title: Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide.
abstract: Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide (MPET) are investigated. From conformational analysis the examination of the positions of a molecule taken and the energy changes is observed. The docking studies of the ligand MPET with target protein showed that this is a good molecule which docks well with target related to HMG-CoA. Hence MPET can be considered for developing into a potent anti-cholesterol drug. MEP assists in optimization of electrostatic interactions between the protein and the ligand. The MEP surface displays the molecular shape, size and electrostatic potential values. The optimized geometry of the compound was calculated from the DFT-B3LYP gradient calculations employing 6-31G (d, p) basis set and calculated vibrational frequencies are evaluated via comparison with experimental values.
authors.affiliation: Department of Physics, Misrimal Navajee Munoth Jain Engineering College, Thoraipakkam, Chennai 600 097, India. Electronic address: saravapj@gmail.com.
authors.forename: R R
authors.initials: RR
authors.lastname: Saravanan
authors.affiliation: Department of Physics, L.N. Govt. Arts College, Ponneri, Thiruvallur 601 001, India.
authors.forename: S
authors.initials: S
authors.lastname: Seshadri
authors.affiliation: Research & Development, St. Peter's University, Avadi, Chennai 600 054, India.
authors.forename: S
authors.initials: S
authors.lastname: Gunasekaran
authors.affiliation: Faculty of Chemistry, Department of Physical and Analytical Chemistry, University Oviedo, C/ Julian Claveria, 8, 33006 Oviedo, Asturias, Spain.
authors.forename: R
authors.initials: R
authors.lastname: Mendoza-Meroño
authors.affiliation: Faculty of Chemistry, Department of Physical and Analytical Chemistry, University Oviedo, C/ Julian Claveria, 8, 33006 Oviedo, Asturias, Spain.
authors.forename: S
authors.initials: S
authors.lastname: Garcia-Granda
mesh_terms: D000214:Acyl Coenzyme A / Q000737:chemistry; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D011789:Quantum Theory; D012663:Semicarbazides / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D000214:Acyl Coenzyme A; D012663:Semicarbazides; C008047:3-hydroxy-3-methylglutaryl-coenzyme A; C005151:thiosemicarbazide
keywords: Crystallography; Docking; FT-IR; FT-Raman; MPET