Computational investigation into the structure, effect of band gap energies, charge transfer, reactivity, thermal energies and NADPH inhibitory activity of a benzimidazole derivative

• The DFT calculations of a benzimidaole derivative were performed. • Theoretical UV studies employing the TD-DFT/M06-2X method were conducted. • Topological analyses (ELF, LOL, RDG , charge transfer) to gain further insights into molecular properties . • ADMET profile of the title molecule was studied using online tools. • Molecular docking against select anti-cancer target proteins was performed. This work contains computational investigations of a benzimidazole derivative consisting of density functional theory, electronic structure and biological evaluation of a benzimidazole derivative. Density functional theory evaluation were conducted, starting from geometry optimisation, followed by the molecular electrostatic potential, spectral analyses, polarizability studies and thermodynamic analyses via the frequency calculations. Solvent frontier molecular orbital analyses, impact on the properties of the molecule were modelled with the IEFPCM model of solvation. Topological analyses helped to ascertain the molecule’s electronic structure. Biological assessment included pharmacokinetic property evaluation and molecular docking. Pharmacokinetic descriptors were generated using online tools and the molecule was assessed for its efficacy as a drug molecule by comparing with the rules concerning drug-likeness and analysing the descriptors relating to absorption, distribution, metabolism, excretion and toxicity of the molecule. Docking of the molecule with the two targets, 7D3E and 3A1F, yielded a good binding energy of −7.39 and −5.81 kcal/mol respectively.