Spectroscopic investigation (FT-IR, FT-Raman and SERS), vibrational assignments, HOMO–LUMO analysis and molecular docking study of Opipramol

Sheena Mary, Y. and Panicker, C. Yohannan and Kavitha, C. N. and Yathirajan, H. S. and Siddegowda, M. S. and Cruz, Sandra M. A. and Nogueira, Helena I. S. and Al-Saadi, Abdulaziz A. and Van Alsenoy, Christian and War, Javeed Ahamad (2015) Spectroscopic investigation (FT-IR, FT-Raman and SERS), vibrational assignments, HOMO–LUMO analysis and molecular docking study of Opipramol. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 137. pp. 547-559. ISSN 1386-1425

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Official URL: http://dx.doi.org/10.1016/j.saa.2014.08.106

Abstract

FT-IR and FT-Raman spectra of Opipramol were recorded and analyzed. SERS spectrum was recorded in silver colloid. The vibrational wave numbers were computed using DFT quantum chemical calculations. The data obtained from wave number calculations are used to assign vibrational bands obtained in infrared and Raman spectra as well as in SERS of the studied molecule. Potential energy distribution was done using GAR2PED program. The geometrical parameters (DFT) of the title compound are in agreement with the XRD results. The presence of CH2 stretching modes in the SERS spectrum indicates the close of piperazine ring with the metal surface and the interaction of the silver surface with this moiety. NBO analysis, HOMO–LUMO, first hyperpolarizability and molecular electrostatic potential results are also reported. The inhibitor Opipramol forms a stable complex with P4502C9 as is evident from the ligand–receptor interactions and a −9.0 kcal/mol docking score and may be an effective P4502C9 inhibitor if further biological explorations are carried out.

Item Type: Article
Additional Information: Unmapped bibliographic data: PY - 2015/2/25/ [EPrints field already has value set] JO - Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [Field not mapped to EPrints]
Uncontrolled Keywords: Opipramol, SERS, Molecular docking, Piperazine
Subjects: Physical Sciences > Chemistry
Divisions: PG Campuses > Manasagangotri, Mysore > Chemistry
Depositing User: Praveen Kumari B.L
Date Deposited: 23 May 2015 07:31
Last Modified: 30 Nov 2015 05:52
URI: http://eprints.uni-mysore.ac.in/id/eprint/17970

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