title: Insilico molecular modeling, docking and spectroscopic [FT-IR/FT-Raman/UV/NMR] analysis of Chlorfenson using computational calculations.
abstract: In the present work, the recorded FT-IR/FT-Raman spectra of the Chlorfenson (4-Chorophenyl-4-chlorobenzenesulfonate) are analysed. The observed vibrational frequencies are assigned and the computational calculations are carried out by DFT (LSDA, B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results are investigated with the UV/NMR data. The fluctuation of structure of Chlorobenzenesulfonate due to the substitution of C6H4Cl is investigated. The vibrational sequence pattern of the molecule related to the substitutions is intensely analysed. Moreover, (13)C NMR and (1)H NMR chemical shifts are calculated by using the gage independent atomic orbital (GIAO) technique with HF/B3LYP/B3PW91 methods on same basis set. A study on the electronic properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, are performed by HF and DFT methods. The calculated energy of Kubo gap (HOMO and LUMO) ensures that the charge transfer occurs within the molecule. Besides frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) is executed. NLO properties and Mulliken charges of the Chlorfenson is also calculated and interpreted. Biological properties like the target receptor identification, and Identification of interacting residues, of this compound is identified and analysed by using SWISSMODEL, Castp, Hex and Pdb Sum. By using these properties, the mechanism of action of this compound on ATP Synthase of Tetranychus urticae is found and it is very much useful to develop efficient pesticides having less toxic to the environment.
authors.affiliation: Department of Physics, AVC College, Mayiladuthurai, Tamilnadu, India. ramalingam.physics@gmail.com
authors.forename: S
authors.initials: S
authors.lastname: Ramalingam
authors.forename: S
authors.initials: S
authors.lastname: Periandy
authors.forename: S
authors.initials: S
authors.lastname: Sugunakala
authors.forename: T
authors.initials: T
authors.lastname: Prabhu
authors.forename: M
authors.initials: M
authors.lastname: Bououdina
mesh_terms: D025181:ATP Synthetase Complexes / Q000737:chemistry / Q000378:metabolism; D001557:Benzenesulfonates / Q000737:chemistry* / Q000494:pharmacology; D020134:Catalytic Domain; D006244:Hardness; D009682:Magnetic Resonance Spectroscopy; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D017434:Protein Structure, Tertiary; D015203:Reproducibility of Results; D012997:Solvents / Q000737:chemistry; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D001557:Benzenesulfonates; D012997:Solvents; D025181:ATP Synthetase Complexes; C005285:ovex
keywords: ATP Synthase; Chlorfenson; FMO; Interacting residues; Kubo gap; Tetranychus urticae