SAR, Molecular Docking and Molecular Dynamic Simulation of Natural Inhibitors against SARS-CoV-2 Mpro Spike Protein

SAR, Molecular Docking and Molecular Dynamic Simulation of Natural Inhibitors against SARS-CoV-2 Mpro Spike Protein

The SARS-CoV-2 virus and its mutations have affected human health globally and created significant danger for the health of people all around the world. To cure this virus, the human Angiotensin Converting Enzyme-2 (ACE2) receptor, the SARS-CoV-2 main protease (Mpro), and spike proteins were found t...

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Bibliographic Details
Main Authors: Aqsa Salamat, Naveen Kosar, Ayesha Mohyuddin, Muhammad Imran, Muhammad Nauman Zahid, Tariq Mahmood
Format: Article
Language:English
Published: MDPI AG 2024-03-01
Series:Molecules
Subjects:
COVID-19
density functional theory (DFT)
molecular docking (MD)
molecular dynamics simulation
structure–activity relationship (SAR)
pharmacokinetics
Online Access:https://www.mdpi.com/1420-3049/29/5/1144

Internet

https://www.mdpi.com/1420-3049/29/5/1144

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