Synthesis, enzymes inhibitory properties and characterization of 2- (bis (4-aminophenyl) methyl) butan-1-ol compound: Quantum simulations, and in-silico molecular docking studies

Abstract In this study to be presented, the BAPMB molecule was synthesized and structurally characterized. All calculations were applied using the detailed DFT/B3LYP method with 6-311G (d, p) and SDD depended on the stable phase geometry of the molecule. Also, various HOMO-LUMO energy gaps, inter-orbital intramolecular interactions of the natural bond, and electro-static surface mapping actions were also realized. The molecule was characterized by NMR spectroscopic analysis. Besides, LC/MS data were acquired. In this analysis, fragment ions (m/z 168.9) of BAPMB were obtained as 137.8, 179.9, 198, 201.5, and 228.0 approximately. Also, molecular docking was performed while examining the exact binding site and binding mechanism of the ligand on the protein. In the study, glide scores in binding affinity with BAPMB – AChE, BAPMB – BChE, and BAPMB – GST, respectively; It was found to be −7.228 ​cal/mol, −7.205 ​cal/mol, −6.07 ​cal/mol and BAPMB - AChE was found to be more effective with receptor binding score. BAPMB was analyzed for its inhibition features counter AChE, BChE, and GST enzymes that exhibit effective inhibition. AChE, BChE, GST enzymes were powerfully inhibited by BAPMB. BChE showed excellent activity, particularly in comparison to standard tacrine. Eventually, AIM analysis was performed to search intermolecular interactions in the BAPMB compound.