A COMPUTATIONAL DOCKING AND STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS OF THE PHYTOCHEMICAL ISORHAMNETIN AS A POTENTIAL INHIBITOR OF 2VSM (GLYCOPROTEIN OF NIPAH VIRUS)

Rajorshi Sen Gupta

doi:10.29121/jahim.v6.i1.2026.91

Authors

Rajorshi Sen Gupta Department of Computer Science and Applications, Malda College, Malda, India https://orcid.org/0000-0001-5328-9475

DOI:

https://doi.org/10.29121/jahim.v6.i1.2026.91

Keywords:

Isorhamnetin, Nipah Virus, 2vsm, Molecular Docking, Flavonoids, Antiviral, Structure–Activity Relationship

Abstract [English]

In the world of zoonotic virus, Nipah virus is one of the severe pathogenic virus and very much responsible for neurological disorders and highly respiratory diseases with increasing mortality rates. To dominate this fatal virus specific antiviral therapeutic system is required, that’s why searching for the novel inhibitors are very much needed.
This study represent a flavonoids, Isorhamnetin, a phytochemical of Acacia catechu wans deployed as an potent actsnhibitor against candidate Glycoprotein of Nipah virus (PBD:2vsm) via analysis of Molecular docking. Autodock software gave the result of molecular docking (dlg file) and that showed the binding affinity was -6.32 kcal/mol. This result indicate the protein interaction of binding site was stable.
Structural demonstration of the isorhamnetin was shown by SwissAdme and according to that this phytochemical connect with 2vsm, the macromolecule with multiple hydrogen and hydrophobic bonds interactions with the residues including Asn557, Ser561, Lys560, Leu552, and Val555. This study also highlighted the Structure–activity relationship (SAR) analysis by giving importance of hydroxyl and methoxy groups in enhanced binding affinity and stability. According to findings it may suggest that as a inhibitor, isorhamnetin act as a promising character against Nipah virus contamination.

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