Pharmacophore based virtual screening for natural product database revealed possible inhibitors for SARS-COV-2 main protease.
Virology
; 570: 18-28, 2022 05.
Artigo
em Inglês
| MEDLINE | ID: covidwho-1839384
ABSTRACT
The challenge continues globally triggered by the absence of an approved antiviral drug against COVID-19 virus infection necessitating global concerted efforts of scientists. Nature still provides a renewable source for drugs used to solve many health problems. The aim of this work is to provide new candidates from natural origin to overcome COVID-19 pandemic. A virtual screening of the natural compounds database (47,645 compounds) using structure-based pharmacophore model and molecular docking simulations reported eight hits from natural origin against SARS-CoV-2 main proteinase (Mpro) enzyme. The successful candidates were of terpenoidal nature including taxusabietane, Isoadenolin A & C, Xerophilusin B, Excisanin H, Macrocalin B and ponicidin, phytoconstituents isolated from family Lamiaceae and sharing a common ent-kaurane nucleus, were found to be the most successful candidates. This study suggested that the diterpene nucleus has a clear positive contribution which can represent a new opportunity in the development of SARS-CoV-2 main protease inhibitors.
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Bases de dados internacionais
Base de dados:
MEDLINE
Assunto principal:
Produtos Biológicos
/
Tratamento Farmacológico da COVID-19
Limite:
Humanos
Idioma:
Inglês
Revista:
Virology
Ano de publicação:
2022
Tipo de documento:
Artigo
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