title: Spectroscopic investigation (FT-IR, FT-Raman and SERS), vibrational assignments, HOMO-LUMO analysis and molecular docking study of Opipramol.
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.
authors.affiliation: Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
authors.forename: Y Sheena
authors.initials: YS
authors.lastname: Mary
authors.affiliation: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
authors.forename: C Yohannan
authors.initials: CY
authors.lastname: Panicker
authors.affiliation: Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India.
authors.forename: C N
authors.initials: CN
authors.lastname: Kavitha
authors.affiliation: Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India.
authors.forename: H S
authors.initials: HS
authors.lastname: Yathirajan
authors.affiliation: R. L. Fine Chem., Bangalore 560 064, India.
authors.forename: M S
authors.initials: MS
authors.lastname: Siddegowda
authors.affiliation: Department of Chemistry, CICECO and TEMA-NRD, University of Aveiro, 3810-193 Aveiro, Portugal.
authors.forename: Sandra M A
authors.initials: SM
authors.lastname: Cruz
authors.affiliation: Department of Chemistry, CICECO and TEMA-NRD, University of Aveiro, 3810-193 Aveiro, Portugal.
authors.forename: Helena I S
authors.initials: HI
authors.lastname: Nogueira
authors.affiliation: Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia.
authors.forename: Abdulaziz A
authors.initials: AA
authors.lastname: Al-Saadi
authors.affiliation: University of Antwerp, Chemistry Department, Universiteitsplein 1, B2610 Antwerp, Belgium.
authors.forename: Christian
authors.initials: C
authors.lastname: Van Alsenoy
authors.affiliation: INSPIRE Fellow, Department of Chemistry, Dr. H.S. Gour Central University, Sagar, M.P. 470003, India.
authors.forename: Javeed Ahmad
authors.initials: JA
authors.lastname: War
mesh_terms: D020134:Catalytic Domain; D003577:Cytochrome P-450 Enzyme System / Q000737:chemistry / Q000378:metabolism; D006860:Hydrogen Bonding; D008024:Ligands; D062105:Molecular Docking Simulation; D009888:Opipramol / Q000737:chemistry*; D011487:Protein Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013057:Spectrum Analysis; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D014732:Vibration; D014961:X-Ray Diffraction
chemical_list: D008024:Ligands; D003577:Cytochrome P-450 Enzyme System; D009888:Opipramol
keywords: Molecular docking; Opipramol; Piperazine; SERS