Objective: Synthesized a series of new thiourea (TU) derivatives, tested their antioxidant activity, and investigated their expected biological activity by theoretical study (computational methods). Methods: The derivatives were made using a one-pot reaction with two steps. Initially, succinyl chloride was mixed with KSCN to make succinyl isothiocyanate. Then, primary and secondary amines were used to make TU derivatives. The theoretical studies were done by Swiss ADME and molecular docking via Genetic Optimization of Linkage Docking (GOLD). Then evaluate antioxidant activity using the DPPH scavenging method. Results: FT-IR, 1H NMR, and 13C NMR spectroscopy show the verification of all the prepared derivatives. Compounds (II), (VIII), (III), and (V) are considered good antioxidant agents compared with L-ascorbic acid as a reference. The most active protein binding sites are on derivatives (IV), (VIII), (II), and (V), respectively. Theoretically, all derivatives have excellent docking scores and good ADME properties. Discussion: Because they have two TU moieties, synthesized derivatives have better docking scores than colchicine in the 1SA0 active site. They also have good ADME properties and antioxidant activity. Conclusions: All synthesized compounds are considered good antioxidant agents. Of all the synthesized compounds, (IV) has the best results compared to colchicine, can be thought of as an excellent antibacterial agent against Escherichia coli, and is an anti-breast cancer.
Complexes of Cr+3, Ni+2 and Cu+2 with the ligand 2-(p- nitrobenzoyl) thiobenzimidazol) (L) were prepared and characterized by FT-IR ,UV-Visible, TG analysis ,Atomic absorption spectroscopy , Molar conductivity and magnetic moments measurements .The general formula has been suggested for all the prepared complexes [Cr(L)2Cl2]Cl.4H2O, [Ni(L)2(H2O)2]Cl2.2H2O and [Cu(L)2(H2O)2]Cl2.2C2H5OH to be an octahedral geometry. A theoretical treatment of these compounds in gas phase was done using HyperChem.8.7 program. Semi –empirical PM3 method was performed to evaluate the ∆H° ƒ, ∆ Eb and ∆ET for all compounds, also vibration frequencies, electronic spectra and electrostatic potential HOMO and LUMO energies for the ligand was estimated to de
... Show More4-aminobenzenesulfonamide conjugates of ibuprofen (compound 10) and indomethacin (compound 11) have been designed and synthesized by the reaction of sulfanilamide (compound 7) with 2-(4-isobutylphenyl) propanoic acid (ibuprofen) and 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid (indomethacin) for the evaluation as potential anti-inflammatory agents with expected selectivity against COX-2 enzyme. In vivo acute anti-inflammatory activity of the synthesized final compounds (10 and 11) was evaluated in rats using egg-white induced edema model of inflammation in a dose equivalent to (10mg/Kg) of ibuprofen and (2mg/kg) of indomethacin. The tested compounds pr
... Show MoreThe new ligand [3,3’-(1,2-phenylenebis(azanediyl))bis(5,5-dimethylcyclohex-2-en-1-one)] (L) derived from 5,5-Dimethylcyclohexane-1,3-dione with 1,2-phenylenediamine was used to prepare a new chain of metal complexes of Mn(ii), Co(ii), Ni(ii), Cu(ii), Cd(ii) and Zn(ii) by inclusive formula [M(L)]Cl2. Characterized compounds on the basis of 1H, 13CNMR (for ligand (L)), FT-IR and U.V spectrum, melting point, molar conduct, %C, %H and %N, the percentage of the metal in complexes %M, Magnetic susceptibility, thermal studies (TGA), while its corrosion inhibition for (plain steel) in tap water is studied by weight loss. These measurements proved th
Azo-Schiff base compounds (L1 and L2) have been synthesized from the reaction of m-hydroxy benzoic acid with 1,5-dimethyl-3-[2-(5-methyl-1H-indol-3-yl)-ethylimino]-2-phenyl-2,3- dihydro-1H-pyrazol-4-ylamine and with 3-[2-(1H-indol-3-yl)-ethylimino]-1,5-dimethyl-2-phenyl- 2,3-dihydro-1H-pyrazol-4-ylamine. The free ligands and their complexes were characterized based on elemental analysis, determination of metal, molar conductivity, (1H, 13C) NMR, UV–vis, FT-IR, mass spectra and thermal analysis (TGA). The molar conductance data revealed that all the complexes are non-electrolytes. The study of complex formation via molar ratio in DMF solution has been investigated and results were consistent to those found in the solid complexes with a rat
... Show MoreSynthesis of new Fe+3, Co+2, Cu+2, Ru+3, and Rh+3 complexes of azo ligand; [5-((2-(3 H-1 indol-3-yl) ethyl) diazenyl) quinolin-8-ol], of 1:2 (M: L) and characterized through various techniques. The complexes exhibited octahedral geometries. Thermogravimetric (TGA and DSC) analysis is utilized to study the thermal properties of various compounds and reveal the presence of coordinated water molecules in the complexes. The multi-stage thermal decomposition mechanisms, where the thermal breakdown is ended by the formation of metal oxide as the final stable residue. The antioxidant activity of the ligand and its metal complexes was evaluated using the DPPH free radical scavenging assay and Gallic acid as a standard substance. Among the tested co
... Show MoreA new class of higher derivatives for harmonic univalent functions defined by a generalized fractional integral operator inside an open unit disk E is the aim of this paper.
Novel heterocyclic polyimide 5(a,b) have been synthesized based on polyacrylic backbone. The synthetic route start with nucleophilic substitution of 2-amino, or 4-amino, pyridine 1(a,b) to the polyacryloyl chloride afforded poly substituted amide 2(a,b). Another nucleophilic substitution were carried with adipoyl chloride to form polyimide chloride 3(a,b). Treatment of 3(a,b) with hydrazine hydrate afforded acid hydrazide polyimide 4(a,b), which upon cyclocondensation with carbon disulfide gave the target heterocyclic polyimide. The synthesized compounds were identified by spectroscopic methods: FT-IR, 1H-NMR and 13C-NMR.