024-02-07T00:54:48.864815+05:30
%A Jayasree Ganugapati
%A Vaishnavi Tammara
%A Mary Nikitha Zakkam
%A M. Shaistha Afreen
%T Computer-Aided Drug Design for NS5 Protein of Zika Virus
%J International Journal of Computer Applications
%@ 0975-8887
%V 179
%N 8
%P 19-23
%D 2017
%I Foundation of Computer Science (FCS), NY, USA
Abstract

Zika virus is an arbovirus that spreads through mosquito bites, sexual transmission, pregnancy and blood transfusions. The infection can be severe leading to birth defects, Guillen- Barre syndrome or it may be mild showing no symptom at all. The present study, aims at using Computer aided drug design to speed up the process of drug discovery by rapid optimization of lead compounds through virtual screening and predicting bioactivity. Docking studies were conducted to screen compounds against NS5 protein of Zika virus. The pharmacokinetic properties of the lead compounds were analysed using online tools.

References
  1. Egloff, M. P., Bernarroch, D., Selisko, B., Romette, J. L. & Canard, B. An RNA cap (nucleoside-2′-O)-methyltransferase in the flavivirus RNA polymerase NS5: crystal structure and functional characterization. EMBO J. 21, 2757–2768 (2002).
  2. Lim, S. P. et al. Potential allosteric Dengue virus NS5 polymerase inhibitors: mechanism of action and resistance profiling. PLoS Pathog. 12, e1005737 (2016).
  3. Ray, D. et al. West Nile virus 5′-cap structure is formed by sequential guanine N-7 and ribose 2′-O-methylation by nonstructural protein 5. J. Virol. 80, 8362–8370 (2006).
  4. Issur, M. et al. The flavivirus NS5 protein is a true RNA guanylyl transferase that catalyze a two-step reaction to form the RNA cap structure. RNA 15, 2340–2350 (2009).
  5. Zhao, B. et al. Structure and function of the Zika virus full-length NS5 protein. Nat. Commun. 8, 14762 doi: 10.1038/ncomms14762 (2017)
  6. Coutard, B., Barral, K., Lichière, J., Selisko, B., Martin, B., Aouadi, W., … Decroly, E. (2017). Zika Virus Methyltransferase: Structure and Functions for Drug Design Perspectives. Journal of Virology, 91(5), e02202–16. http://doi.org/10.1128/JVI.02202-16
  7. Wu, W., Li, R., Li, X., He, J., Jiang, S., Liu, S., & Yang, J. (2016). Quercetin as an Antiviral Agent Inhibits Influenza A Virus (IAV) Entry. Viruses, 8(1), 6. http://doi.org/10.3390/v8010006
  8. J Nat Prod. 1992 Nov;55(11):1569-81. Antiviral (RNA) activity of selected Amaryllidaceae isoquinoline constituents and synthesis of related substances. Gabrielsen B(1), Monath TP, Huggins JW, Kefauver DF, Pettit GR, Groszek G, Hollingshead M, Kirsi JJ, Shannon WM, Schubert EM, et al.
  9. 6-0-butanoylcastanospermine (MDL 28,574) inhibits glycoprotein processing and the growth of HIVs. Taylor DL, Sunkara PS, Liu PS, Kang MS, Bowlin TL, Tyms AS. AIDS. 1991 Jun;5(6):693-8. PMID:1652979
  10. N-linked glycosylation of rabies virus glycoprotein. Individual sequons differ in their glycosylation efficiencies and influence on cell surface expression. Shakin-Eshleman SH, Remaley AT, Eshleman JR, Wunner WH, Spitalnik SL. J Biol Chem. 1992 May 25;267(15):10690-8. PMID:1587845
  11. The effects of calystegines isolated from edible fruits and vegetables on mammalian liver glycosidases. Asano N, Kato A, Matsui K, Watson AA, Nash RJ, Molyneux RJ, Hackett L, Topping J, Winchester B. Glycobiology. 1997 Dec;7(8):1085-8. PMID: 9455909
  12. Inhibition of enterovirus 71 replication by chrysosplenetin and penduletin. Zhu QC, Wang Y, Liu YP, Zhang RQ, Li X, Su WH, Long F, Luo XD, Peng T. Eur J Pharm Sci. 2011 Oct 9;44(3):392-8. doi: 10.1016/j.ejps.2011.08.030. Epub 2011 Sep 5.PMID: 21914477
  13. Lindequist, U., Niedermeyer, T. H. J., & Jülich, W.-D. (2005). The Pharmacological Potential of Mushrooms. Evidence-Based Complementary and Alternative Medicine, 2(3), 285–299. http://doi.org/10.1093/ecam/neh107
  14. Anti-HIV-1 and anti-HIV-1-protease substances from Ganoderma lucidum. el-Mekkawy S, Meselhy MR, Nakamura N, Tezuka Y, Hattori M, Kakiuchi N, Shimotohno K, Kawahata T, Otake T. Phytochemistry. 1998 Nov;49(6):1651-7. PMID: 9862140
  15. Gower, Tara L., and Barney S. Graham. “Antiviral Activity of Lovastatin against Respiratory Syncytial Virus In Vivo and In Vitro.” Antimicrobial Agents and Chemotherapy 45.4 (2001): 1231–1237. PMC. Web. 15 Oct. 2017.
  16. Singh, S.B., Jayasuriya, H., Dewey, R. et al. J IND MICROBIOL BIOTECHNOL (2003) 30: 721. https://doi.org/10.1007/s10295-003-0101-x
  17. National Center for Biotechnology Information. PubChem Compound Database; CID=57339992, https://pubchem.ncbi.nlm.nih.gov/compound/57339992
  18. National Center for Biotechnology Information. PubChem Compound Database; CID=2022, https://pubchem.ncbi.nlm.nih.gov/compound/2022
  19. National Center for Biotechnology Information. PubChem Compound Database; CID=6245, https://pubchem.ncbi.nlm.nih.gov/compound/6245
  20. National Center for Biotechnology Information. PubChem Compound Database; CID=457964, https://pubchem.ncbi.nlm.nih.gov/compound/457964
  21. Zika Virus Methyltransferase: Structure and Functions for Drug Design Perspectives. Coutard, B., Barral, K., Lichiere, J., Selisko, B., Martin, B., Aouadi, W., Lombardia, M.O., Debart, F., Vasseur, J.J., Guillemot, J.C., Canard, B., Decroly, E. (2017) J. Virol. 91
  22. http://www.molinspiration.com/
  23. Lipinski CA, Lombardo F, Dominy BW, Feeney PJ (March 2001). "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings". Adv. Drug Deliv. Rev. 46 (1-3): 3–26. doi:10.1016/S0169-409X(00)00129-0
  24. Thompson, M. A. (2004). Molecular docking using ArgusLab, an efficient shape-based search algorithm and the AScore scoring function.
  25. http://www.arguslab.com/arguslab.com/ArgusLab.html
  26. Pires, Douglas E. V., Tom L. Blundell, and David B. Ascher. “pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures.” Journal of Medicinal Chemistry 58.9 (2015): 4066–4072.
  27. http://biosig.unimelb.edu.au/pkcsm/
Index Terms

Computer Science
Information Sciences

Keywords

Zika virus NS5protein flavonoids

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