Journal
SCIENTIFIC REPORTS
Volume 13, Issue 1, Pages -Publisher
NATURE PORTFOLIO
DOI: 10.1038/s41598-023-31080-2
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Different s-substituted benzimidazole-thioquinoline derivatives were synthesized and evaluated for their potential alpha-glucosidase inhibitory activities. The most active compound, 6j (X = 4-bromobenzyl), exhibited significant potency with an IC50 value of 28.0 +/- 0.6 μM, compared to the positive control acarbose with an IC50 value of 750.0 μM. Molecular dynamics simulations and in silico pharmacodynamics and ADMET properties were performed to assess the interactions and druggability of the derivatives. Overall, these derivatives show promise as potential alpha-glucosidase inhibitors.
In this article, different s-substituted benzimidazole-thioquinoline derivatives were designed, synthesized, and evaluated for their possible alpha-glucosidase inhibitory activities. The most active compound in this series, 6j (X = 4-bromobenzyl) exhibited significant potency with an IC50 value of 28.0 +/- 0.6 mu M compared to acarbose as the positive control with an IC50 value of 750.0 mu M. The kinetic study showed a competitive inhibition pattern against alpha-glucosidase for the 6j derivative. Also, the molecular dynamic simulations were performed to determine key interactions between compounds and the targeted enzyme. The in silico pharmacodynamics and ADMET properties were executed to illustrate the druggability of the novel derivatives. In general, it can be concluded that these derivatives can serve as promising leads to the design of potential alpha-glucosidase inhibitors.
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