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<p>Since ancient times, flowers of <i>Hibiscus rosa-sinensis</i> have been a prominent ingredient of medicinal recipes. The understudied research article is a part of our experimental work to isolate bioactive molecules of flowers of <i>Hibiscus rosa-sinen</i>sis and assess the biological potential of these molecules. Currently, we subjected the hexane and ethyl acetate fractions of crude methanolic floral extract of <i>Hibiscus rosa-sinensis</i> to repeated column and thin-layer chromatography. Consequently, eight known compounds were isolated and identified using spectroscopic techniques (1D and 2D NMR) as follows: taraxerol (HF1), 3,4-dimethoxycinnamic acid (HF2), β-stigmasterol glycoside (HF3), 2-hydroxy-1,7-dimethoxyanthraquinone (HF4), (E)-1-(4-hydroxyphenyl) undec-1-en-3-one (HF5), dihydroxyacetone (HF6), 1,5-dihydroxypentane-2,4-dione (HF7), and methylparaben (HF8). Further, we assessed the α-amylase inhibition capacity of isolated molecules against human pancreatic α-amylase (3BAJ) via in vitro and in silico approaches; however, the structures of isolated molecules were optimized by density functional theory (DFT). As a result of in vitro and in silico α-amylase inhibition assessment of isolated ligands, compound HF3 was explored as the most potential inhibitor of α-amylase with an IC<sub>50</sub> value of 9.41&#xa0;µM and a MolDock score of − 130.179&#xa0;kcal/mol among isolated ones. Molecular dynamic simulation (performed at 150&#xa0;ns) of the docked complex 3BAJ-HF3 verified the stable binding of the complex. The MMGBSA calculations displayed the higher stability of the complex 3BAJ-HF3 than the complex of the target protein and standard drug acarbose. Thus, the natural compound β-stigmasterol glycoside (HF3) isolated from <i>Hibiscus rosa-sinensis</i> could play a promising role as a hypoglycemic agent for the development of safe and potential medicinal formulations targeting α-amylase<i>.</i></p> Graphical Abstract <p></p>

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Chemical screening of Hibiscus rosa-sinensis for their phytochemicals and their in vitro/in silico evaluation as α-amylase inhibitors

  • 期刊论文

  • 发表日期：

    2025年12月4日

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  • Farah Yasmin,
  • Zill-i-Huma Nazli,
  • Nusrat Shafiq,
  • Ali Awais,
  • Uzma Arshad,
  • Thuluz Meza-Menchaca,
  • Abdulaziz Alamri

摘要

Since ancient times, flowers of Hibiscus rosa-sinensis have been a prominent ingredient of medicinal recipes. The understudied research article is a part of our experimental work to isolate bioactive molecules of flowers of Hibiscus rosa-sinensis and assess the biological potential of these molecules. Currently, we subjected the hexane and ethyl acetate fractions of crude methanolic floral extract of Hibiscus rosa-sinensis to repeated column and thin-layer chromatography. Consequently, eight known compounds were isolated and identified using spectroscopic techniques (1D and 2D NMR) as follows: taraxerol (HF1), 3,4-dimethoxycinnamic acid (HF2), β-stigmasterol glycoside (HF3), 2-hydroxy-1,7-dimethoxyanthraquinone (HF4), (E)-1-(4-hydroxyphenyl) undec-1-en-3-one (HF5), dihydroxyacetone (HF6), 1,5-dihydroxypentane-2,4-dione (HF7), and methylparaben (HF8). Further, we assessed the α-amylase inhibition capacity of isolated molecules against human pancreatic α-amylase (3BAJ) via in vitro and in silico approaches; however, the structures of isolated molecules were optimized by density functional theory (DFT). As a result of in vitro and in silico α-amylase inhibition assessment of isolated ligands, compound HF3 was explored as the most potential inhibitor of α-amylase with an IC50 value of 9.41 µM and a MolDock score of − 130.179 kcal/mol among isolated ones. Molecular dynamic simulation (performed at 150 ns) of the docked complex 3BAJ-HF3 verified the stable binding of the complex. The MMGBSA calculations displayed the higher stability of the complex 3BAJ-HF3 than the complex of the target protein and standard drug acarbose. Thus, the natural compound β-stigmasterol glycoside (HF3) isolated from Hibiscus rosa-sinensis could play a promising role as a hypoglycemic agent for the development of safe and potential medicinal formulations targeting α-amylase.

Graphical Abstract