In silico analysis towards exploring potential β Secretase 1 (BACE1) inhibitors; the cause of alzhemier disease

Abstract

1,5 benzothiazepine chalcone derivative compounds were used as ligands and docked with protein target 2XFJ code from Hydrolase enzyme crystallographic structure. Molecular Operating Environment 2020.0901 (MOE) computer program was used as software to perform docking. The aim of this research is to determine the potentiality of 1,5 benzothiazepines as β secretase 1 (BACE1) inhibitors using molecular docking studies and also to predict their toxicity using SwissADME. Based on the docking results, some promising interactions were observed between 1,5 benzothiazepines and β secretase 1 (BACE1) receptors using Verubecestat as a positive control. Compounds MA2, MA4 and MA10 shown to have the potentiallty as active inhibitors for the β secretase 1 (BACE1). These three compounds have binding free energy values of -4,6302 kcal/mol, -4,4268 kcal/mol, and -5,3427 kcal/mol, respectively. In addition, they also exhibited factor of binding (i. e. a measure of the probability of tested compounds to bind with the same amino acid that the positive control, Verubecestat). The predicted toxicity for these three compounds were measured using SwissADME and the results showed that MA2, MA4 and MA10 are not toxic and they can be used as reference for designing new inhibitors for β secretase 1 (BACE1).