resumo
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. (C) 2014 Elsevier B.V. All rights reserved.
palavras-chave
SURFACE-ENHANCED RAMAN; QUANTUM-CHEMICAL CALCULATIONS; AB-INITIO; PIPERAZINE; SPECTRA; SCATTERING; DERIVATIVES; SILVER; ACID; SALICYLATE
categoria
Spectroscopy
autores
Mary, YS; Panicker, CY; Kavitha, CN; Yathirajan, HS; Siddegowda, MS; Cruz, SMA; Nogueira, HIS; Al-Saadi, AA; Van Alsenoy, C; War, JA
nossos autores
Helena Isabel Seguro Nogueira
Professor Auxiliar com Agregação
Sandra Maria Alves da Cruz
Estudante de doutoramentoagradecimentos
One of the authors Javeed would like to thank DST, New Delhi, for a INSPIRE fellowship (IF120399). A.A. Al-Saadi thanks King Fahd University for Petroleum and Minerals (KFUPM) for providing the computing facility to support this work. The authors are thankful to University of Antwerp for access to the university's CalcUA supercomputer cluster.