Your browser doesn't support javascript.
loading
Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)-pyrimidine-5-carbonitrile, a potential chemotherapeutic agent.
Alzoman, Nourah Z; Mary, Y Sheena; Panicker, C Yohannan; Al-Swaidan, Ibrahim A; El-Emam, Ali A; Al-Deeb, Omar A; Al-Saadi, Abdulaziz A; Van Alsenoy, Christian; War, Javeed Ahmad.
Afiliación
  • Alzoman NZ; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
  • Mary YS; Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
  • Panicker CY; Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
  • Al-Swaidan IA; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
  • El-Emam AA; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
  • Al-Deeb OA; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
  • Al-Saadi AA; Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia.
  • Van Alsenoy C; Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium.
  • War JA; Department of Chemistry, Dr. H.S. Gour Central University, Sagar, M.P., India.
Spectrochim Acta A Mol Biomol Spectrosc ; 139: 413-24, 2015 Mar 15.
Article en En | MEDLINE | ID: mdl-25576938
Vibrational spectral analysis of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)-pyrimidine-5-carbonitrile was carried out using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry and vibrational wave numbers have been computed using density functional B3LYP method with 6-311++G(d,p)(5D,7F) as basis set. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using NBO analysis. The nonlinear optical behavior of the title compound is also theoretically predicted. From the MEP, it is evident that the negative charge covers the C≡N group and the positive region is over the phenyl and the pyrimidine rings. From the potential energy scan it is clear that the lone pairs of the sulfur atom prefer to point away from the pyrimidine ring and the C≡N group resulting with two possible minimum conformations at the N4C8S1C25 angle equal nearly 0° or 150°. Molecular docking results suggest that the compound might exhibit inhibitory activity against GPb and may act as potential anti-diabetic compound.
Asunto(s)
Palabras clave
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Pirimidinas / Espectrometría Raman / Vibración / Electrones / Electricidad Estática / Simulación del Acoplamiento Molecular / Antineoplásicos Tipo de estudio: Prognostic_studies Idioma: En Revista: Spectrochim Acta A Mol Biomol Spectrosc Asunto de la revista: BIOLOGIA MOLECULAR Año: 2015 Tipo del documento: Article País de afiliación: Arabia Saudita Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Pirimidinas / Espectrometría Raman / Vibración / Electrones / Electricidad Estática / Simulación del Acoplamiento Molecular / Antineoplásicos Tipo de estudio: Prognostic_studies Idioma: En Revista: Spectrochim Acta A Mol Biomol Spectrosc Asunto de la revista: BIOLOGIA MOLECULAR Año: 2015 Tipo del documento: Article País de afiliación: Arabia Saudita Pais de publicación: Reino Unido