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Chem. Sci., 2023, 14, 2686
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Characterizing the ligand-binding affinity toward SARS-CoV-2 Mproviaphysics- and knowledge-based approaches

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Alchemical approach performance in calculating the ligand-binding free energy

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Topological Analysis of the Electron Density of Molecules with Bridging Hydrogens To Tackle the Chemical Structure Monolith

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Inhibitory potential of gallic acid against SARS-CoV-2 main protease: A structure-function insight using combined spectroscopic and computational approach

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Journal of Molecular Liquids, 2025, 434, 128007
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Machine learning combines atomistic simulations to predict SARS-CoV-2 Mpro inhibitors from natural compounds

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Designing Potential Inhibitors of SARS-CoV-2 Mpro Using Deep Learning and Steered Molecular Dynamic Simulations

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3-Chymotrypsin-like Protease (3CLpro) of SARS-CoV-2: Validation as a Molecular Target, Proposal of a Novel Catalytic Mechanism, and Inhibitors in Preclinical and Clinical Trials

Vitor Martins de Freitas Amorim, Eduardo Pereira Soares, Anielle Salviano de Almeida Ferrari, Davi Gabriel Salustiano Merighi, Robson Francisco de Souza, Cristiane Rodrigues Guzzo and Anacleto Silva de Souza

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Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS‐CoV‐2 Main Protease: Implications for Resistance Mechanisms from Computations

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Synthesis of deuterated S-217622 (Ensitrelvir) with antiviral activity against coronaviruses including SARS-CoV-2

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Pteridine reductase (PTR1): initial structure-activity relationships studies of potential leishmanicidal arylindole derivatives compounds

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Mechanistic Insights into Nitrile and Alkyne Covalent Inhibitors of the SARS-CoV-2 Main Protease

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Computational design of an amino-pyrazole azo dye-uranyl complex as a potential SARS-CoV-2 main protease inhibitor

Aslı Öztürk Kiraz

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Molecular Insights into Structural Dynamics and Binding Interactions of Selected Inhibitors Targeting SARS-CoV-2 Main Protease

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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

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Design, synthesis and biological evaluation of covalent peptidomimetic 3CL protease inhibitors containing nitrile moiety

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Exploring the covalent inhibition mechanisms of inhibitors with two different warheads acting on SARS-CoV-2 Mpro by QM/MM simulations

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A Spotlight on the Development, Pharmaceutical Trends, Innovations and Patents of Nirmatrelvir (PaxlovidTM)

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SARS‐CoV‐2 main protease inhibitors: What is moving in the field of peptides and peptidomimetics?

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Kinetic Analysis of Irreversible Covalent Enzyme Inhibitors and Its Use in Drug Design

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Targeting SARS-CoV-2 Main Protease for Treatment of COVID-19: Covalent Inhibitors Structure–Activity Relationship Insights and Evolution Perspectives

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ROC-guided virtual screening, molecular dynamics simulation, and bioactivity validation assessment Z195914464 as a 3CL Mpro inhibitor

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Nirmatrelvir-resistant SARS-CoV-2 variants with high fitness in an infectious cell culture system

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Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS‐CoV‐2 Main Protease: Implications for Resistance Mechanisms from Computations

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Reaction mechanisms and rational design of MOF catalysts: insights from microscopic simulations

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Pharmacophore Oriented MP2 Characterization of Charge Distribution for Anti-SARS-CoV-2 Inhibitor Nirmatrelvir

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Inhibition Potential of Quercetin Similar Compounds to SARS‐CoV‐2 Main Protease by High‐Throughput Virtual Screening, Molecular Simulations, ADMET Analysis, and DFT Studies

Kalpana Gyawali, Sandeep Poudel Chhetri, Kamal Khanal, Mohan Bahadur Kshetri, Rajesh Maharjan, Arjun Acharya, Madan Khanal, Madhav Prasad Ghimire and Tika Ram Lamichhane

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Revealing the impact of active site residues in modeling the inhibition mechanism of SARS-Cov-2 main protease by GC373

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Searching for potential inhibitors of SARS-COV-2 main protease using supervised learning and perturbation calculations

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Multiscale Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms

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J. Am. Chem. Soc., 2023, 145, 13204
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The Design, Synthesis and Mechanism of Action of Paxlovid, a Protease Inhibitor Drug Combination for the Treatment of COVID-19

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Recent progress on drugs discovery study for treatment of COVID-19: repurposing existing drugs and current natural bioactive molecules

Ika Oktavianawati, Mardi Santoso, Mohd Fadzelly Abu Bakar, Yong-Ung Kim and Sri Fatmawati

Appl Biol Chem, 2023, 66
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