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In silico, In Vitro and docking applications for some novel complexes derived from new quinoline derivatives

2019; Elsevier BV; Volume: 1196; Linguagem: Inglês

10.1016/j.molstruc.2019.06.053

1872-8014

Imran Ali, Sahar S. El-Sakka, Mohamed H. A. Soliman, Omayma El-Sayed Abdel-Basset Mohamed,

Synthesis and Characterization of Heterocyclic Compounds

The new quinoline 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, 1H NMR, 13C NMR spectra, DTA, TGA, magnetic susceptibility and the conductivity of 0.001 M in DMSO. The obtained results revealed the formation of the Cu(II) complexes in the square planar form, meanwhile Ni(II) and Co(II) complexes as octahedral structure. The FTIR spectra of the synthesized ligands and their complexes were giving the characteristic stretching vibration bands. The weight loss which appeared in the TG analysis indicates that there are different types of water molecules in the formed complexes. The theoretical calculations which are 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. The energy of the HOMO and LUMO was calculated and discussed. The most stable structure of the synthesized compounds was suggested and its energy was evaluated. The most benefit properties, which play a very important role in drug synthesis with reference to the surface properties of the compounds, were evaluated and discussed. The application of the DFT on the target compounds, gave dipole value around 1.73 D. This result turns out well with the requirement properties of the new drug. Docking the synthesized compounds with HepG2-code: 5EQG protein; e.g. liver carcinoma cell, gave a 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 used for docking process was 5C9T.