Vibrational spectroscopic and molecular docking study of 4-Methylphenylquinoline-2-carboxylate.
FT-IR and FT-Raman spectra of 4-Methylphenylquinoline-2-carboxylate were recorded and analyzed. The structure of the molecule has been optimized and structural characteristics have been determined by density functional theory. The geometrical parameters (DFT) are in agreement with the XRD results. HOMO and LUMO and other chemical properties are reported. Nonlinear optical properties are also reported. A detailed molecular picture of the title compound and its interactions were obtained from NBO analysis. The negative (red and yellow) regions of the MEP are related to electrophilic reactivity and the positive (blue) regions to nucleophilic reactivity, as shown in the MEP plot and the carbonyl group and the phenyl rings are observed as electrophilic. PASS analysis predicts that the 4-Methylphenylquinoline-2-carboxylate might exhibit anti-diabetic activity. Molecular docking results suggest that the compound might exhibit inhibitory activity against GPb.
Department of Chemistry, Yuvaraja's College, Mysore, India.
E
E
Fazal
Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
C Yohannan
CY
Panicker
Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
Hema Tresa
HT
Varghese
Department of Spice and Flavour Science, CSIR-Central Food Technology Research Institute, Mysore, India.
S
S
Nagarajan
Department of Chemistry, Yuvaraja's College, Mysore, India.
B S
BS
Sudha
Department of Chemistry, Dr. H.S. Gour Central University, Sagar, M.P. 470003, India.
Javeed Ahamad
JA
War
Department of Chemistry, Dr. H.S. Gour Central University, Sagar, M.P. 470003, India.
S K
SK
Srivastava
Department of Chemistry, TKM College of Arts and Science, Kollam, Kerala, India.
B
B
Harikumar
Department of Physics, Christ College, Iringalakkuda, Thrissur, Kerala, India.
P L
PL
Anto
D002264:Carboxylic Acids / Q000737:chemistry*; D005583:Fourier Analysis; D007004:Hypoglycemic Agents / Q000737:chemistry*; D062105:Molecular Docking Simulation; D011789:Quantum Theory; D011804:Quinolines / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman
C000604662:4-methylphenylquinoline-2-carboxylate; D002264:Carboxylic Acids; D007004:Hypoglycemic Agents; D011804:Quinolines
DFT; FT-IR; FT-Raman; Hyperpolarizability; NBO; Quinoline