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

Publication date: 15 November 2019Source: Journal of Molecular Structure, Volume 1196Author(s): Ibrahim A.I. Ali, Sahar S.A. El-Sakka, Mohamed H.A. Soliman, Omayma E.A. MohamedAbstractThe 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, whic...
Source: Journal of Molecular Structure - Category: Molecular Biology Source Type: research