Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach.
Life Sci
; 262: 118469, 2020 Dec 01.
Article
in English
| MEDLINE | ID: covidwho-779375
ABSTRACT
Because of the fast increase in deaths due to Corona Viral Infection in majority region in the world, the detection of drugs potent of this infection is a major need. With this idea, docking study was executed on eighteen imidazole derivatives based on 7-chloro-4-aminoquinoline against novel Coronavirus (SARS-CoV-2). In this study, we carried out a docking study of these molecules in the active site of SARS-CoV-2 main protease. The result indicate that Molecules N° 3, 7 and 14 have more binding energy with SARS-CoV-2 main protease recently crystallized (pdb code 6LU7) in comparison with the other imidazole derivatives and the two drug; Chloroquine and hydroxychloroquine. Because of the best energy of interaction, these three molecules could have the most potential antiviral treatment of COVID-19 than the other studied compounds. The structures with best affinity in the binding site of the protease have more than 3 cycles and electronegative atoms in the structure. This may increase the binding affinity of these molecules because of formation of π-bonds, halogen interactions and/or Hydrogen bond interactions between compounds and the enzyme. So, compounds with more cycles and electronegative atoms could have a potent inhibition of SARS-CoV-2 main protease.
Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Protease Inhibitors
/
Molecular Docking Simulation
/
Coronavirus 3C Proteases
/
SARS-CoV-2
/
Imidazoles
Type of study:
Experimental Studies
Language:
English
Journal:
Life Sci
Year:
2020
Document Type:
Article
Affiliation country:
J.lfs.2020.118469
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