title: Vibrational spectroscopic studies and molecular docking study of 2-[(E)-2-phenylethenyl]quinoline-5-carboxylic acid.
abstract: FT-IR and FT-Raman spectra of 2-[(E)-2-phenylethenyl]quinoline-5-carboxylic acid were recorded and obtained and analyzed. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The geometrical parameters (SDD) of the title compound are in agreement with that of similar derivatives. Stability of the molecule arising from the hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital analysis. From the natural and Mulliken charges, it can be concluded that electrophilic substitution of the quinoline scaffold is more preferred than nucleophilic substitution. From the MEP map it is evident that the negative regions are mainly localized over the carbonyl group and are possible sites for electrophilic attack. The title compound forms a stable complex with PknB as is evident from the binding affinity values and the molecular docking study suggests that the compound might exhibit inhibitory activity against PknB.
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, Palackeho 1/3, 61242 Brno, Czech Republic.
authors.forename: Joseph
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: Indian Institute of Information Technology and Management-Kerala, Technopark, Trivandrum, Kerala, India.
authors.forename: T K
authors.initials: TK
authors.lastname: Manojkumar
mesh_terms: D002264:Carboxylic Acids / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D011789:Quantum Theory; D011804:Quinolines / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D002264:Carboxylic Acids; D011804:Quinolines
keywords: DFT; FT-IR; FT-Raman; Molecular docking; Quinoline