Targeting SARS-CoV-2 main protease for treatment of COVID-19: covalent inhibitors structure–activity relationship insights and evolution perspectives
The viral main protease is one of the most attractive targets among all key enzymes involved
in the SARS-CoV-2 life cycle. Covalent inhibition of the cysteine145 of SARS-CoV-2 MPRO …
in the SARS-CoV-2 life cycle. Covalent inhibition of the cysteine145 of SARS-CoV-2 MPRO …
Nirmatrelvir-resistant SARS-CoV-2 variants with high fitness in an infectious cell culture system
The oral protease inhibitor nirmatrelvir is of key importance for prevention of severe
coronavirus disease 2019 (COVID-19). To facilitate resistance monitoring, we studied …
coronavirus disease 2019 (COVID-19). To facilitate resistance monitoring, we studied …
Characterizing the ligand-binding affinity toward SARS-CoV-2 Mpro via physics-and knowledge-based approaches
Computational approaches, including physics-and knowledge-based methods, have
commonly been used to determine the ligand-binding affinity toward SARS-CoV-2 main …
commonly been used to determine the ligand-binding affinity toward SARS-CoV-2 main …
Multiscale simulations of the covalent inhibition of the SARS-CoV-2 main protease: Four compounds and three reaction mechanisms
BL Grigorenko, IV Polyakov, MG Khrenova… - Journal of the …, 2023 - ACS Publications
We report the results of computational modeling of the reactions of the SARS-CoV-2 main
protease (MPro) with four potential covalent inhibitors. Two of them, carmofur and …
protease (MPro) with four potential covalent inhibitors. Two of them, carmofur and …
The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms
The use of antiviral drugs can promote the appearance of mutations in the target protein that
increase the resistance of the virus to the treatment. This is also the case of nirmatrelvir, a …
increase the resistance of the virus to the treatment. This is also the case of nirmatrelvir, a …
Mechanism-based and computational-driven covalent drug design
YL Luo - Journal of Chemical Information and Modeling, 2021 - ACS Publications
Covalent drugs offer higher efficacy and longer duration of action than their noncovalent
counterparts. Significant advances in computational methods for modeling covalent drugs …
counterparts. Significant advances in computational methods for modeling covalent drugs …
Searching for potential inhibitors of SARS-COV-2 main protease using supervised learning and perturbation calculations
Inhibiting the biological activity of SARS-CoV-2 Mpro can prevent viral replication. In this
context, a hybrid approach using knowledge-and physics-based methods was proposed to …
context, a hybrid approach using knowledge-and physics-based methods was proposed to …
Design, synthesis and biological evaluation of covalent peptidomimetic 3CL protease inhibitors containing nitrile moiety
M Zhu, T Fu, M You, J Cao, H Yang, X Chen… - Bioorganic & Medicinal …, 2023 - Elsevier
In this paper, a series of peptidomimetic SARS-CoV-2 3CL protease inhibitors with new P2
and P4 positions were synthesized and evaluated. Among these compounds, 1a and 2b …
and P4 positions were synthesized and evaluated. Among these compounds, 1a and 2b …
[HTML][HTML] Molecular Insights into Structural Dynamics and Binding Interactions of Selected Inhibitors Targeting SARS-CoV-2 Main Protease
Y Wang, Y Zhou, FI Khan - International Journal of Molecular …, 2024 - pmc.ncbi.nlm.nih.gov
The SARS-CoV-2 main protease (Mpro, also known as 3CLpro) is a key target for antiviral
therapy due to its critical role in viral replication and maturation. This study investigated the …
therapy due to its critical role in viral replication and maturation. This study investigated the …
Synthesis of deuterated S-217622 (Ensitrelvir) with antiviral activity against coronaviruses including SARS-CoV-2
Y Yang, L Cao, M Yan, J Zhou, S Yang, T Xu, S Huang… - Antiviral Research, 2023 - Elsevier
Abstract S-217622 (Ensitrelvir) is a reversible severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2) 3-chymotrypsin-like protease (3CL pro) inhibitor which …
coronavirus 2 (SARS-CoV-2) 3-chymotrypsin-like protease (3CL pro) inhibitor which …