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Title: | Predicting and designing therapeutics against the Nipah virus |
Authors: | SEN, NEELADRI KANITKAR, TEJASHREE RAJARAM ROY, ANKIT ANIMESH SONI, NEELESH AMRITKAR, KAUSTUBH SUPEKAR, SHREYAS NAIR, SANJANA SINGH, GULZAR MADHUSUDHAN, M. S. Dept. of Biology |
Keywords: | Rherapeutics against Despite Nipah virus Structures of the NiV proteins TOC-DEC-2019 2019 |
Issue Date: | Dec-2019 |
Publisher: | Public Library Science |
Citation: | PLOS Neglected Tropical Diseases , 13(12). |
Abstract: | Despite Nipah virus outbreaks having high mortality rates (>70% in Southeast Asia), there are no licensed drugs against it. In this study, we have considered all 9 Nipah proteins as potential therapeutic targets and computationally identified 4 putative peptide inhibitors (against G, F and M proteins) and 146 small molecule inhibitors (against F, G, M, N, and P proteins). The computations include extensive homology/ab initio modeling, peptide design and small molecule docking. An important contribution of this study is the increased structural characterization of Nipah proteins by approximately 90% of what is deposited in the PDB. In addition, we have carried out molecular dynamics simulations on all the designed protein-peptide complexes and on 13 of the top shortlisted small molecule ligands to check for stability and to estimate binding strengths. Details, including atomic coordinates of all the proteins and their ligand bound complexes, can be accessed at http://cospi.iiserpune.ac.in/Nipah. Our strategy was to tackle the development of therapeutics on a proteome wide scale and the lead compounds identified could be attractive starting points for drug development. To counter the threat of drug resistance, we have analysed the sequences of the viral strains from different outbreaks, to check whether they would be sensitive to the binding of the proposed inhibitors. |
URI: | http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/4248 https://doi.org/10.1371/journal.pntd.0007419 |
ISSN: | 1935-2727 1935-2735 |
Appears in Collections: | JOURNAL ARTICLES |
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