In Silico and In Vitro Screening of Some Pregnane Glycosides Isolated from Certain Caralluma Species as SARS-COV-2 Main Protease Inhibitors.
Chem Biodivers
; 21(4): e202301786, 2024 Apr.
Article
em En
| MEDLINE
| ID: mdl-38466126
ABSTRACT
SARS-CoV-2 caused pandemic represented a major risk for the worldwide human health, animal health and economy, forcing extraordinary efforts to discover drugs for its prevention and cure. Considering the extensive interest in the pregnane glycosides because of their diverse structures and excellent biological activities, we investigated them as antiviral agents against SARS-COV-2. We selected 21â
pregnane glycosides previously isolated from the genus Caralluma from Asclepiadaceae family to be tested through virtual screening molecular docking simulations for their potential inhibition of SARS-CoV-2 Mpro. Almost all target compounds showed a more or equally negative docking energy score relative to the co-crystallized inhibitor X77 (S=-12.53â
kcal/mol) with docking score range of (-12.55 to -19.76â
kcal/mol) and so with a potent predicted binding affinity to the target enzyme. The activity of the most promising candidates was validated by inâ
vitro testing. Arabincosideâ
C showed the highest activity (IC50=35.42â
µg/ml) and the highest selectivity index (SI=9.9) followed by Russeliosideâ
B (IC50=50.80â
µg/ml), and Arabincosideâ
B (IC50=53.31â
µg/ml).
Palavras-chave
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Contexto em Saúde:
4_TD
Problema de saúde:
4_pneumonia
Assunto principal:
Apocynaceae
/
Proteases 3C de Coronavírus
/
COVID-19
Limite:
Animals
/
Humans
Idioma:
En
Revista:
Chem Biodivers
/
Chem. biodivers. (Online)
/
Chemistry & biodiversity (Online)
Assunto da revista:
BIOQUIMICA
/
QUIMICA
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Egito