Structural elucidation spectroscopic investigations antioxidant studies calf thymus dnainteractions and molecular docking analysis of some novel chloroquinoline derivatives

Abstract

The thesis comprises of the synthesis spectroscopic studies FT-IR NMR and GCMS three dimensional structural elucidation using SXRD Pharmacological properties antioxidant DNA binding and molecular docking studies of four chloroquinoline compounds Computational DFT studies were performed using Gaussian 03 software for theoretical analysis of the optimized molecular geometry vibrational assignments and chemical shifts of the synthesized chloroquinoline compounds The details of the work presented in this thesis have been divided into nine chapters as follows Chapter 1 gives a short introduction on spectral studies FT IR NMR and GCMS 3D structural elucidation using X ray crystallography DFT methods to reproduce experimental values of FT IR NMR and molecular structure Pharmacological evaluation antioxidant DNA binding and Molecular docking studies were also discussed Chapter 2 explains the medicinal and pharmaceutical importance of quinoline compound and the synthesis of following four novel chloroquinoline derivatives 1 2 chloro 4 phenylquinolin 3 yl ethanone CPQE and#61472;1 2 6 dichloro 4 phenylquinolin 3yl ethanone DCPQEChapter 3 discusses about the experimental and computational (DFT) spectroscopic investigations (FT-IR and NMR) of the synthesized four chloroquinoline derivatives. Comparison of experimental vibrational assignments of all chloroquinoline compounds with the theoretical results newlineobtained from DFT studies were carried out along with the calculated potential energy distributions based on the vibrational assignments using VEDA 4 program. The experimental NMR (1H and 13C) chemical shifts of the synthesized compounds and theoretically obtained chemical shifts by GIAO method (DFT) were compared. newline newline newline