Synthesis, characterization and in silico evaluation of 2,5-bis(2-(trifluoromethyl)-1H-benzimidazol-5-yl)-1,3,4-oxadiazole: Reactivity, ADME/toxicity, and docking against therapeutic targets

This study presents the synthesis and characterization of a novel 1,3,4-oxadiazole derivative compound, 2,5-bis(2-(trifluoromethyl)-1H-benzimidazol-5-yl)-1,3,4-oxadiazole, using 1H NMR, 13C NMR, mass spectrometry and FTIR-ATR infrared spectroscopy. Reactivity, ADME/toxicity and docking to therapeutic targets were investigated revealed that 2,5-bis(2-(trifluoromethyl)-1H-benzimidazol-5-yl)-1,3,4-oxadiazole (BTBO) exhibits excellent intestinal absorption, limited solubility and CNS penetration, and restained clearance. It interacts with key cytochromes and transporters, suggesting possible drug–drug interactions. Toxicity evaluations indicated mutagenic potential and moderate oral toxicity, with no hepatotoxicity or skin sensitization. Molecular docking demonstrated strong binding affinities to targets in six therapeutic areas, often outshining reference ligands, supporting its auspicious pharmacokinetic and therapeutic potential.