Computational Screening of Neuropilin-1 Unveils Novel Potential Anti-SARS-CoV-2 Therapeutics
Date
2023
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Chemistry & Biodiversity
Abstract
Neuropilin 1 (NRP-1) inhibition has shown promise in reducing
the infectivity of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) and preventing the virus entry into nerve
tissues, thereby mitigating neurological symptoms in COVID-19
patients. In this study, we employed virtual screening, including
molecular docking, Molecular Dynamics (MD) simulation, and
Molecular Mechanics-Poisson Boltzmann Surface Area (MMPBSA) calculations to identify potential NRP-1 inhibitors. From a
compendium of 1930 drug-like natural compounds, we identified five potential leads: CNP0435132, CNP0435311,
CNP0424372, CNP0429647, and CNP0427474, displaying robust
binding energies of
Description
Research Article
Keywords
C-end rule, molecular docking, neuropilin-1