Identification of Anti-SARS-CoV-2 Compounds from Food Using QSAR-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation Analysis

Identification of Anti-SARS-CoV-2 Compounds from Food Using QSAR-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation Analysis

Due to the genetic similarity between SARS-CoV-2 and SARS-CoV, the present work endeavored to derive a balanced Quantitative Structure−Activity Relationship (QSAR) model, molecular docking, and molecular dynamics (MD) simulation studies to identify novel molecules having inhibitory potential against...

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Bibliographic Details
Main Authors: Magdi E. A. Zaki, Sami A. Al-Hussain, Vijay H. Masand, Siddhartha Akasapu, Sumit O. Bajaj, Nahed N. E. El-Sayed, Arabinda Ghosh, Israa Lewaa
Format: Article
Language:English
Published: MDPI AG 2021-04-01
Series:Pharmaceuticals
Subjects:
SARS-CoV
SARS-CoV-2
COVID-19
QSAR
molecular docking
QSAR-based virtual screening
Online Access:https://www.mdpi.com/1424-8247/14/4/357

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