In-silico elucidation reveals potential phytochemicals against angiotensin-converting enzyme 2 (ACE-2) receptor to fight coronavirus disease 2019 (COVID-19).
Z Naturforsch C J Biosci
; 77(11-12): 473-482, 2022 Nov 25.
Article
in English
| MEDLINE | ID: covidwho-1808615
ABSTRACT
The coronavirus (SARS-CoV-2) pandemic is rapidly advancing and spreading worldwide, which poses an urgent need to develop anti-SARS-CoV-2 agents. A human receptor, namely, angiotensin-converting enzyme 2 (ACE-2), supports the SARS-CoV-2 entry, therefore, serves as a target for intervention via drug. In the current study, bioinformatic approaches were employed to screen potent bioactive compounds that might be ACE-2 receptor inhibitors. The employment of a docking study using ACE receptor protein with a ready-to-dock database of phytochemicals via MOE software revealed five compounds as potent molecules. Among them, astragaloside exhibited the highest binding affinity -21.8 kcal/mol and stable interactions within the active site of the ACE-2 receptor. Similarly, the phytochemicals such as pterocaryanin B, isoastragaloside II, and astraisoflavan glucoside followed by oleuropein showed a stronger binding affinity. We hypothesize these compounds as potential lead candidates for the development of anti- COVID-19 target-specific drugs.
Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Angiotensin-Converting Enzyme 2
/
COVID-19
Limits:
Humans
Language:
English
Journal:
Z Naturforsch C J Biosci
Year:
2022
Document Type:
Article
Affiliation country:
Znc-2021-0325
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