2-hydrazinobenzothiazole based derivatives: Synthesis, characterization, antifungal, DNA binding and molecular modelling approaches

In this study, eleven new 2-hydrazinobenzothizole derivatives (Z1–Z11) were synthesized by condensation reaction. The molecular structure of the derivatives was confirmed using FT-IR, NMR, and mass spectrometry. The heterocyclic derivatives (Z1–Z11) were tested for their in vitro antifungal activity against the fungus strains C. albicans, C. glabrata, and C. tropicalis. The outcomes showed that heterocyclic analog Z5, with a MIC value of 450 μM, demonstrates noteworthy activity against strain C. tropicalis, while Z7 displays antifungal activity against C. tropicalis, with MIC values of 480 μM. When compared to the common medication fluconazole. Ct-DNA binding studies of both lead compounds were carried out using UV-visible, fluorescence, and cyclic voltammetry (CV) studies. Results from the binding study depicted that the compound demonstrated a groove mode of binding. Furthermore, an MD simulation was conducted at a time scale of 100 ns for the 5FSA protein-ligand complex. According to the ligand-protein complex MMGBSA data, stable interactions were observed for up to 100 ns.