Computer-aided drug design for the pain-like protease (PLpro) inhibitors against SARS-CoV-2.
Biomed Pharmacother
; 159: 114247, 2023 Mar.
Article
in English
| MEDLINE | ID: covidwho-2230211
ABSTRACT
A new coronavirus, known as Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), is a highly contagious virus and has caused a massive worldwide health crisis. While large-scale vaccination efforts are underway, the management of population health, economic impact and asof-yet unknown long-term effects on physical and mental health will be a key challenge for the next decade. The papain-like protease (PLpro) of SARS-CoV-2 is a promising target for antiviral drugs. This report used pharmacophore-based drug design technology to identify potential compounds as PLpro inhibitors against SARS-CoV-2. The optimal pharmacophore model was fully validated using different strategies and then was employed to virtually screen out 10 compounds with inhibitory. Molecular docking and non-bonding interactions between the targeted protein PLpro and compounds showed that UKR1129266 was the best compound. These results provided a theoretical foundation for future studies of PLpro inhibitors against SARS-CoV-2.
Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
SARS-CoV-2
/
COVID-19
Type of study:
Prognostic study
Topics:
Vaccines
Limits:
Humans
Language:
English
Journal:
Biomed Pharmacother
Year:
2023
Document Type:
Article
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