Docking Applications For Some Novel Complexes Derived From Quinoline Derivatives

Abstract

The newquinoline derivatives: 2-oxo-1,2-dihydroquinoline-4-carbohydrazide (1),2-(allyloxy)quinoline-4-carbohydrizde (2), 1-allyl-2-oxo-1,2-dihydroquinoline-4-carbohydrazid (3) and 2-(allyl-thio)quinoline-4-carbohydrazide (4)and their Cu(II), Ni(II) and Co(II) complexes were synthesized and characterized by using elemental analysis (CHNM%), FTIR, UV/Vis, 1HNMR, 13CNMRspectra, DTA, TGA, magnetic susceptibility and the conductivity of 0.001 M in DMSO. The FTIRspectra of the synthesized ligands and their complexes were giving the characteristic stretching vibration bands. The weight losswhich appeared in the TG analysis indicates that, there are different types of water molecules in the formed complexes. The theoretical calculations which carried out using different computer programs permit proposing an optimized geometry for the formed complexes. The molecular modeling for the free ligands and their complexes were evaluated and discussed. Docking of the synthesized compounds with HepG2-code:5EQG protein, as liver carcinoma cell, gave promising inhibition in Silico level.The antimicrobial activity of the target compounds with E. Coli, B. Subtils and Asp. Niger,in Vitro level, gave promising result. The interaction of the compounds with the microorganisms was tested in Silico level. E. Coli was used as an example for the target microorganism. The protein which used for docking process was 5C9T.