Molecular structure spectroscopic and in silico studies of biologically active quinoline and chalcone compounds

Abstract

Heterocyclic compounds have one or more hetero atoms and form a cyclic structure. Heterocycles with five or six membered rings are mostly composed of nitrogen, oxygen, sulfur and many of them are biologically naturally occurring compounds. Heterocyclic derivatives play an important role in the drug industry, non-linear optical materials, catalysts, photo-emissive and other applications. Some of the aromatic heterocyclic compounds are thiophene, furan, indole, quinoline, imidazole, pyrazole, pyrimidine, etc. newlineThe current research work is based on the synthesis and characterization of seven carboxylic acid derivatives of Quinoline and Chalcone. newlineA Single Crystal X-ray Diffraction (SCXD) technique is used to determine the three-dimensional crystal structure of the synthesized compound. Using this method, important parameters like bond angle, bond length, torsion angle, dihedral angle, and hydrogen bond geometry are obtained. Structure confirmation was accomplished using 13C NMR, 1H NMR, FT-IR and UV-Visible spectroscopy. UV-Visible is used to determine the bandgap of drugs. The anti-inflammatory and antidiabetic studies were done with the protein denaturation technique using the egg albumin method and the and#945;-amylase method. The inhibition percentage of the compounds has been studied. Computational methods like DFT and docking were also used to find the electronic structure and the interaction of the atoms. newline