In silico profiling of 3,4-dihydro-1H-1,4oxazino4,3-abenzimidazole derivatives: prediction of cytotoxic properties and ADME profile

Previously, we synthesised a series of 3,4-dihydro-1H-oxazino4,3-abenzimidazole derivatives by functionalising a benzimidazole derivative with an annulated morpholine ring in an SEAr reaction. Some compounds were not previously described in the literature. To assess their potential as pharmaceutical substances, the authors conducted an in silico analysis of the cytotoxic profile and pharmacokinetic parameters. Predicted cytotoxicity revealed a high probability of toxic effects on the nervous and respiratory systems for compounds with toxicity classes II to IV and LD50 in the range of 10-1500 mg/kg. The data obtained suggest a potential antitumour effect of the compounds against gliomas and lung cancer. Analysis of the ADME profile of the compounds showed that all molecules comply with Lipinski's rule. Therefore, further investigation of their antitumour potential in in vitro studies is prospective.