A Green Route Approach of α, β-Unsaturated Ketone Having a Benzimidazole Tail and Their Virtual Screening on the Molecular Descriptors for Predicting the CNS-Druglikeness

Synthetic derivatives of α, β-unsaturated ketone bearing a benzimidazole moiety in the molecule has been prepared via microwave assisted method. The structures of the synthesized compounds were confirmed by IR, HNMR data. Parameters related to druglikeness of the derivatives were established on the basis of Lipinski's Rule of 5.The molecular properties were calculated from suitable computational tools. All the derivatives showed a zero violations of the Rule of 5, which indicates good bioavailability. Druglikeness was determined by the methods of Actelion, Molsoft and Molinspiration software programmes. Blood-brain barrier prediction of the set of compounds was calculated by DEC-1 model. It has been found that good correlation between Total polar surface area and predicted logBB of the synthesized derivatives (r²=0.873).Our research found that the above titled compounds have a favourable druglikeness scores and the values of the logBB of the synthesized derivatives indicates their ability of penetrating blood-brain barrier.