Goggin, John M.

Design, synthesis, in silico, and in vitro evaluation of benzylbenzimidazolone derivatives as potential drugs on α-glucosidase and glucokinase as pharmacological targets

“…22 The using of in silico studies can help to delimitate the generation and evaluation of biologically active compounds; within the main in silico method used in this process is the molecular docking, which is a simulation of the interaction between a ligand and protein, showing values of affinity energy and the interaction with amino acid residues in the union site. 23 To corroborate the molecular docking interactions, the in vitro evaluation is necessary; to determine the inhibitory (α-glu) or activator (GK) effect of biologically active compounds like benzimidazolones derivatives, specifically as blood glucose control drugs. The aim of this study is the rational design of benzimidazolones derivatives, using in silico evaluation to determine the interaction against these pharmacologic targets and delimitate the selection of structures to synthesize under microwave irradiation/conventional heat conditions, and evaluate with in vitro inhibition of α-glu and the activation of GK.…”