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<p>In this study, 11 compounds were successfully isolated from the trunk and branches of <i>Castanea mollissima</i> Blume, Fagaceae, guided by their potential α-glucosidase inhibitory activity. Among these, friedelinol, genkwanin, and alangiflavoside are reported for the first time from this species. The α-glucosidase (from <i>Saccharomyces cerevisiae</i>) inhibitory effects of all isolated compounds were systematically evaluated <i>in vitro</i>. Friedelinol demonstrated the most potent activity, with an IC<sub>50</sub> value of 16.1 µM, followed by quercetin, isolariciresinol, liquiritigenin, and kaempferol, with IC<sub>50</sub> values ranging from 19.8 to 46.9&#xa0;µM. Additional moderate inhibition was also observed for <i>epi</i>catechin, genkwanin, afzelin, and alangiflavoside, with IC<sub>50</sub> values between 67.4 and 120.2&#xa0;µM. In contrast, sativanone and quercitrin displayed weak or negligible activity, as their IC<sub>50</sub> values exceeded 250 µM. To further investigate the molecular basis of inhibition, selected active compounds were subjected to molecular docking against the α-glucosidase enzyme (PDB ID: 3AJ7). The docking results indicated strong binding affinities for friedelinol (− 8.995 kcal/mol), isolariciresinol (− 8.685 kcal/mol), liquiritigenin (− 8.600 kcal/mol), kaempferol (− 8.299 kcal/mol), and quercetin (− 8.463 kcal/mol). In addition, pharmacokinetic properties, including ADMET (absorption, distribution, metabolism, excretion, and toxicity) parameters, were predicted using the SwissADME platform. Overall, the results suggest that bioactive constituents derived from <i>C. mollissima</i> may serve as promising leads for the development of novel α-glucosidase inhibitors with potential antidiabetic applications.</p> Graphical Abstract <p></p>

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α-Glucosidase Inhibitors From Castanea mollissima: An In Vitro and In Silico Study

  • 期刊论文

  • 发表日期：

    2025年12月27日

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  • Thi Bich Hanh Dam,
  • Truong Nhan Ngu,
  • Tien Lam Do,
  • Luong Xuan Ngo,
  • Thuy Mi Pham Lam,
  • Viet An Thi Nguyen,
  • Phi Hung Nguyen,
  • Quynh Trang Pham,
  • Viet Tuan Trinh,
  • Le Minh Hoang,
  • Dao Cuong To

摘要

In this study, 11 compounds were successfully isolated from the trunk and branches of Castanea mollissima Blume, Fagaceae, guided by their potential α-glucosidase inhibitory activity. Among these, friedelinol, genkwanin, and alangiflavoside are reported for the first time from this species. The α-glucosidase (from Saccharomyces cerevisiae) inhibitory effects of all isolated compounds were systematically evaluated in vitro. Friedelinol demonstrated the most potent activity, with an IC50 value of 16.1 µM, followed by quercetin, isolariciresinol, liquiritigenin, and kaempferol, with IC50 values ranging from 19.8 to 46.9 µM. Additional moderate inhibition was also observed for epicatechin, genkwanin, afzelin, and alangiflavoside, with IC50 values between 67.4 and 120.2 µM. In contrast, sativanone and quercitrin displayed weak or negligible activity, as their IC50 values exceeded 250 µM. To further investigate the molecular basis of inhibition, selected active compounds were subjected to molecular docking against the α-glucosidase enzyme (PDB ID: 3AJ7). The docking results indicated strong binding affinities for friedelinol (− 8.995 kcal/mol), isolariciresinol (− 8.685 kcal/mol), liquiritigenin (− 8.600 kcal/mol), kaempferol (− 8.299 kcal/mol), and quercetin (− 8.463 kcal/mol). In addition, pharmacokinetic properties, including ADMET (absorption, distribution, metabolism, excretion, and toxicity) parameters, were predicted using the SwissADME platform. Overall, the results suggest that bioactive constituents derived from C. mollissima may serve as promising leads for the development of novel α-glucosidase inhibitors with potential antidiabetic applications.

Graphical Abstract