Évaluation in-silico de l'effet biologique de composés flavonoïdes d'origine naturelle

Abstract

The aim of our study is the in-silico evaluation of the biological effect of five natural flavonoid compounds (L1 to L5) as potential ACH9 inhibitors. To this end, molecular docking analyzes were carried out with the Autodock4.2 program to evaluate the best position of each ligand in the catalytic site of the ACH9 enzyme. This approach allows us to explore new natural molecules that are potentially effective against tumors associated with the ACH9 overexpression. Preliminary results show that the five flavonoid derivatives are well placed in the active site of ACH9 and aligned with the natural inhibitor 9FK. Energy scores vary from 6.31 to -9.67 kcal/mol. However, L3 shows a lower complexation energy (ΔG= -6.59 kcal/mol) and an inhibition constant (Ki = 14.77 μM) than the other derivatives that did not establish interactions with zinc. As a result, the inhibitory power of the L3 ligand could make it a promising drug for tumors. Finally, we propose to verify these theoretical results through experimental studies in-vitro and in- vivo