Insights from computational studies on the potential of natural compounds as inhibitors against SARS-CoV-2 spike omicron variant.
SAR QSAR Environ Res
; : 1-16, 2022 Dec 05.
Article
in English
| MEDLINE | ID: covidwho-2151300
ABSTRACT
Coronavirus disease 2019 (COVID-19) is a major global health emergency, with more than six million deaths worldwide. It is becoming increasingly challenging to treat COVID-19 due to the emergence of novel variants. The omicron variant is capable to evade defences and spread quickly. Among many validated COVID-19 targets, the spike (S) protein plays an important role in receptor recognition (via the S1 subunit) and membrane fusion (via the S2 subunit). The S protein is one of the vital targets for the development of drugs to combat this illness. In this research, we applied various computational methods such as molecular docking, molecular dynamics, MM-GBSA calculations, and ADMET prediction to identify potential natural products from Saudi medicinal plants against the spike omicron variant. As a result, three compounds (LTS0002490, LTS0117007, and LTS0217912) were identified with better binding affinity to the spike omicron variant compared to the reference compound (VE607). In addition, these compounds showed stable interactions with the target during molecular dynamics simulations for 140 ns. Last, these compounds have optimal ADMET properties. We suggest that these compounds may be considered promising hits to treat COVID-19 if experimentally validated.
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Type of study:
Prognostic study
Topics:
Traditional medicine
/
Variants
Language:
English
Journal:
SAR QSAR Environ Res
Journal subject:
Environmental Health
Year:
2022
Document Type:
Article
Affiliation country:
1062936X.2022.2152486
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