ArticleThe journal of physical chemistry letters2021
Tuning Proton Transfer Thermodynamics in SARS-CoV-2 Main Protease: Implications for Catalysis and Inhibitor Design.
Article in The journal of physical chemistry letters, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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14 citing papers in PubMed, 31 citations in OpenAlex.
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- Conceptual density functional theory in drug discovery: an overview.Journal of molecular modeling · 2025Review
- Excitation landscape of the CP43 photosynthetic antenna complex from multiscale simulations.Chemical science · 2024Article
- Prediction of Binding Pose and Affinity of Nelfinavir, a SARS-CoV-2 Main Protease Repositioned Drug, by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations.The journal of physical chemistry. B · 2024Article
- The H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease.Nature communications · 2023Article
- Unraveling the catalytic mechanism of SARS-CoV-2 papain-like protease with allosteric modulation of C270 mutation using multiscale computational approaches.Chemical science · 2023Article
- Diphenyl Diselenide and SARS-CoV-2:Journal of chemical information and modeling · 2023Article
- Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor.ACS pharmacology & translational science · 2022Article
- Insights into the binding and covalent inhibition mechanism of PF-07321332 to SARS-CoV-2 MRSC advances · 2022Article
- Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease.Journal of molecular graphics & modelling · 2022Article
- The Se-S Bond Formation in the Covalent Inhibition Mechanism of SARS-CoV-2 Main Protease by Ebselen-like Inhibitors: A Computational Study.International journal of molecular sciences · 2021Article
- A computational study of cooperative binding to multiple SARS-CoV-2 proteins.Scientific reports · 2021Article
- An insight into the interaction between α-ketoamide- based inhibitor and coronavirus main protease: A detailed in silico study.Biophysical chemistry · 2021Article
- Characterization of Phytochemicals inFrontiers in chemistry · 2021Article
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Authors and funding
8 authors at 6 institutions in 3 countries.
Funding
Abstract
The catalytic reaction in SARS-CoV-2 main protease is activated by a proton transfer (PT) from Cys145 to His41. The same PT is likely also required for the covalent binding of some inhibitors. Here we use a multiscale computational approach to investigate the PT thermodynamics in the apo enzyme and in complex with two potent inhibitors, N3 and the α-ketoamide
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