Design, docking, and DFT investigations of 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one.

In the present investigation, a totally of 673 newly designed 2,6-diphenyl piperidin-4-one derivatives are docked with 2B7N protein of which causes peptic ulcer disease. The docking studies revealed that 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one (BDPO) is identified as the most promising new compound with active nature against 2B7N with a binding affinity value of -8.0 Kcal/mol. The molecular structure of BDPO has been analyzed by DFT based theoretical calculations at the B3LYP/6-311++G(d,p) level of theory using the Gaussian 16W program package. The molecular electrostatic potential, Frontier molecular energy gap, and Mulliken population analysis have been used to understand the reactive site of the molecule. The stability and hyper-conjugative interactions were studied by natural bond orbital analysis (NBO) based on a second-order perturbation approach. The thermodynamic properties like thermal energy, specific heat capacity, and entropy at different temperatures were also calculated. The calculated first-order hyper polarizability results show that the title compound is 25.3 times greater than that of standard reference material, urea. So the title molecule is a good non-linear material. Also, this molecule has Van der Waals attraction and steric effect. It undergoes local excitation for the first five excitations.