Indole alkaloids as potential candidates against COVID-19: an in silico study.
J Mol Model
; 28(6): 144, 2022 May 11.
Artigo
em Inglês
| MEDLINE | ID: covidwho-1838345
ABSTRACT
COVID-19 has recently grown to be pandemic all around the world. Therefore, efforts to find effective drugs for the treatment of COVID-19 are needed to improve humans' life quality and survival. Since the main protease (Mpro) of SARS-CoV-2 plays a crucial role in viral replication and transcription, the inhibition of this enzyme could be a promising and challenging therapeutic target to fight COVID-19. The present study aims to identify alkaloid compounds as new potential inhibitors for SARS-CoV-2 Mpro by the hybrid modeling analyses. The docking-based virtual screening method assessed a collection of alkaloids extracted from over 500 medicinal plants and sponges. In order to validate the docking process, classical molecular dynamic simulations were applied on selected ligands, and the calculation of binding free energy was performed. Based on the proper interactions with the active site of the SARS-CoV-2 Mpro, low binding energy, few side effects, and the availability in the medicinal market, two indole alkaloids were found to be potential lead compounds that may serve as therapeutic options to treat COVID-19. This study paves the way for developing natural alkaloids as stronger potent antiviral agents against the SARS-CoV-2.
Palavras-chave
Texto completo:
Disponível
Coleções:
Bases de dados internacionais
Base de dados:
MEDLINE
Assunto principal:
Alcaloides
/
Tratamento Farmacológico da COVID-19
Tipo de estudo:
Estudo prognóstico
Tópicos:
Medicina tradicional
Limite:
Humanos
Idioma:
Inglês
Revista:
J Mol Model
Assunto da revista:
Biologia Molecular
Ano de publicação:
2022
Tipo de documento:
Artigo
País de afiliação:
S00894-022-05137-4
Similares
MEDLINE
...
LILACS
LIS