Computational Insights into the ADMET, Electronic, and Nonlinear Optical Properties of a Benzimidazole Derivative

Benzimidazole derivative entitled 1,3,3-Trimethyl-1,2,3,4-tetrahydropyrido[1,2-a] benzimidazol-1-ol [DMOPD] was examined. The compound's equilibrium geometry has been derived and examined using the DFT-B3LYP/LANL2DZ approach. FT-IR analysis was employed to recognize the different functional groups. Theoretical examination was performed employing the oscillation modes. The electronic characteristics, including HOMO and LUMO energies and the corresponding frontier energy band gap, were determined. Predictions of molecular electrostatic potential surface (MEPS) was carried out to examine the electrophilic and nucleophilic sites. Electrical properties viz. dipole moment, molecular polarizability, and first static hyperpolarizability have been employed to predict the biological characteristics of the molecule. The drug-likeness and ADMET parameters were calculated to examine their possible medicinal properties in silico.