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Vibrational spectroscopic and molecular docking study of (2E)-N-(4-chloro-2-oxo-1,2-dihydroquinolin-3-yl)-3-phenylprop-2-enamide.
Ulahannan, Rajeev T; Panicker, C Yohannan; Varghese, Hema Tresa; Musiol, Robert; Jampilek, Josef; Van Alsenoy, Christian; War, Javeed Ahmad; Al-Saadi, Abdulaziz A.
Afiliación
  • Ulahannan RT; Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India.
  • Panicker CY; Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
  • Varghese HT; Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
  • Musiol R; Institute of Chemistry, University of Silesia, Szkolna 9, 40007 Katowice, Poland.
  • Jampilek J; Department of Chemical Drugs, Faculty of Pharmacy, University of Veterinary and Pharmaceutical Sciences Brno, Palackeho 1/3, 61242 Brno, Czech Republic.
  • Van Alsenoy C; University of Antwerp, Chemistry Department, Universiteitsplein 1, B2610 Antwerp, Belgium.
  • War JA; Department of Chemistry, Dr. H.S.Gour Central University, Sagar, M.P. 470003, India.
  • Al-Saadi AA; Department of Chemistry, King Fahd University for Petroleum and Minerals, Dhahran 31261, Saudi Arabia.
Spectrochim Acta A Mol Biomol Spectrosc ; 151: 335-49, 2015.
Article en En | MEDLINE | ID: mdl-26143326
FT-IR and FT-Raman spectra of (2E)-N-(4-chloro-2-oxo-1,2-dihydroquinolin-3-yl)-3-phenylprop-2-enamide were recorded and analyzed experimentally and theoretically. The synthesis, (1)H NMR and PES scan results are also discussed. Nonlinear optical behavior of the examined molecule was investigated by the determination of first hyperpolarizability. The calculated HOMO and LUMO energies show the chemical activity of the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. From the MEP it is evident that the negative charge covers the carbonyl group and the positive region is over the NH group. The calculated geometrical parameters (SDD) are in agreement with that of similar derivatives. Molecular docking simulations against targets from Mycobacterium tuberculosis are reported and the results suggest that the compound might exhibit inhibitory activity against PknB.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Teoría Cuántica / Quinolinas / Vibración / Proteínas Serina-Treonina Quinasas / Simulación del Acoplamiento Molecular / Amidas Idioma: En Revista: Spectrochim Acta A Mol Biomol Spectrosc Asunto de la revista: BIOLOGIA MOLECULAR Año: 2015 Tipo del documento: Article País de afiliación: India Pais de publicación: Reino Unido
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Teoría Cuántica / Quinolinas / Vibración / Proteínas Serina-Treonina Quinasas / Simulación del Acoplamiento Molecular / Amidas Idioma: En Revista: Spectrochim Acta A Mol Biomol Spectrosc Asunto de la revista: BIOLOGIA MOLECULAR Año: 2015 Tipo del documento: Article País de afiliación: India Pais de publicación: Reino Unido