Physicochemical, spectral, molecular docking and ADMET studies of Bisphenol analogues; A computational approach

Bisphenols are widely used in polymer and packaging industries. But they are contaminating the environment and food chain by degradation, particularly affecting to the human endocrine system. Herein, we have investigated the physicochemical, spectral, biological and pharmacokinetic properties of some selected bisphenol analogues utilizing computer-aided drug design methods. Geometry optimization has been performed by employing density functional theory with B3LYP/6-311g++ (d, p) basis set. Geometrical, thermodynamical, molecular orbital and electrostatic potential studies have been calculated to investigate their physical and chemical behavior. Meanwhile, FT-IR, Raman and UV-Vis's spectra have been measured and compared with the experimental values. Molecular docking and dynamics simulation studies have been performed against human estrogen-related receptor protein to investigate their binding affinity, mode and interactions with…