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Phenylsulfonylpiperazines as α-Glucosidase enzyme inhibitors: Design, synthesis, DFT calculations, docking and ADME studies
(Bitlis Eren Üniversitesi, 2024) Buran, Kerem; İnan, Yiğit; Akyüz, Gülşah Selin; Dervişoğlu Özdemir, Celile; Kocabaş, Fatih
Diabetes mellitus (DM) is one of the most common diseases affecting people all over the world. An important treatment for DM is the inhibition of the α-glucosidase enzyme. A wide range of biological activities of piperazine and sulfonamide moieties are known. In this study, five phenylsulfonyl piperazine derivatives were synthesized. Their inhibitory capacities were evaluated. The analogues (1-5) showed a good degree of inhibition of α-glucosidase enzyme. Compound 1 has the highest inhibition potential for the α-glucosidase enzyme. Its inhibition percentages (83.52±0.41) were higher than the reference molecule quercetin (81.41±0.02). In silico molecular docking studies were performed for the most potent compound 1 for α-glucosidase enzyme to determine possible protein-ligand interactions. Furthermore, a DFT study was carried out for the evaluation of the quantum mechanical and electronic properties. Finally, ADME profiles of the compounds were theoretically analyzed.