| Autor: |
Rocha Aguiar, Gisele, Leda Gomes de Lemos, Telma, Braz-Filho, Raimundo, Marques da Fonseca, Aluísio, Silva Marinho, Emmanuel, Vasconcelos Ribeiro, Paulo Riceli, Marques Canuto, Kirley, Queiroz Monte, Francisco José |
| Zdroj: |
Journal of Biomolecular Structure and Dynamics; November 2023, Vol. 41 Issue: 17 p8334-8348, 15p |
| Abstrakt: |
AbstractCOVID-19, caused by SARS-CoV-2, is a viral infection that has generated one of the most significant health problems in the world. Spike glycoprotein is a crucial enzyme in viral replication and transcription mediation. There are reports in the literature on using bile acid in the fight against this virus through in vitrotests. This work presents the synthesis of nine chenodeoxycholic acid derivatives (1-9), which were prepared by oxidation, acetylation, formylation, and esterification reactions, and the analogs 6-9have not yet been reported in the literature and the possibility of conducting an in silicostudy of bile acid derivatives as a therapeutic alternative to combat the virus using glycoprotein as a macromolecular target. As a result, five compounds (1, 6-9) possessed favorable competitive interactions with the lowest energies compared to the native ligand (BLA), and the highlighted compound 9got the best scores. At the same time, analog 1presented the best ADME filter result. Molecular dynamics also simulated these compounds to verify their stability within the active protein site to seek new therapeutic propositions to fight against the pandemic. Physical and spectroscopic data have fully characterized all the compounds.Communicated by Ramaswamy H. Sarma |
| Databáze: |
Supplemental Index |
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