Targeting virus-host interaction by novel pyrimidine derivative: an in silico approach towards discovery of potential drug against COVID-19.

Journal of Biomolecular Structure & Dynamics
Jitendra Subhash RaneShashikant Ray

Abstract

The entire human population over the globe is currently facing appalling conditions due to the spread of infection from coronavirus disease-2019 (COVID-19). The spike glycoprotein of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) present on the surface of the virion mediates the virus entry into the host cells and therefore is targeted by several scientific groups as a novel drug target site. The spike glycoprotein binds to the human angiotensin-converting enzyme-2 (hACE2) cell surface receptor abundantly expressed in lung tissues, and this binding phenomenon is a primary determinant of cell tropism and pathogenesis. The binding and internalization of the virus is the primary and most crucial step in the process of infection, and therefore the molecules targeting the inhibition of this process certainly hold a significant therapeutic value. Thus, we systematically applied the computational techniques to identify the plausible inhibitor from a chosen set of well characterized diaryl pyrimidine analogues which may disrupt interfacial interaction of spike glycoprotein (S) at the surface of hACE2. Using molecular docking, molecular dynamics (MD) simulation and binding free energy calculation, we have identified AP-NP ...Continue Reading

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Citations

Nov 25, 2020·Journal of Biomolecular Structure & Dynamics·Satya Narayan SahuSubrat Kumar Pattanayak
Sep 29, 2020·Heliyon·Ravikant PiyushShashikant Ray
Aug 26, 2021·Journal of Biomolecular Structure & Dynamics·Ramanathan NivethaSundaram Janarthanan
Aug 17, 2021·Phytotherapy Research : PTR·Muhammad Ajmal ShahGaber El-Saber Batiha
Nov 18, 2021·Journal of Biomolecular Structure & Dynamics·Princy ChoudharySangeeta Singh

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Methods Mentioned

BETA
X-ray
glycosylation

Software Mentioned

PBSA
AutoDock Vina
GROMACS
MGL
MM
MMPBSA
py
PyMoL
CUDA Centos
AMBER package

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