Sci. Adv. Today 2 (2016) 25232  
  Research Article  
Synthesis, FT-IR, FT-Raman, NMR spectra and molecular docking study of 2-methoxyphenyl quinoline-2-carboxylate  
  Fazal Edakota, Shana Parveen Sb, C. Yohannan Panickerc, Subban Nagarajand and C.Van Alsenoye  
a Department of Studies in Chemistry, University of Mysore, Mysore-570 005, India
b Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India
c Departament of Physics, Fatima Mata National College, Kollam, Kerala, India
d Spice and Flavor Science Department, CSIR-Central Food Technological Research Institute, Mysore, India
e Department of Chemistry, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium

  The 2-methoxyphenyl quinoline-2-carboxylate was synthesized and FT-IR, FT-Raman and NMR spectra were recorded and analyzed. Optimized geometrical prameters and wavenumbers were calculated by using B3LYP/6-31G(d) (6D, 7F) basis set. The hyperconjugative interaction energy and electron densities of donor and acceptor bonds were analyzed using natural bond orbital analysis. The first and second order hyperpolarizability values were calculated. HOMO, LUMO and MEP analysis were reported. As can be seen from molecular electostatic potential map, the negative electrostatic potential regions are mainly localized over the oxygen atoms and are possible sites for electrophilic attack and the positive regions are localized over all the hydrogen atoms as possible sites for nucleophilic attack. HOMO is localized over the phenyl ring PhII, methoxy group, carboxylate group and nitrogen atom of quinoline ring where as LUMO is localized over the entire molecule, except phenyl ring PhII and the methoxy group. From the molecular docking results, the docked ligand title compound forms a stable complex with CDK inhibitors and gives a binding affinity value of -6.5 kcal/mol and the results suggest that the compound might exhibit inhibitory activity against CDK inhibitors.  
  Cite this article as:  
  Fazal Edakot, Shana Parveen S, C. Yohannan Panicker, Subban Nagarajan and C.Van Alsenoy, Synthesis, FT-IR, FT-Raman, NMR spectra and molecular docking study of 2-methoxyphenyl quinoline-2-carboxylate, Sci. Adv. Today 2 (2016) 25232.