In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation

M. Iqbal Choudhary; Muniza Shaikh; Atia- tul-Wahab; Atta- ur-Rahman

doi:10.1371/journal.pone.0235030

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Peer-reviewed

Research Article

In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation

M. Iqbal Choudhary ,

Contributed equally to this work with: M. Iqbal Choudhary, Muniza Shaikh, Atia- tul-Wahab, Atta- ur-Rahman

Roles Conceptualization, Supervision, Writing – review & editing

* E-mail: iqbal.choudhary@iccs.edu (MIC); shaikhmuniza2016@gmail.com (MS); atia.tulwahab@iccs.edu (ATW)

Affiliations Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi, Pakistan, H. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi, Pakistan

http://orcid.org/0000-0001-5356-3585

⨯
Muniza Shaikh ,

Contributed equally to this work with: M. Iqbal Choudhary, Muniza Shaikh, Atia- tul-Wahab, Atta- ur-Rahman

Roles Investigation, Methodology, Software, Writing – original draft

* E-mail: iqbal.choudhary@iccs.edu (MIC); shaikhmuniza2016@gmail.com (MS); atia.tulwahab@iccs.edu (ATW)

Affiliation Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi, Pakistan
⨯
Atia- tul-Wahab ,

Contributed equally to this work with: M. Iqbal Choudhary, Muniza Shaikh, Atia- tul-Wahab, Atta- ur-Rahman

Roles Conceptualization, Supervision, Writing – review & editing

* E-mail: iqbal.choudhary@iccs.edu (MIC); shaikhmuniza2016@gmail.com (MS); atia.tulwahab@iccs.edu (ATW)

Affiliation Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi, Pakistan
⨯
Atta- ur-Rahman

Contributed equally to this work with: M. Iqbal Choudhary, Muniza Shaikh, Atia- tul-Wahab, Atta- ur-Rahman

Roles Conceptualization, Formal analysis, Writing – review & editing

Affiliations Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi, Pakistan, H. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi, Pakistan
⨯

In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation

M. Iqbal Choudhary,
Muniza Shaikh,
Atia- tul-Wahab,
Atta- ur-Rahman

Published: July 24, 2020
https://doi.org/10.1371/journal.pone.0235030

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