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

Mary, Y. Sheena 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 Alsenoy, Christian Van and War, Javeed Ahmad (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. 547 - 559. ISSN 1873-3557

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Official URL: https://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 −9.0kcal/mol docking score and may be an effective P4502C9 inhibitor if further biological explorations are carried out.

Item Type: Article
Uncontrolled Keywords: Opipramol, SERS, Molecular docking, Piperazine
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Chemistry
Depositing User: MUL SWAPNA user
Date Deposited: 22 Oct 2019 09:20
Last Modified: 30 Oct 2019 07:00
URI: http://eprints.uni-mysore.ac.in/id/eprint/9417

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