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

Abstract

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 µg/mL concentrations, whereas 4p, and 4q showed activities around 50 µg/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.