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In the current study, structural optimization, electronic, vibrational properties and molecular docking simulation were investigated for two 1,4-disubstituted-1,2,3-triaozle derivatives (A and B). The theoretical spectroscopic analytical results of IR, NMR and UV-Vis were obtained using DFT methods, and the predicted results were compared to the experimental results reported in the literature. To forecast the highly electron-dense locations of the compounds, the molecular electrostatic surface potential, (MEP) was analyzed; and the quantum and chemical characteristics were computed. A thorough discussion of topological analysis using the reduced density gradient (RDG) was conducted. Moreover, to predict (in silico) the antiviral behavior of the reported heterocyclic compounds A and B, the crystal structures of the viral hepatitis C (6UE3 and 8DK6) were subjected to molecular docking simulation. The binding affinity between the heterocyclic ligands and the target proteins was investigated using molecular docking. The results showed that the triaozle derivatives have a good binding energy toward the virus target 8DK6 (-7.16 and -7.03 kcal/mol) for compound A and B, respectively. Herein, we introduce two triazole derivatives as potential anti-HCV. [ABSTRACT FROM AUTHOR]

In the current project, three pharmacophores; 1,2,3-triazole, furan and thiazolidin-4-one were combined in the same matrix via a multi-step reaction. The key starting materials 5-methyl-1-phenyl-1H-1,2,3-triazole-4-carbohydrazide derivatives 3a-d were synthesized via reaction of their corresponding esters 2a-d with hydrazine hydrate. A condensation reaction of compounds 3a-d with furfural afforded the intermediate compounds 4a-d that were cyclized with thioglycolic acid under reflux condition to obtain N-(2-(furan-2-yl)-4-oxothiazolidin-3-yl)-5-methyl-1-(phenyl)-1H-1,2,3-triazole-4-carboxamide derivatives 5a-d. All the synthesized compounds were characterized by FT-IR, ¹H-NMR, 13NMR and Mass spectroscopies. The final compounds 5a-d were screened for their in vitro antioxidant activity by using DPPH radical scavenging assay. [ABSTRACT FROM AUTHOR]

A series of new heterocyclic compounds containing 1,3-oxazepinering system wassynthesized by a cycloaddition reaction of Schiff bases with maleic and phthalic anhydrides. Additionally, two new compounds containing 1,2,3-triazole ring system and the bioactive benzene sulfonic acid moiety were designed and synthesized via 1,3-dipolarcycloaddition reaction of 4-azidobenzene sulfonic acid with propiolic acid andacetylacetone. The structure of all the target compounds was confirmed by FT-IT, 1H-NMR, 13C-NMR and mass spectroscopies. Furthermore, the antioxidant activity studyshowed that all the target compounds have a promising antioxidant activity against DPPH. [ABSTRACT FROM AUTHOR]

In this present work, a series of new 1-(substituted-phenyl)-1H-1,2,3-triazolyl-4-carboxylic acid derivatives was synthesized via copper (I) catalyzed azide-alkyne cycloaddition reaction. Since these synthesized 1,2,3-triazole compounds containing a carboxyl functional group, it was exploited for the combination of 1,2,3-triazole ring with 1,3,4-oxadiazole ring system in one molecule. Thus, the synthesized 1,2,3-triazoles were the key starting materials to synthesize the target compounds via a condensation reaction with semicarbazide hydrochloride in the presence of POCl3. Furthermore, the thermal behavior of all newly heterocyclic compounds was also studied by TGA and DTG techniques. [ABSTRACT FROM AUTHOR]

In the current study, a new series of 1,2,3-triazole derivatives was synthesized via copper (I) catalyzed azide-alkyne cycloaddition reaction using a series of synthesised p-substituted phenyl azides and propiolic acid. In addition, a new series of heterocyclic compounds containing 1,2,3-triazole and 1,3,4-thiadiazole ring combined in one molecule was synthesised via a condensation reaction of the synthesised 1,2,3-triazole derivatives and thiosemicarbazide in the presence of POCl3. Furthermore, the thermal behavior of these newly synthesised compounds was studied by TGA and DTG techniques. [ABSTRACT FROM AUTHOR]