Repurposing of anti-lung cancer drugs as multi-target inhibitors of SARS-CoV-2 proteins: An insight from molecular docking and MD-simulation study.
Microb Pathog
; 169: 105615, 2022 Aug.
Article
in English
| MEDLINE | ID: covidwho-1946063
ABSTRACT
Herein we have selected seventeen anti-lung cancer drugs to screen against Mpro, PLpro and spike glycoproteins of SARS-CoV-2to ascertain the potential therapeutic agent against COVID-19. ADMET profiling were employed to evaluate their pharmacokinetic properties. Molecular docking studies revealed that Capmatinib (CAP) showed highest binding affinity against the selected proteins of SARS-CoV-2. Molecular Dynamics (MD) simulation and the analysis of RMSD, RMSF, and binding energy confirmed the abrupt conformational changes of the proteins due to the presence of this drug. These findings provide an opportunity for doing advanced experimental research to evaluate the potential drug to combat COVID-19.
Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
COVID-19 Drug Treatment
/
Neoplasms
/
Antineoplastic Agents
Type of study:
Experimental Studies
Limits:
Humans
Language:
English
Journal:
Microb Pathog
Journal subject:
Communicable Diseases
/
Microbiology
Year:
2022
Document Type:
Article
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