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Abstract Literature revealed the promising role of 1,2,4-triazoles and their fused derivatives as potential antimicrobial, antiviral, and cytotoxic agents In the present investigation, new series of (E)-2-(3-((E)-substituted-benzylideneamino)-1H-1,2,4-triazol-5-ylthio)-N’-(4-fluorobenzylidene) acetohydrazide, (E)-5-((5-(alkyl/arylthio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methylthio)-N-(4-fluorobenzylidene)-1H-1,2,4-triazol-3-amine, 2-((5-(alkyl/aryllthio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methylthio)-5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine, 2-(5,7-Disubstituted-1,2,4]triazolo[1,5-a]pyrimidin-2-ylthio)-1-(-substituted-piperazin-1-yl)ethanones,2-(7-Chloro-6-(4-phenylpiperazine-1-carbonyl)-1,2,4-triazolo[1,5-a]pyrimidin-2-ylthio)-1-(4-phenylpiperazin-1-yl) ethanones and 7-(2-Oxo-2-(4-phenylpiperazin-1-yl)ethylthio)-2-phenyl-2-substituted-2H-pyrazolo[4,3-e] 1,2,4-triazolo[1,5-a]pyrimidin-3(5H)-one systems were prepared in order to obtain the target compounds, different chemical pathways were adopted. Thirty three novel compounds that are not mentioned in the available literature were synthesized. The formation and purity of the newly synthesized compounds were checked by TLC, and their structures were elucidated through elemental microanalyses, IR, 1H-NMR and mass spectroscopy. All the thirty three compounds were screened as antimicrobial. Twenty two compounds were screened as antitumor and antiviral. Compound (70a) showed the highest antiviral activity. Molecular modeling studies were used to assess the complementarity of the tested compounds within the binding pocket of the cytochrome P450 as inhibitors in comparison with the antifungal Fluconazole to evaluate their recognition profiles at the CYP51 binding-pocket. |