The Thiadiazole Ring (THD) Is a Building Block for Potential Inhibitors of the SARS-CoV-2 Main Protease (Mpro): Theoretical Look into the Structure, Reactivity, and Binding Profile of Three 1,3,4-THD Derivatives toward Mpro

The Thiadiazole Ring (THD) Is a Building Block for Potential Inhibitors of the SARS-CoV-2 Main Protease (Mpro): Theoretical Look into the Structure, Reactivity, and Binding Profile of Three 1,3,4-THD Derivatives toward Mpro

Thiadiazole (THD) derivatives are famous for their exceptional chemical properties and versatile biological activities. In this work, we report computational investigations of the structure, reactivity, and binding affinity of three 1,3,4-THD derivatives (THDs) toward the SARS-CoV-2 main protease (M...

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Main Authors: Dileep Chikkur Shanthakumar, Lohith Tumakuru Nagarajappa, Bienfait Kabuyaya Isamura, Mofeli Benedict Leoma, Kabelo Phuti Mokgopa, Sridhar Mandayam Anandalwar, Sahana Doreswamy, Srikantamurthy Ningaiah
Format: Article
Language:English
Published: MDPI AG 2023-12-01
Series:Engineering Proceedings
Subjects:
thiadiazole derivatives
Hirshfeld surface
QTAIM
MEP
molecular docking
molecular dynamics
Online Access:https://www.mdpi.com/2673-4591/59/1/94
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