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Structural, spectroscopic and molecular docking studies on 2-amino-3-chloro-5-trifluoromethyl pyridine: A potential bioactive agent.
Mohamed Asath, R; Premkumar, R; Mathavan, T; Milton Franklin Benial, A.
Afiliación
  • Mohamed Asath R; PG & Research Department of Physics, N.M.S.S.V.N. College, Madurai 625 019, Tamilnadu, India.
  • Premkumar R; PG & Research Department of Physics, N.M.S.S.V.N. College, Madurai 625 019, Tamilnadu, India.
  • Mathavan T; PG & Research Department of Physics, N.M.S.S.V.N. College, Madurai 625 019, Tamilnadu, India.
  • Milton Franklin Benial A; PG & Research Department of Physics, N.M.S.S.V.N. College, Madurai 625 019, Tamilnadu, India. Electronic address: miltonfranklin@yahoo.com.
Article en En | MEDLINE | ID: mdl-28012392
The most stable, optimized structure of the 2-amino-3-chloro-5-trifluoromethyl pyridine (ACTP) molecule was predicted by the density functional theory calculations using the B3LYP method with cc-pVQZ basis set. Antitumor activity of the ACTP molecule was evaluated by molecular docking analysis. The structural parameters and vibrational wavenumbers were calculated for the optimized molecular structure. The experimental and theoretical vibrational wavenumbers were assigned and compared. Ultraviolet-visible spectrum was simulated and validated experimentally. The molecular electrostatic potential surface was simulated. Frontier molecular orbitals and related molecular properties were computed and further density of states spectrum was simulated. The natural bond orbital analysis was also performed to confirm the bioactivity of the ACTP molecule. The molecular docking analysis reveals the better inhibitory nature of the ACTP molecule against the colony-stimulating factor 1 (CSF1) gene which causes tenosynovial giant-cell tumor. Hence, the ACTP molecule can act as a potential inhibitor against tenosynovial giant-cell tumor.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Piridinas / Simulación del Acoplamiento Molecular Tipo de estudio: Prognostic_studies Idioma: En Revista: Spectrochim Acta A Mol Biomol Spectrosc Asunto de la revista: BIOLOGIA MOLECULAR Año: 2017 Tipo del documento: Article País de afiliación: India Pais de publicación: Reino Unido

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Piridinas / Simulación del Acoplamiento Molecular Tipo de estudio: Prognostic_studies Idioma: En Revista: Spectrochim Acta A Mol Biomol Spectrosc Asunto de la revista: BIOLOGIA MOLECULAR Año: 2017 Tipo del documento: Article País de afiliación: India Pais de publicación: Reino Unido