Molecular docking study and molecular dynamics simulation of ethyl 3,5-diphenyl-1H-pyrrole-2-carboxylate and (Z)-ethyl-2-(3-oxo-1,3-diphenylprop-1-enylamino)acetate

Abstract

The present analysis has been performed in the wet-lab and computational environments. First, the synthesis of the latest heterocyclic compounds containing the alkyl organic compound fragment of acetate and glycine acid were obtained and then their crystal structure and biological activity were studied. (Z)-ethyl-2-(3-oxo-1,3-diphenylprop-1-enylamino) acetate (1) was initially retrieved on the supported reaction of dibenzene gas with glycine alkyl organic compound-complex within the presence of Y(OTF)₃ catalyst in liquid medium. At an identical time, ethyl-3,5-diphenyl-1H-pyrrole-2-carboxylate (2) was synthesized from the interaction of amino alkane with tert-BuOK in the presence of tert-BuOH/DMFA solvent. The structure of the latest compounds has been studied by ¹ H, ¹³ C NMR. Additionally, the crystal structure of ethyl-3,5-diphenyl-1H-pyrrole-2-carboxylate (2) is conferred. Moreover, computational drug-likeness and pharmacokinetics indicated the compounds' good drug-like molecules and friendly pharmacokinetics, making the compound valuable candidates to be explored for additional structural modification to act as a potential inhibitor of AChE and α-glycosidase enzymes.

Keywords: (Z)-ethyl-2-(3-oxo-1; 3-diphenylprop-1-enylamino)acetate; 5-diphenyl-1H-pyrrole-2-carboxylate; ethyl-3; molecular docking; molecular dynamics (MD) simulations.