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Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332.
J Enzyme Inhib Med Chem. 2021 Dec; 36(1):1646-1650.JE

Abstract

The chemical structure of PF-07321332, the first orally available Covid-19 clinical candidate, has recently been revealed by Pfizer. No information has been provided about the interaction pattern between PF-07321332 and its biomolecular counterpart, the SARS-CoV-2 main protease (Mpro). In the present work, we exploited Supervised Molecular Dynamics (SuMD) simulations to elucidate the key features that characterise the interaction between this drug candidate and the protease, emphasising similarities and differences with other structurally related inhibitors such as Boceprevir and PF-07304814. The structural insights provided by SuMD will hopefully be able to inspire the rational discovery of other potent and selective protease inhibitors.

Authors+Show Affiliations

Molecular Modeling Section (MMS), Department of Pharmaceutical and Pharmacological Sciences, University of Padova, Padova, Italy.Molecular Modeling Section (MMS), Department of Pharmaceutical and Pharmacological Sciences, University of Padova, Padova, Italy.Molecular Modeling Section (MMS), Department of Pharmaceutical and Pharmacological Sciences, University of Padova, Padova, Italy.Molecular Modeling Section (MMS), Department of Pharmaceutical and Pharmacological Sciences, University of Padova, Padova, Italy.Molecular Modeling Section (MMS), Department of Pharmaceutical and Pharmacological Sciences, University of Padova, Padova, Italy.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

34289752

Citation

Pavan, Matteo, et al. "Supervised Molecular Dynamics (SuMD) Insights Into the Mechanism of Action of SARS-CoV-2 Main Protease Inhibitor PF-07321332." Journal of Enzyme Inhibition and Medicinal Chemistry, vol. 36, no. 1, 2021, pp. 1646-1650.
Pavan M, Bolcato G, Bassani D, et al. Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332. J Enzyme Inhib Med Chem. 2021;36(1):1646-1650.
Pavan, M., Bolcato, G., Bassani, D., Sturlese, M., & Moro, S. (2021). Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332. Journal of Enzyme Inhibition and Medicinal Chemistry, 36(1), 1646-1650. https://doi.org/10.1080/14756366.2021.1954919
Pavan M, et al. Supervised Molecular Dynamics (SuMD) Insights Into the Mechanism of Action of SARS-CoV-2 Main Protease Inhibitor PF-07321332. J Enzyme Inhib Med Chem. 2021;36(1):1646-1650. PubMed PMID: 34289752.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332. AU - Pavan,Matteo, AU - Bolcato,Giovanni, AU - Bassani,Davide, AU - Sturlese,Mattia, AU - Moro,Stefano, PY - 2021/7/22/entrez PY - 2021/7/23/pubmed PY - 2021/7/27/medline KW - Covid-19 KW - PF-07321332 KW - SARS-CoV-2 KW - SuMD SP - 1646 EP - 1650 JF - Journal of enzyme inhibition and medicinal chemistry JO - J Enzyme Inhib Med Chem VL - 36 IS - 1 N2 - The chemical structure of PF-07321332, the first orally available Covid-19 clinical candidate, has recently been revealed by Pfizer. No information has been provided about the interaction pattern between PF-07321332 and its biomolecular counterpart, the SARS-CoV-2 main protease (Mpro). In the present work, we exploited Supervised Molecular Dynamics (SuMD) simulations to elucidate the key features that characterise the interaction between this drug candidate and the protease, emphasising similarities and differences with other structurally related inhibitors such as Boceprevir and PF-07304814. The structural insights provided by SuMD will hopefully be able to inspire the rational discovery of other potent and selective protease inhibitors. SN - 1475-6374 UR - https://www.unboundmedicine.com/medline/citation/34289752/Supervised_Molecular_Dynamics_(SuMD)_Insights_into_the_mechanism_of_action_of_SARS-CoV-2_main_protease_inhibitor_PF-07321332. L2 - https://www.tandfonline.com/doi/full/10.1080/14756366.2021.1954919 DB - PRIME DP - Unbound Medicine ER -