Benzimidazole molecule hybrid with oxadiazole ring as antiproliferative agents: In-silico analysis, synthesis and biological evaluation

A new series of benzimidazole molecules hyride with oxadiazole ring were design with an intention to search new antiproliferative lead compound. In-Silico toxicity of lead compound was also performed by using T.E.S.T software tool, a program from US Environmental Protection Agency. Drug like properties and bioactivity score for drug targets of designed compounds were calculated by molinspiration tool and obtained result found to obey Lipinski's rule that indicates the compound are orally active molecules. Osiris property explorer was used for the prediction of drug relevant properties and toxicity of synthetic compounds. Pre ADMET server was also used to estimate ADME properties of synthetic compounds. Antiproliferative activities of compounds were investigated at the National Cancer Institute (NCI) against NCI 60 cell line panel, results showed good to notable anticancer activity. So that, these new hybrids compounds could serve as potential template to become leads in near future for the discovery and development of new effect orally drugs molecules. Two compounds, 4c[1-(1H-benzo[d]imidazol-2-yl)-3-(5-((4-methylpiperazin-1-yl)methyl)-1,3,4 -oxadiazol-2-yl) propan-1-one] and 4k[3-((5-(3-(1H-benzo[d]imidazol-2-yl)-3- oxopropyl)-1, 3, 4-oxadiazol-2-yl) methyl)-5-methylpyrimidine-2,4(1H, 3H)-dione] were exhibited highest drug score and emerged as lead compounds and motivates for further development of more effective and safer compounds.