41874-24-2Relevant academic research and scientific papers
In silico, In Vitro and docking applications for some novel complexes derived from new quinoline derivatives
Ali, Ibrahim A.I.,El-Sakka, Sahar S.A.,Soliman, Mohamed H.A.,Mohamed, Omayma E.A.
, p. 8 - 32 (2019)
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.
Design, synthesis and evaluation of a new calix[4]arene based molecular receptor for multiple ion selectivity
Chawla, Har Mohindra,Gupta, Tanu
, p. 49 - 56 (2015/04/22)
The hydrophobic and conformational motifs of calix[4]arene stereostructure and plausible binding characteristics of heterocyclic 2-oxo-1,2-dihydroquinoline-4-carbohydrazide have been deployed for the design and synthesis of a new molecular receptor, 4 for multi-ion recognition. The target molecule was synthesized through the condensation of 3 with 2-oxo-1,2-dihydroquinoline-4-carbohydrazide (6) in refluxing ethanol. It has been determined that 4 exhibits an exclusive color change from colorless to yellow as well as a 5.5 fold increase in the fluorescence intensity upon interaction with fluoride due to formation of multiple hydrogen bonds. Consequent to fluoride induced deprotonation, 4 displays a dual selectivity for Cu2+ and Ni2+ ions from amongst plethora of investigated cations.
Construction and functionalization of fused pyridine ring leading to novel compounds as potential antitubercular agents
Dulla, Balakrishna,Wan, Baojie,Franzblau, Scott G.,Kapavarapu, Ravikumar,Reiser, Oliver,Iqbal, Javed,Pal, Manojit
supporting information; experimental part, p. 4629 - 4635 (2012/07/31)
A series of fused and functionalized pyridine derivatives were designed, synthesized and tested for their potential antitubercular properties. All these novel compounds were prepared by using multistep methods involving the construction of pyridine ring as a key synthetic step. Some of these compounds were found to be interesting when tested for their antitubercular properties in vitro and one of them appeared as an attractive and potential antitubercular agent.
