Investigations on a novel biologically active organic molecule of 5-Chloro-1-(4-piperidyl)-2-benzimidazolinone by spectroscopic, molecular docking, and quantum chemical approach

Journal of Molecular Structure（2023）

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摘要

•The structure of 5-Chloro-1-(4-piperidyl)-2-benzimidazolinone was studied.•Stable conformer of CPBI molecule was found through PES scan.•The molecular reactivity was identified through NBO and Fukui function.•Drug likeness was analyzed by Lipinski's rule.•The inhibition property was examined by docking study.

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关键词

CPBI,PES scan,Lipinski's rule,Drug-likeness,Fukui function,Molecular docking

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