Experimental and computational pharmacological approaches decoding the anti-diabetic molecular mechanism of indole based triazole bearing sulfonothioate derivatives

In search for a potent anti-Diabetes therapeutic agent, we have synthesized a series of indole based triazole derived sulfonothioate derivatives (1–15). These compounds were structurally elucidated via different techniques like 1HNMR, 13CNMR, and HREI-MS. Biological potential of all the derivatives against diabetes mellitus was contrasted with the reference drug Acarbose. In this regard, analog 7 (IC50 = 3.20 ± 0.10 and 4.20 ± 0.50 µM), 9 (IC50 = 5.10 ± 0.10 and 5.70 ± 0.30 µM) and 15 (IC50 = 3.20 ± 0.70 and 3.40 ± 0.50 µM) emerged as the leading inhibitor with captivating potential in comparison to standard drug acarbose (IC50 = 10.40 ± 0.50 and 11.50 ± 0.20 µM). Structure activity relationship determined the influence of substitution (−F, −Cl, –OH, NO2 etc.) on drug profile of the synthesized analogs. Drug profile of these compounds was also analyzed through molecular docking investigations, assessing the bonding interactions between ligands and enzymes. Furthermore, ADME analysis was performed on the promising compounds, revealing traits akin to those of pharmaceuticals.