SARS-CoV-2 main protease inhibition by compounds isolated from Luffa cylindrica using molecular docking.
Bioorg Med Chem Lett
; 40: 127972, 2021 05 15.
Article
in English
| MEDLINE | ID: covidwho-1141647
ABSTRACT
In this study, chemical investigation of methanol extract of the air-dried fruits of Luffa cylindrica led to the identification of a new δ-valerolactone (1), along with sixteen known compounds (2-17). Their chemical structures including the absolute configuration were elucidated by extensive spectroscopic analysis and electronic circular dichroism analysis, as well as by comparison with those reported in the literature. For the first time in literature, we have examined the binding potential of the isolated compounds to highly conserved protein, Mpro of SARS-CoV-2 using the molecular docking technique. We found that the isolated saponins (14-17) bind to the substrate-binding pocket of SARS-CoV-2 Mpro with docking energy scores of -7.13, -7.29, -7.47, and -7.54 kcal.mol-1, respectively, along with binding abilities equivalent to an already claimed N3 protease inhibitor (-7.51 kcal.mol-1).
Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Antiviral Agents
/
Saponins
/
Cysteine Proteinase Inhibitors
/
Luffa
/
Coronavirus 3C Proteases
/
SARS-CoV-2
Type of study:
Prognostic study
Language:
English
Journal:
Bioorg Med Chem Lett
Journal subject:
Biochemistry
/
Chemistry
Year:
2021
Document Type:
Article
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