Synthesis, Biological Evaluation and Molecular Modeling Study of 3,4-Disubstituted 5-Mercapto-1,2,4-triazoles

摘要

Based on the outcome of computational docking to the active site of cytochrome P450 14α-demethylase (CYP51), diverse 3,4-disubstituted 5-mercapto-l,2,4-triazoles were prepared and screened for antioxidant and antifungal activities. The docking study of synthesized compounds showed promising binding affinity towards docked enzyme, sterol 14a-demethylase(CYP51) from trypanosome cruzi obtained from a RCSB protein data bank (PDB ID: 3KHM). The synthesized compounds were characterized by IR, ~1H NMR and Mass spectral data. Among the novel synthesized compounds IV-6, IV-1 and IV-2 showed maximum antifungal activity against A. niger and C. albicans organism when compared the standard fluconazole. For antioxidant activity, all the compounds showed moderate activity but compound IV-6 and IV-7 showed significant activity when compared to standard ascorbic acid.