In silico analysis of the molecular interaction and bioavailability properties between some alkaloids and human serum albumin

Abstract

Human serum albumin (HSA) is an important carrier protein in plasma with various functions, and it is exposed to glycation. Alkaloids are diverse compounds that have showed different anti-glycation activities. The present study aimed to investigate the anti-glycation activity of thirty alkaloid compounds. First, the compounds were studied via Lipinski's rule; then, among thirty alkaloids, twenty-three were further designated for docking study, using AutoDock program. Three compounds which provided the minimum docking score were selected for further assays. Jatrorrhizine displayed potential activity to inhibit the HSA glycation. The stability of the jatrorrhizine-HSA complex was confirmed by molecular dynamics simulation (MDs). To approve the efficacy of this compound, future in vitro and in vivo studies are required.