Theoretical insights into the binding interaction of Nirmatrelvir with SARS-CoV-2 Mpro mutants (C145A and C145S): MD simulations and binding free-energy calculation to understand drug resistance-Reference-Cited by-同舟云学术

Theoretical insights into the binding interaction of Nirmatrelvir with SARS-CoV-2 Mpro mutants (C145A and C145S): MD simulations and binding free-energy calculation to understand drug resistance

Published:2023-08-20 Issue: Volume: Page:1-20
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Purohit Priyanka¹,Panda Madhusmita¹,Muya Jules Tshishimbi²,Bandyopadhyay Pradipta³,Meher Biswa Ranjan¹

Affiliation:

1. Computational Biology and Bioinformatics Laboratory, PG Department of Botany, Berhampur University, Berhampur, India

2. Faculte of Science, Research Centre for Theoretical Chemistry and Physics in Central Africa, University of Kinshasa, Kinshasa, Congo

3. School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi, India

Funder

UGC-BSR Start-Up

Govt. of India, and Science & Technology, Govt. of Odisha project

Science & Technology (S&T), Govt. of Odisha, India

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2023.2248519

Reference74 articles.

1. The inhibitory effect of some natural bioactive compounds against SARS-CoV-2 main protease: insights from molecular docking analysis and molecular dynamic simulation

2. Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CLpro

3. Coronavirus Main Proteinase (3CL pro ) Structure: Basis for Design of Anti-SARS Drugs

4. In-Depth Bioinformatic Analyses of Nidovirales Including Human SARS-CoV-2, SARS-CoV, MERS-CoV Viruses Suggest Important Roles of Non-canonical Nucleic Acid Structures in Their Lifecycles

5. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

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