Cargando…

Computational Simulation of HIV Protease Inhibitors to the Main Protease (Mpro) of SARS-CoV-2: Implications for COVID-19 Drugs Design

SARS-CoV-2 is highly homologous to SARS-CoV. To date, the main protease (Mpro) of SARS-CoV-2 is regarded as an important drug target for the treatment of Coronavirus Disease 2019 (COVID-19). Some experiments confirmed that several HIV protease inhibitors present the inhibitory effects on the replica...

Descripción completa

Detalles Bibliográficos
Autores principales:	Yu, Wei, Wu, Xiaomin, Zhao, Yizhen, Chen, Chun, Yang, Zhiwei, Zhang, Xiaochun, Ren, Jiayi, Wang, Yueming, Wu, Changwen, Li, Chengming, Chen, Rongfeng, Wang, Xiaoli, Zheng, Weihong, Liao, Huaxin, Yuan, Xiaohui
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8659229/ https://www.ncbi.nlm.nih.gov/pubmed/34885967 http://dx.doi.org/10.3390/molecules26237385

Ejemplares similares

Structure Based Affinity Maturation and Characterizing of SARS-CoV Antibody CR3022 against SARS-CoV-2 by Computational and Experimental Approaches
por: Yu, Wei, et al.
Publicado: (2022)

Protease targeted COVID-19 drug discovery and its challenges: Insight into viral main protease (Mpro) and papain-like protease (PLpro) inhibitors
por: Amin, Sk. Abdul, et al.
Publicado: (2021)

Potential Resistance of SARS-CoV-2 Main Protease (Mpro) against Protease Inhibitors: Lessons Learned from HIV-1 Protease
por: Mótyán, János András, et al.
Publicado: (2022)

Recognition of Natural Products as Potential Inhibitors of COVID-19 Main Protease (Mpro): In-Silico Evidences
por: Narkhede, Rohan R., et al.
Publicado: (2020)

Finding potential inhibitors for Main protease (Mpro) of SARS-CoV-2 through virtual screening and MD simulation studies
por: Ahamed, N. Anis, et al.
Publicado: (2023)

Molecular modeling and simulations of some antiviral drugs, benzylisoquinoline alkaloid, and coumarin molecules to investigate the effects on Mpro main viral protease inhibition
por: Mir, Showkat Ahmad, et al.
Publicado: (2023)

Synthesis, Molecular Docking, and Dynamic Simulation Targeting Main Protease (Mpro) of New, Thiazole Clubbed Pyridine Scaffolds as Potential COVID-19 Inhibitors
por: Alghamdi, Adel, et al.
Publicado: (2023)

Coagulation modifiers targeting SARS-CoV-2 main protease Mpro for COVID-19 treatment: an in silico approach
por: Biembengut, Ísis Venturi, et al.
Publicado: (2020)

E3 ubiquitin ligase ZBTB25 suppresses beta coronavirus infection through ubiquitination of the main viral protease MPro
por: Lear, Travis B., et al.
Publicado: (2023)

Targeting omicron and other reported SARS-CoV-2 lineages by potent inhibitors of main protease 3CL Mpro: Molecular simulation analysis
por: Saeed, Aamir, et al.
Publicado: (2022)

Structure-based screening of novel lichen compounds against SARS Coronavirus main protease (Mpro) as potentials inhibitors of COVID-19
por: Joshi, Tanuja, et al.
Publicado: (2020)

Discovery of novel inhibitors against main protease (Mpro) of SARS-CoV-2 via virtual screening and biochemical evaluation
por: Guo, Sheng, et al.
Publicado: (2021)

Investigation of structural analogs of hydroxychloroquine for SARS-CoV-2 main protease (Mpro): A computational drug discovery study
por: Reyaz, Saima, et al.
Publicado: (2021)

A VSV-based assay quantifies coronavirus Mpro/3CLpro/Nsp5 main protease activity and chemical inhibition
por: Heilmann, Emmanuel, et al.
Publicado: (2022)

Novel antiviral effects of chloroquine, hydroxychloroquine, and green tea catechins against SARS CoV-2 main protease (Mpro) and 3C-like protease for COVID-19 treatment
por: Shaik, Fareeda Begum, et al.
Publicado: (2022)

Evaluation of Xa inhibitors as potential inhibitors of the SARS-CoV-2 Mpro protease
por: Papaj, Katarzyna, et al.
Publicado: (2022)

Dietary polyphenols mitigate SARS-CoV-2 main protease (Mpro)–Molecular dynamics, molecular mechanics, and density functional theory investigations
por: Adelusi, Temitope Isaac, et al.
Publicado: (2022)

Identification of SARS-CoV-2 Main Protease (Mpro) Cleavage Sites Using Two-Dimensional Electrophoresis and In Silico Cleavage Site Prediction
por: Miltner, Noémi, et al.
Publicado: (2023)

First structure–activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery
por: Amin, Sk. Abdul, et al.
Publicado: (2021)

Identification of SARS-CoV-2 inhibitors targeting Mpro and PLpro using in-cell-protease assay
por: Narayanan, Anoop, et al.
Publicado: (2022)

Bat coronaviruses related to SARS-CoV-2: what about their 3CL proteases (MPro)?
por: Pavan, Matteo, et al.
Publicado: (2022)

Substitutions in SARS-CoV-2 Mpro Selected by Protease Inhibitor Boceprevir Confer Resistance to Nirmatrelvir
por: Gammeltoft, Karen Anbro, et al.
Publicado: (2023)

Flavonoid glycosides and their putative human metabolites as potential inhibitors of the SARS-CoV-2 main protease (Mpro) and RNA-dependent RNA polymerase (RdRp)
por: da Silva, Felipe Moura A, et al.
Publicado: (2020)

Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L
por: Costanzi, Elisa, et al.
Publicado: (2021)

Identification of bioactive molecules from Triphala (Ayurvedic herbal formulation) as potential inhibitors of SARS-CoV-2 main protease (Mpro) through computational investigations
por: Rudrapal, Mithun, et al.
Publicado: (2022)

Dual-targeting cyclic peptides of receptor-binding domain (RBD) and main protease (Mpro) as potential drug leads for the treatment of SARS-CoV-2 infection
por: Xu, Zhen, et al.
Publicado: (2022)

Synthesis, characterization, computational analyses, in silico ADMET studies, and inhibitory action against SARS-CoV-2 main protease (Mpro) of a Schiff base
por: ŞAHİN, Songül, et al.
Publicado: (2022)

The inhibition of Mpro, the primary protease of COVID-19, by Poria cocos and its active compounds: a network pharmacology and molecular docking study
por: Wu, Zhimin, et al.
Publicado: (2021)

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

Deciphering the Potential of Pre and Pro-Vitamin D of Mushrooms against Mpro and PLpro Proteases of COVID-19: An In Silico Approach
por: Tiwari, Abhay, et al.
Publicado: (2022)

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
por: Ghosh, Kalyan, et al.
Publicado: (2021)

Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study
por: Alzamami, Ahmad, et al.
Publicado: (2022)

Supercomputer simulation of the covalent inhibition of the main protease of SARS-CoV-2
por: Nemukhin, A. V., et al.
Publicado: (2022)

SARS-CoV-2 main protease cleaves MAGED2 to antagonize host antiviral defense
por: Ju, Xiaohui, et al.
Publicado: (2023)

Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by Molecular Dynamics Simulations
por: Parmar, Meet, et al.
Publicado: (2022)

Allosteric Hotspots in the Main Protease of SARS-CoV-2
por: Strömich, Léonie, et al.
Publicado: (2022)

Using serpins cysteine protease cross-specificity to possibly trap SARS-CoV-2 Mpro with reactive center loop chimera
por: Jairajpuri, Mohamad Aman, et al.
Publicado: (2020)

Structural dynamics of COVID-19 main protease
por: Shekaari, Ashkan, et al.
Publicado: (2021)

Quaternary Structure of the SARS Coronavirus Main Protease
por: Chang, Gu-Gang
Publicado: (2009)

A Structural Comparison of SARS-CoV-2 Main Protease and Animal Coronaviral Main Protease Reveals Species-Specific Ligand Binding and Dimerization Mechanism
por: Ho, Chien-Yi, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_0l3uqp9e86uhtn78jsnca0p5t5