Synthesis, spectral, antifungal, in silico molecular docking, ADME and DFT studies of some 2-(2-hydrazineyl)thiazole derivatives: Computational and experimental perspective

A series of thiazole Schiff bases (4a-4q) is synthesized and evaluated for the antibiofilm potential against fungal species C. albicans. The compounds 4a, 4b, 4c, 4p and 4q showed significant antibiofilm activity. Compounds 4a, 4b and 4c showed antibiofilm activities at 100 & mu;g/mL concentrations, whereas 4p, and 4q showed activities around 50 & mu;g/mL concentrations. Microscope study also supports the antibiofilm activity of compounds 4a,4b,4c, 4p and 4q. Molecular mechanism of action of bioactive derivatives for antibiofilm activities was studied by analysing the expression levels of some genes involved in the biofilm formations via qPCR. The molecular docking simulations with CYP51 revealed these compounds interact via hydrophobic and Van der Waals binding. The MESP surfaces were plotted using DFT method which also supported the molecular docking interactions.The ADME profile of these compounds revealed favourable pharmacological characteristics.

Automated summary

A series of thiazole Schiff bases (4a-4q) were synthesized and tested for their antibiofilm potential against C. albicans. Compounds 4a, 4b, 4c, 4p, and 4q exhibited significant antibiofilm activity, with compounds 4a, 4b, and 4c showing activity at 100 µg/mL concentrations and compounds 4p and 4q showing activity at around 50 µg/mL concentrations. Microscope study supported the antibiofilm activity of these compounds. The molecular mechanism of action was investigated by analyzing gene expression levels related to biofilm formation, and molecular docking simulations revealed the interactions of these compounds with CYP51.