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• W4308921441 endingPage "134544" @default.
• W4308921441 startingPage "134544" @default.
• W4308921441 abstract "• 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. The FT-IR, FT-Raman, UV-Vis, 1 H, and 13 C NMR spectroscopic, molecular structure, and electronic behavior of 5-Chloro-1-(4-piperidyl)-2-benzimidazolinone (CPBI) molecule was studied in detail. The quantum computational calculations were performed by the DFT/ B3LYP method using the 6-311++G (d,p) basis set. The vibrational wavenumbers and NMR chemical shifts were calculated and compared with the experimental. A PES scan study was carried out to find the stable conformer of the CPBI molecule. The Fukui function was calculated through Mulliken population analysis (N, N+1, and N-1) to predict individual atoms' global softness and reactive sites in the CPBI molecule. MEP map reveals that the reactive sites for electrophilic and nucleophilic attack and the lower HOMO- LUMO energy gap explains that the title molecule was more reactive and least stable. The inter-and intra-molecular interactions were identified through NBO analysis, and the presence of π → π* delocalization interaction within the molecular system stabilizes the CPBI molecule. The nonlinear optical property was also calculated for the title molecule. Lipinski's rule of five and bioavailability score show that the CPBI molecule was a good candidate for protein-ligand interaction and may be suitable for the new drug design process. Finally, molecular docking studies showed that the title molecule exhibits better inhibition activity against oncology, asthma, thrombotic and cardiovascular diseases." @default.
• W4308921441 created "2022-11-19" @default.
• W4308921441 creator A5053486647 @default.
• W4308921441 creator A5057890204 @default.
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• W4308921441 date "2023-02-01" @default.
• W4308921441 modified "2023-09-27" @default.
• W4308921441 title "Investigations on a novel biologically active organic molecule of 5-Chloro-1-(4-piperidyl)-2-benzimidazolinone by spectroscopic, molecular docking, and quantum chemical approach" @default.
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• W4308921441 doi "https://doi.org/10.1016/j.molstruc.2022.134544" @default.
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