Identification of Potential Inhibitors against Attachment Glycoprotein G of Nipah Virus using Comprehensive Drug Repurposing Approach

…mbat NiV infections is needed to contain future outbreaks. This research uses in silico methods to predict putative therapeutic candidates for the NiV attachment glycoprotein G (NiV-G) from existing therapeutic agents. To do this, virtual screening of NiV-G against 1615 FDA approved drugs publicly available from the Zinc 15 database is performed using a molecular docking approach via AutoDock Vina software. Further, a molecular dynamics simulation using WebGRO server is employed to identify top NiV-G inhibitors. Most of the binding for the top three ligands as determined by binding energy, occurs in the catalytic groove that must contain Phe458, Trp504, Gln559, and Glu579 in order to successfully inhibit NiV-G. The molecular dynamics simulation analysis validates rigidity and stability of the docked complex through the assessment of root mean square deviations, root mean square fluctuations, solvent accessible surface area, radius of gyration, and hydrogen bond analysis from simulation trajectories. Post-molecular dynamics analysis also shows that Alvimopan, Betrixaban, and Ribociclib interact with NiV-G in the same binding pocket. Therefore, Alvimopan, Betrixaban, and Ribociclib are identified as top NiV-G inhibitors that could be used to improve NiV-infected patient outcomes when an outbreak arises.

Full Text/Reference Website: https://www.cscjournals.org/library/manuscriptinfo.php?mc=IJBB-268

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AUTHORS
Mrs. Laura K.Harris – Institute for Cyber-Enabled Research, Michigan State University, East Lansing, Michigan – United States of America

Miss Sangita Ghimire – Department of Biotechnology, SANN International College, Kathmandu – Nepal

Mr. Sazzad Shahrear – Department of Genetic Engineering and Biotechnology, University of Dhaka, Dhaka – Bangladesh

Mr. Siddhesh Kishor Saigaonkar – Mahatma Gandhi Mission’s College of Engineering and Technology, Navi Mumbai – India

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KEYWORDS

Nipah Virus Drug Development, Attachment Glycoprotein G, Molecular Docking, Molecular Dynamics Simulation, Drug Repurposing.

Indexing Keywords: Identification of Potential Inhibitors against Attachment Glycoprotein G of Nipah Virus using Comprehensive Drug Repurposing Approach, Identification of Potential Inhibitors against Attachment Glycoprotein G of Nipah Virus, Identification of Potential Inhibitors against Attachment Glycoprotein G using Comprehensive Drug Repurposing Approach, Potential Inhibitors against Attachment Glycoprotein G of Nipah Virus, Comprehensive Drug Repurposing Approach.

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Pages: 1-20
Revised: 30-09-2022
Published: 31-10-2022

Published in International Journal of Biometrics and Bioinformatics (IJBB).

Volume: 15
Issue: 1
Publication Date: 31-10-2022

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*Randomly selected references used in the publication “Identification of Potential Inhibitors against Attachment Glycoprotein G of Nipah Virus using Comprehensive Drug Repurposing Approach”.

SEE THE LINK >>

• Aditi, & Shariff, M. (2019). Nipah virus infection: A review. Epidemiology and Infection, 147, e95. https://doi.org/10.1017/S0950268819000086
• Chua, K. B., Bellini, W. J., Rota, P. A., Harcourt, B. H., Tamin, A., Lam, S. K., Ksiazek, T. G., Rollin, P. E., Zaki, S. R., Shieh, W.-J., Goldsmith, C. S., Gubler, D. J., Roehrig, J. T., Eaton, B., Gould, A. R., Olson, J., Field, H., Daniels, P., Ling, A. E., Mahy, B. W. J. (2000). Nipah Virus: A Recently Emergent Deadly Paramyxovirus. Science, 288(5470), 1432-1435. https://doi.org/10.1126/science.288.5470.1432
• Daina, A., Michielin, O., & Zoete, V. (2017). SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Scientific Reports, 7(1), 42717. https://doi.org/10.1038/srep42717
• Dallakyan, S., & Olson, A. J. (2015). Small-Molecule Library Screening by Docking with PyRx (pp. 243-250). https://doi.org/10.1007/978-1-4939-2269-7_19
• Diederich, S., Moll, M., Klenk, H.-D., & Maisner, A. (2005). The Nipah Virus Fusion Protein Is Cleaved within the Endosomal Compartment. Journal of Biological Chemistry, 280(33), 29899-29903. https://doi.org/10.1074/jbc.M504598200
• Diederich, S., Thiel, L., & Maisner, A. (2008). Role of endocytosis and cathepsin-mediated activation in Nipah virus entry. Virology, 375(2), 391-400. https://doi.org/10.1016/j.virol.2008.02.019
• Durán-Iturbide, N. A., Díaz-Eufracio, B. I., & Medina-Franco, J. L. (2020). In Silico ADME/Tox Profiling of Natural Products: A Focus on BIOFACQUIM. ACS Omega, 5(26), 16076-16084. https://doi.org/10.1021/acsomega.0c01581
• Epstein, J. H., Anthony, S. J., Islam, A., Kilpatrick, A. M., Ali Khan, S., Balkey, M. D., Ross, N., Smith, I., Zambrana-Torrelio, C., Tao, Y., Islam, A., Quan, P. L., Olival, K. J., Khan, M. S. U., Gurley, E. S., Hossein, M. J., Field, H. E., Fielder, M. D., Briese, T., Daszak, P. (2020). Nipah virus dynamics in bats and implications for spillover to humans. Proceedings of the National Academy of Sciences, 117(46), 29190-29201. https://doi.org/10.1073/pnas.2000429117
• Erbar, S., & Maisner, A. (2010). Nipah virus infection and glycoprotein targeting in endothelial cells. Virology Journal, 7(1), 305. https://doi.org/10.1186/1743-422X-7-305
• Geerts, T., & Vander Heyden, Y. (2011). In Silico Predictions of ADME-Tox Properties: Drug Absorption. Combinatorial Chemistry & High Throughput Screening, 14(5), 339-361. https://doi.org/10.2174/138620711795508359

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