In silico screening of additional analogs of 6-substituted benzyloxy benzimidazole-2-carbamates in search of potent antitumor agents

Abstract

The objective of this study was to investigate the series of 6-substituted benzyloxy benzimidazole-2-carbamates fully for carrying out further structural modification and lead optimization in search of potent antitumor agents. A range of additional analogs of 6-substituted benzyloxy benzimidazole-2-carbamates were designed and were subjected to molecular properties prediction and drug-likeness. The molecular properties and bioactivity scores of these additional analogs were predicted through molinspiration software and chemdraw ultra v 7.0. The solubility and drug-likeness score was predicted through molsoft 2007 software. The drug likeness was also evaluated on basis of Lipinski’s rule of five. The compounds fulfilled Lipinski’s rule except those bearing –C₆H₅, -CF₃, 1-naphthyl and 2-naphthyl benzyloxy substituent at 6-position which were found to be lipophilic. All compounds showed good bioactivity scores for drug targets. Compounds 5a-b and 12a-b containing electron donating methoxy substituents in the aromatic side chain at 6-position of benzimidazole ring are likely to be orally active and expected to have enhanced antitumor activity. Thus they can be considered to be potential candidates for further development and optimization in the series of 6-substituted benzyloxy benzimidazole-2-carbamates.