title: Structural, spectroscopic and molecular docking studies on 2-amino-3-chloro-5-trifluoromethyl pyridine: A potential bioactive agent.
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.
authors.affiliation: PG & Research Department of Physics, N.M.S.S.V.N. College, Madurai 625 019, Tamilnadu, India.
authors.forename: R
authors.initials: R
authors.lastname: Mohamed Asath
authors.affiliation: PG & Research Department of Physics, N.M.S.S.V.N. College, Madurai 625 019, Tamilnadu, India.
authors.forename: R
authors.initials: R
authors.lastname: Premkumar
authors.affiliation: PG & Research Department of Physics, N.M.S.S.V.N. College, Madurai 625 019, Tamilnadu, India.
authors.forename: T
authors.initials: T
authors.lastname: Mathavan
authors.affiliation: PG & Research Department of Physics, N.M.S.S.V.N. College, Madurai 625 019, Tamilnadu, India. Electronic address: miltonfranklin@yahoo.com.
authors.forename: A
authors.initials: A
authors.lastname: Milton Franklin Benial
mesh_terms: D008024:Ligands; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D011725:Pyridines / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D008024:Ligands; D011725:Pyridines; C407065:trifluoromethylpyridine
keywords: Anti-tumor activity; Bio-activity; Density functional theory; Molecular docking; Natural bond orbital; Ultraviolet-visible; Vibrational spectroscopy