Structural, spectroscopic and molecular docking studies on 2-amino-3-chloro-5-trifluoromethyl pyridine: A potential bioactive agent.
Spectrochim Acta A Mol Biomol Spectrosc, 2017/3/15;175:51-60.
Mohamed Asath R[1], Premkumar R[1], Mathavan T[1], Milton Franklin Benial A[2]
Affiliations
PMID: 28012392DOI: 10.1016/j.saa.2016.11.037
Impact factor: 4.831
Abstract
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.
Keywords: Anti-tumor activity; Bio-activity; Density functional theory; Molecular docking; Natural bond orbital; Ultraviolet-visible; Vibrational spectroscopy
MeSH terms
Ligands; Molecular Conformation; Molecular Docking Simulation; Pyridines; Spectrophotometry, Ultraviolet; Spectrum Analysis, Raman; Static Electricity; Thermodynamics; Vibration
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