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An oral SARS-CoV-2 Mpro inhibitor clinical candidate for the treatment of COVID-19

Science (American Association for the Advancement of Science), 2021-12, Vol.374 (6575), p.1586-1593

2021

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SARS-CoV-2 Mpro inhibitors and activity-based probes for patient-sample imaging

Nature chemical biology, 2021-02, Vol.17 (2), p.222-228

2021

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Protease targeted COVID-19 drug discovery and its challenges: Insight into viral main protease (Mpro) and papain-like protease (PLpro) inhibitors

Bioorganic & medicinal chemistry, 2021-01, Vol.29, p.115860-115860, Article 115860

2021

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Evaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors - an in silico docking and molecular dynamics simulation study

Journal of biomolecular structure & dynamics, 2021-08, Vol.39 (12), p.4362-4374

2021

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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

PloS one, 2020-07, Vol.15 (7), p.e0235030-e0235030

2020

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Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 Mpro by QM/MM computational methods

Chemical science (Cambridge), 2020-06, Vol.11 (39), p.10626-10630

2020

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Withanone and caffeic acid phenethyl ester are predicted to interact with main protease (Mpro) of SARS-CoV-2 and inhibit its activity

Journal of biomolecular structure & dynamics, 2021-07, Vol.39 (11), p.3842-3854

2021

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Structural and Evolutionary Analysis Indicate That the SARS-CoV-2 Mpro Is a Challenging Target for Small-Molecule Inhibitor Design

International journal of molecular sciences, 2020-04, Vol.21 (9), p.3099

2020

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Sequence-dependent cargo recognition by SNX-BARs mediates retromer-independent transport of CI-MPR

The Journal of cell biology, 2017-11, Vol.216 (11), p.3695-3712

2017

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An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 Mpro inhibitor

Cell chemical biology, 2021-12, Vol.28 (12), p.1795-1806.e5

2021

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Mechanism of inhibition of SARS-CoV-2 Mpro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity

Chemical science (Cambridge), 2020-11, Vol.12 (4), p.1433-1444

2020

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Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV-2 Mpro

Journal of chemical information and modeling, 2021-05, Vol.61 (5), p.2302-2312

2021

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Clean Grinding Technique: A Facile Synthesis and In Silico Antiviral Activity of Hydrazones, Pyrazoles, and Pyrazines Bearing Thiazole Moiety against SARS-CoV-2 Main Protease (M pro )

Molecules (Basel, Switzerland), 2020-10, Vol.25 (19), p.4565

2020

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Computational insights into tetracyclines as inhibitors against SARS-CoV-2 Mpro via combinatorial molecular simulation calculations

Life sciences (1973), 2020-09, Vol.257, p.118080-118080, Article 118080

2020

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In search of RdRp and Mpro inhibitors against SARS CoV-2: Molecular docking, molecular dynamic simulations and ADMET analysis

Journal of molecular structure, 2021-09, Vol.1239, p.130488-130488, Article 130488

2021

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Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L

International journal of molecular sciences, 2021-11, Vol.22 (21), p.11779

2021

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Targeting novel structural and functional features of coronavirus protease nsp5 (3CL pro , M pro ) in the age of COVID-19

Journal of general virology, 2021-03, Vol.102 (3)

2021

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Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV‑2 Protease Mpro

Journal of chemical information and modeling, 2021-06, Vol.61 (6), p.2957-2966

2021

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Structure-Based Discovery of Novel Nonpeptide Inhibitors Targeting SARS-CoV‑2 Mpro

Journal of chemical information and modeling, 2021-08, Vol.61 (8), p.3917-3926

2021

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SARS-CoV-2 Mpro: A Potential Target for Peptidomimetics and Small-Molecule Inhibitors

Biomolecules (Basel, Switzerland), 2021-04, Vol.11 (4), p.607

2021

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Genetic Surveillance of SARS-CoV-2 Mpro Reveals High Sequence and Structural Conservation Prior to the Introduction of Protease Inhibitor Paxlovid

mBio, 2022-08, Vol.13 (4), p.e0086922-e0086922

2022

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Chemical-informatics approach to COVID-19 drug discovery: Exploration of important fragments and data mining based prediction of some hits from natural origins as main protease (Mpro) inhibitors

Journal of molecular structure, 2021-01, Vol.1224, p.129026-129026, Article 129026

2021

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Impact of Early Pandemic Stage Mutations on Molecular Dynamics of SARS-CoV‑2 Mpro

Journal of chemical information and modeling, 2020-10, Vol.60 (10), p.5080-5102

2020

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Advances in the Development of SARS-CoV-2 Mpro Inhibitors

Molecules (Basel, Switzerland), 2022-04, Vol.27 (8), p.2523

2022

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Identification of SARS-CoV-2 inhibitors targeting Mpro and PLpro using in-cell-protease assay

Communications biology, 2022-02, Vol.5 (1), p.169-169, Article 169

2022

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An oral SARS-CoV-2 Mpro inhibitor clinical candidate for the treatment of COVID-19

SARS-CoV-2 Mpro inhibitors and activity-based probes for patient-sample imaging

Protease targeted COVID-19 drug discovery and its challenges: Insight into viral main protease (Mpro) and papain-like protease (PLpro) inhibitors

Evaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors - an in silico docking and molecular dynamics simulation study

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

Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 Mpro by QM/MM computational methods

Withanone and caffeic acid phenethyl ester are predicted to interact with main protease (Mpro) of SARS-CoV-2 and inhibit its activity

Structural and Evolutionary Analysis Indicate That the SARS-CoV-2 Mpro Is a Challenging Target for Small-Molecule Inhibitor Design

Sequence-dependent cargo recognition by SNX-BARs mediates retromer-independent transport of CI-MPR

An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 Mpro inhibitor

Mechanism of inhibition of SARS-CoV-2 Mpro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity

Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV-2 Mpro

Clean Grinding Technique: A Facile Synthesis and In Silico Antiviral Activity of Hydrazones, Pyrazoles, and Pyrazines Bearing Thiazole Moiety against SARS-CoV-2 Main Protease (M pro )

Computational insights into tetracyclines as inhibitors against SARS-CoV-2 Mpro via combinatorial molecular simulation calculations

In search of RdRp and Mpro inhibitors against SARS CoV-2: Molecular docking, molecular dynamic simulations and ADMET analysis

Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L

Targeting novel structural and functional features of coronavirus protease nsp5 (3CL pro , M pro ) in the age of COVID-19

Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV‑2 Protease Mpro

Structure-Based Discovery of Novel Nonpeptide Inhibitors Targeting SARS-CoV‑2 Mpro

SARS-CoV-2 Mpro: A Potential Target for Peptidomimetics and Small-Molecule Inhibitors

Genetic Surveillance of SARS-CoV-2 Mpro Reveals High Sequence and Structural Conservation Prior to the Introduction of Protease Inhibitor Paxlovid

Chemical-informatics approach to COVID-19 drug discovery: Exploration of important fragments and data mining based prediction of some hits from natural origins as main protease (Mpro) inhibitors

Impact of Early Pandemic Stage Mutations on Molecular Dynamics of SARS-CoV‑2 Mpro

Advances in the Development of SARS-CoV-2 Mpro Inhibitors

Identification of SARS-CoV-2 inhibitors targeting Mpro and PLpro using in-cell-protease assay

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