Vibrational spectra, HOMO, LUMO, NBO, MEP analysis and molecular docking study of 2,2-diphenyl-4-(piperidin-1-yl)butanamide

Mary, Y. S. and Varghese, H. T. and Panicker, C. Y. and Girisha, M. and Sagar, B. K. and Yathirajan, H. S. and Al-Saadi, A. A. and Van Alsenoy, C. (2015) Vibrational spectra, HOMO, LUMO, NBO, MEP analysis and molecular docking study of 2,2-diphenyl-4-(piperidin-1-yl)butanamide. Spectrochimica Acta Part A-Molecular And Biomolecular Spectroscopy, 150. pp. 543-556. ISSN 1386-1425

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The Fourier-Transform Infrared and Fourier-Transform Raman spectra of 2,2-dipheny1-4-(piperidin-1-yl) butanamide were recorded in the region 4000-400 cm(-1) and 4000-0 cm(-1). The vibrational wavenumbers are computed using HF and DFT methods. The complete vibrational assignments were performed on the basis of potential energy distribution using GAR2PED program. The geometrical parameters of the title compound are in agreement with the XRD data. From the MEP study, the negative electrostatic potential regions are mainly localized of carbonyl group and are possible sites for electrophilic attack and the positive regions are localized all the rings, indicating possible sites for nucleophilic attack. Stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using natural bond orbital analysis. The calculated HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. PASS analysis of the title compound predicts among other activities, antidyskinetic activity. Molecular docking results draw us to the conclusion that the compound might exhibit inhibitory activity against adenosine A2A and may act as antidyskinetic agent. (C) 2015 Elsevier B.V. All rights reserved.

Item Type: Article
Uncontrolled Keywords: DFT; Piperidine; FT-IR; FT-Raman; Molecular docking
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Chemistry
Depositing User: Users 19 not found.
Date Deposited: 29 May 2019 09:47
Last Modified: 17 Sep 2019 10:19

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