Interaction of a new triazole compound with Serum albumins and Proteolytic enzyme Bromelain by Steady state fluorescence and Molecular docking techniques

Abstract

Study of interaction of small molecules with serum albumins is very much essential in the perspective of pharmaceutical and food chemistry. Triazoles are nitrogen containing heterocyclic organic compounds and can show binding interaction with the amino acid residues of proteins via mainly H-bonding using the nitrogen atoms. Here we have synthesized a triazole based organic compound tert-butyl(6-oxo-6-(((1-(2-oxo-2H-chromen-4-yl)-1H-1,2,3-triazol-4-yl) methyl)amino) hexyl)carbamate (SAM-1) using CuAAC reaction and investigated its interaction with serum albumins (BSA, HSA) and Bromelain (BMLN) using steady state fluorescence spectroscopy. The experimental results were further supplemented by Molecular docking. The theoretical ADMET (Absorption, Digestion, Metabolism, Excretion, Toxicity) predictions are also performed to check its drug-able nature. The experimental and theoretical studies indicate a good and spontaneous binding interaction (binding constant is of 10⁵ order) of SAM-1 with both the serum albumins and Bromelain at 298K along with a good ADMET profile. As SAM-1 binds with Bromelain, it makes it suitable for oral absorption. In a nutshell SAM-1 can be considered as a potential drug candidate and can be further investigated for its medical effectiveness in future.