Cargando…

Supercomputer simulation of the covalent inhibition of the main protease of SARS-CoV-2

Molecular modeling tools were applied to design a potential covalent inhibitor of the main protease (M(pro)) of the SARS-CoV-2 virus and to investigate its interaction with the enzyme. The compound includes a benzoisothiazolone (BZT) moiety of antimalarial drugs and a 5-fluoro-6-nitropyrimidine-2,4(...

Descripción completa

Detalles Bibliográficos
Autores principales:	Nemukhin, A. V., Grigorenko, B. L., Lushchekina, S. V., Varfolomeev, S. D.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer US 2022
Materias:	Full Articles
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8761045/ https://www.ncbi.nlm.nih.gov/pubmed/35068913 http://dx.doi.org/10.1007/s11172-021-3319-8

Ejemplares similares

Discovery of SARS-CoV-2 main protease covalent inhibitors from a DNA-encoded library selection
por: Ge, Rui, et al.
Publicado: (2022)

Model of the RNA Polymerase Complex of the SARS-CoV-2 Virus with Favipiravir
por: Polyakov, I. V., et al.
Publicado: (2021)

Optimization of Cholinesterase-Based Catalytic Bioscavengers Against Organophosphorus Agents
por: Lushchekina, Sofya V., et al.
Publicado: (2018)

Supercomputing, Docking and Quantum Mechanics in Quest for Inhibitors of Papain-like Protease of SARS-CoV-2
por: Sulimov, A. V., et al.
Publicado: (2021)

Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
por: Kneller, Daniel W., et al.
Publicado: (2022)

High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling
por: Jaffrelot Inizan, Théo, et al.
Publicado: (2021)

Selective covalent targeting of SARS-CoV-2 main protease by enantiopure chlorofluoroacetamide
por: Yamane, Daiki, et al.
Publicado: (2022)

Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors
por: Kovalevsky, Andrey, et al.
Publicado: (2023)

Repurposing Halicin as a potent covalent inhibitor for the SARS-CoV-2 main protease
por: Yang, Kai S., et al.
Publicado: (2022)

Mechanistic investigation of SARS-CoV-2 main protease to accelerate design of covalent inhibitors
por: Kim, Hoshin, et al.
Publicado: (2022)

Alkyne as a Latent Warhead to Covalently Target SARS-CoV-2 Main Protease
por: Ngo, Chau, et al.
Publicado: (2023)

Andrographolide and its fluorescent derivative inhibit the main proteases of 2019-nCoV and SARS-CoV through covalent linkage
por: Shi, Tzu-Hau, et al.
Publicado: (2020)

Novel covalent and non-covalent complex-based pharmacophore models of SARS-CoV-2 main protease (M(pro)) elucidated by microsecond MD simulations
por: Hayek-Orduz, Yasser, et al.
Publicado: (2022)

Virtual screening for small molecular non-covalent binders of the SARS-CoV-2 main protease
por: Lipiński, Piotr F.J., et al.
Publicado: (2021)

Alkyne Derivatives of SARS-CoV-2 Main Protease Inhibitors Including Nirmatrelvir Inhibit by Reacting Covalently with the Nucleophilic Cysteine
por: Brewitz, Lennart, et al.
Publicado: (2023)

Synthesis of non-symmetric N-benzylbispidinol amides and study of their inhibitory activity against the main protease of the SARS-CoV-2 virus
por: Dalinger, A. I., et al.
Publicado: (2023)

Crystal Structure of SARS-CoV-2 Main Protease in Complex with the Non-Covalent Inhibitor ML188
por: Lockbaum, Gordon J., et al.
Publicado: (2021)

Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease
por: Macchiagodena, Marina, et al.
Publicado: (2022)

Identification of and Mechanistic Insights into SARS-CoV-2 Main Protease Non-Covalent Inhibitors: An In-Silico Study
por: Shen, Jian-Xin, et al.
Publicado: (2023)

Copper(II) Inhibition of the SARS-CoV-2 Main Protease
por: Garza-López, Roberto A., et al.
Publicado: (2020)

Effect of chitooligosaccharide on the inhibition of SARS-CoV-2 main protease
por: Wang, Qian, et al.
Publicado: (2023)

Covalent adduction of serotonin-derived quinones to the SARS-CoV-2 main protease expressed in a cultured cell
por: Kato, Yoji, et al.
Publicado: (2023)

Activation and maturation of SARS-CoV main protease
por: Xia, Bin, et al.
Publicado: (2011)

The Se–S Bond Formation in the Covalent Inhibition Mechanism of SARS-CoV-2 Main Protease by Ebselen-like Inhibitors: A Computational Study
por: Parise, Angela, et al.
Publicado: (2021)

Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations
por: Singh, Rahul, et al.
Publicado: (2022)

Cotton flower metabolites inhibit SARS‐CoV‐2 main protease
por: Zhang, Yufang, et al.
Publicado: (2022)

Inhibition of the SARS-CoV-2 main protease by a thiadiazolidinone derivative
por: Jovic, Katarina, et al.
Publicado: (2023)

Potent and Selective Covalent Inhibition of the Papain-like Protease from SARS-CoV-2
por: Sanders, Brian, et al.
Publicado: (2022)

Atomistic-Level Description of the Covalent Inhibition of SARS-CoV-2 Papain-like Protease
por: Hognon, Cécilia, et al.
Publicado: (2022)

Potent and Selective Covalent Inhibition of the Papain-like Protease from SARS-CoV-2
por: Sanders, Brian, et al.
Publicado: (2022)

Potent and selective covalent inhibition of the papain-like protease from SARS-CoV-2
por: Sanders, Brian C., et al.
Publicado: (2023)

Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors
por: Cardoso, Wesley B., et al.
Publicado: (2021)

DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors
por: Jimmidi, Ravikumar, et al.
Publicado: (2023)

Binding of SARS-CoV Covalent Non-Covalent Inhibitors to the SARS-CoV-2 Papain-Like Protease and Ovarian Tumor Domain Deubiquitinases
por: Sivakumar, Dakshinamurthy, et al.
Publicado: (2021)

Glycyrrhizin Effectively Inhibits SARS-CoV-2 Replication by Inhibiting the Viral Main Protease
por: van de Sand, Lukas, et al.
Publicado: (2021)

Molecular docking and dynamics simulation of main protease of SARS-CoV-2 with naproxen derivative
por: K Hussein, Rageh, et al.
Publicado: (2023)

Unveiling the Potentiality of Shikonin Derivatives Inhibiting SARS-CoV-2 Main Protease by Molecular Dynamic Simulation Studies
por: Das, Raju, et al.
Publicado: (2023)

The SARS-CoV-2 main protease as drug target
por: Ullrich, Sven, et al.
Publicado: (2020)

Topological analysis of SARS CoV-2 main protease
por: Estrada, Ernesto
Publicado: (2020)

Potential SARS-CoV-2 main protease inhibitors
por: Banerjee, Riddhidev, et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_6832vshvu22ncemjfbktkbce0h