Virtual screening of phytochemicals from Indian medicinal plants against the endonuclease domain of SFTS virus L polymerase

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dc.contributor.author Vivek-Ananth, R. P.
dc.contributor.author Sahoo, Ajaya Kumar
dc.contributor.author Srivastava, Ashutosh
dc.contributor.author Samal, Areejit
dc.coverage.spatial United Kingdom
dc.date.accessioned 2022-03-10T14:08:58Z
dc.date.available 2022-03-10T14:08:58Z
dc.date.issued 2022-02
dc.identifier.citation Vivek-Ananth, R. P.; Sahoo, Ajaya Kumar; Srivastava, Ashutosh and Samal,Areejit, "Virtual screening of phytochemicals from Indian medicinal plants against the endonuclease domain of SFTS virus L polymerase", RSC Advances, DOI: 10.1039/D1RA06702H, vol. 12, no. 10, pp. 6234-6247, Feb. 2022. en_US
dc.identifier.issn 2046-2069
dc.identifier.uri https://doi.org/10.1039/D1RA06702H
dc.identifier.uri https://repository.iitgn.ac.in/handle/123456789/7558
dc.description.abstract Severe fever with thrombocytopenia syndrome virus (SFTSV) causes a highly infectious disease with reported mortality in the range 2.8% to 47%. The replication and transcription of the SFTSV genome is performed by L polymerase, which has both an RNA dependent RNA polymerase domain and an N-terminal endonuclease (endoN) domain. Due to its crucial role in the cap-snatching mechanism required for initiation of viral RNA transcription, the endoN domain is an ideal antiviral drug target. In this virtual screening study for the identification of potential inhibitors of the endoN domain of SFTSV L polymerase, we have used molecular docking and molecular dynamics (MD) simulation to explore the natural product space of 14?011 phytochemicals from Indian medicinal plants. After generating a heterogeneous ensemble of endoN domain structures reflecting conformational diversity of the corresponding active site using MD simulations, ensemble docking of the phytochemicals was performed against the endoN domain structures. Apart from the ligand binding energy from docking, our virtual screening workflow imposes additional filters such as drug-likeness, non-covalent interactions with key active site residues, toxicity and chemical similarity with other hits, to identify top 5 potential phytochemical inhibitors of endoN domain of SFTSV L polymerase. Further, the stability of the protein-ligand docked complexes for the top 5 potential inhibitors was analyzed using MD simulations. The potential phytochemical inhibitors, predicted in this study using contemporary computational methods, are expected to serve as lead molecules in future experimental studies towards development of antiviral drugs against SFTSV.
dc.description.statementofresponsibility by R. P. Vivek-Ananth, Ajaya Kumar Sahoo, Ashutosh Srivastava and Areejit Samal
dc.format.extent vol. 12, no. 10, pp. 6234-6247
dc.language.iso en_US en_US
dc.publisher Royal Society of Chemistry en_US
dc.subject Virtual screening en_US
dc.subject Phytochemicals en_US
dc.subject Indian medicinal plants en_US
dc.subject Endonuclease domain en_US
dc.subject SFTS virus en_US
dc.subject L polymerase en_US
dc.title Virtual screening of phytochemicals from Indian medicinal plants against the endonuclease domain of SFTS virus L polymerase en_US
dc.type Article en_US
dc.relation.journal RSC Advances


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