In Silico Characterization of Masitinib Interaction with SARS-CoV-2 Main Protease.
ChemMedChem
; 16(15): 2339-2344, 2021 08 05.
Article
in English
| MEDLINE | ID: covidwho-1272172
ABSTRACT
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection continues to be a global health problem. Despite the current implementation of COVID-19 vaccination schedules, identifying effective antiviral drug treatments for this disease continues to be a priority. A recent study showed that masitinib (MST), a tyrosine kinase inhibitor, blocks the proteolytic activity of SARS-CoV-2 main protease (Mpro ). Although MST is a potential candidate for COVID-19 treatment, a comprehensive analysis of its interaction with Mpro has not been done. In this work, we performed molecular dynamics simulations of the MST-Mpro complex crystal structure. The effect of the protonation states of Mpro H163 residue and MST titratable groups were studied. Furthermore, we identified the MST substituents and Mpro mutations that affect the stability of the complex. Our results provide valuable insights into the design of new MST analogs as potential treatments for COVID-19.
Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Thiazoles
/
Cysteine Proteinase Inhibitors
/
Coronavirus 3C Proteases
/
SARS-CoV-2
Type of study:
Experimental Studies
/
Randomized controlled trials
Topics:
Vaccines
Language:
English
Journal:
ChemMedChem
Journal subject:
Pharmacology
/
Chemistry
Year:
2021
Document Type:
Article
Affiliation country:
Cmdc.202100375
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