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. Y. 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 Ahamad (2014) 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 . - .

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Abstract

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
Subjects: Physical Sciences > Chemistry
Divisions: PG Campuses > Manasagangotri, Mysore > Chemistry
Depositing User: Kodandarama
Date Deposited: 09 Sep 2014 05:27
Last Modified: 29 Jul 2016 05:19
URI: http://eprints.uni-mysore.ac.in/id/eprint/17111

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