title: Molecular structure, FT-IR, FT-Raman, NBO, HOMO and LUMO, MEP, NLO and molecular docking study of 2-[(E)-2-(2-bromophenyl)ethenyl]quinoline-6-carboxylic acid.
abstract: The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 2-[(E)-2-(2-bromophenyl)ethenyl]quinoline-6-carboxylic acid have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of the normal modes of vibrations was done using GAR2PED program. (1)H NMR chemical shifts calculations were carried out by using B3LYP functional with SDD basis set. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. MEP was performed by the DFT method and the predicted infrared intensities and Raman activities have also been reported. The calculated geometrical parameters are in agreement with that of similar derivatives. The title compound forms a stable complex with PknB as is evident from the binding affinity values and the molecular docking results suggest that the compound might exhibit inhibitory activity against PknB and this may result in development of new anti-tuberculostic agents.
authors.affiliation: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India.
authors.forename: Rajeev T
authors.initials: RT
authors.lastname: Ulahannan
authors.affiliation: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
authors.forename: C Yohannan
authors.initials: CY
authors.lastname: Panicker
authors.affiliation: Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
authors.forename: Hema Tresa
authors.initials: HT
authors.lastname: Varghese
authors.affiliation: Institute of Chemistry, University of Silesia, Szkolna 9, 40007 Katowice, Poland.
authors.forename: Robert
authors.initials: R
authors.lastname: Musiol
authors.affiliation: Department of Chemical Drugs, Faculty of Pharmacy, University of Veterinary and Pharmaceutical Sciences Brno, Palackeho 1/3, 61242 Brno, Czech Republic.
authors.forename: Josef
authors.initials: J
authors.lastname: Jampilek
authors.affiliation: University of Antwerp, Chemistry Department, Universiteitsplein 1, B2610 Antwerp, Belgium.
authors.forename: Christian
authors.initials: C
authors.lastname: Van Alsenoy
authors.affiliation: Department of Chemistry, Dr. H.S. Gour Central University, Sagar, M.P. 470003, India.
authors.forename: Javeed Ahmad
authors.initials: JA
authors.lastname: War
authors.affiliation: Department of Chemistry, Dr. H.S. Gour Central University, Sagar, M.P. 470003, India.
authors.forename: S K
authors.initials: SK
authors.lastname: Srivastava
mesh_terms: D002264:Carboxylic Acids / Q000737:chemistry*; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D011789:Quantum Theory; D011804:Quinolines / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D055672:Static Electricity
chemical_list: C000610486:2-((E)-2-(2-bromophenyl)ethenyl)quinoline-6-carboxylic acid; D002264:Carboxylic Acids; D011804:Quinolines
keywords: DFT; FT-IR; FT-Raman; MEP; Molecular docking; Quinoline