Synthesis, Characterization, and Computational Investigation of 2,5-Bis(2-Methyl-1H-benzimidazol-5-yl)-1,3,4-oxadiazole: Quantum Chemical Analysis, ADME Prediction, Molecular Docking, and MD-Based Corrosion Study for Photonic and Therapeutic Applications

This study presents the synthesis and characterization of 2,5-bis(2-methyl-1H-benzimidazol-5-yl)-1,3,4-oxadiazole, using 1H NMR, 13C NMR, mass spectrometry and FTIR-ATR infrared spectroscopy. Quantum chemical analysis revealed that P1 possesses a balanced electrophilic–nucleophilic profile, enabling interactions with diverse biological targets. Its HOMO–LUMO gap and electronic stability suggest potential applications in photonic devices. ADMET predictions indicated favorable pharmacokinetics and overall drug-likeness. Molecular docking demonstrated high binding affinities toward anticancer, antibacterial, and antifungal proteins, with P1 reproducing reference ligand binding modes while forming additional stabilizing contacts. Molecular Dynamics simulations captured the thermal motion and conformational flexibility of P1 on the Fe(110) surface, while Monte Carlo simulations identified energy-minimized, compact adsorption conformations. Both approaches confirmed thermodynamically favorable chemisorption, stabilized by direct surface interactions and solvent/ionic contributions. Together, these findings highlight P1 as a dual-purpose scaffold, combining selective biological activity, favorable electronic properties, and strong surface interactions. This integrated computational study supports its potential for both therapeutic development and optoelectronic application.