Structural, spectroscopic and molecular docking studies on 2-amino-3-chloro-5-trifluoromethyl pyridine: A potential bioactive agent.
Spectrochim Acta A Mol Biomol Spectrosc
; 175: 51-60, 2017 Mar 15.
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.
Palabras clave
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