Etude in silico de l’interaction ligand-protéine: cas de molécules terpénoïdes à l'alpha amylase pancréatique et à l'albumine sérique humaine

Abstract

The present work revolves around the search for interactions formed between ligands belonging to the family of terpenoïdes and Human Pancreatic Alpha-Amylase (3BAJ) also the interaction with Human Serum Albumin (HSA) (2BXG for Sudlow site II and 1H9Z, 2BXN, 2BXP for the site I). In order to know their abilities to be inhibitory of alpha amylase and / or to modify the pharmacodynamics and pharmacokinetic parameters of the drugs after their attachments on the same site of Human Serum Albumin (HSA). This work was performed (in silico) by the molecular docking technique, thanks to the program Molegro Virtual Docker (MVD). The molecules 7-O-caffeoyl-sylvestroside I (A1), Septemfidoside (A3), 7α- acetoxyroyleanone-12-methyl ether (B11), Royleanone (B12), 3-O-[α-lrhamnopyranosyl- (1→2)-{β-d-glucopyranosyl-(1→6)-} β-dgalactopyranosyl-(1→2)-β-d-glucuronopyranosyl]- sophoradiol (D5), Calendustellatoside A (D6) and Calendustellatoside D (D8) are the metabolites that form interactions with HPA and HSA at site II and I in the three protein targets therefore are strongly proposed for (in vitro) study.