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<p>Non-alcoholic fatty liver disease (NAFLD) is a major global health concern with no specific approved pharmacological treatments. While <i>Hibiscus sabdariffa</i> (HS) shows therapeutic potential, its multi-target molecular mechanism remains unelucidated. This study pioneers a highly novel and integrated computational strategy combining network pharmacology, validated structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations (MDs), and binding free energy calculations. Utilizing a unique and comprehensive compound library of HS phytochemicals, this rigorous methodology offers superior accuracy for mechanism elucidation. Network analysis revealed that HS primarily modulates the Lipid and Atherosclerosis pathway. A key novel finding was the identification of ten regulatory hub targets, including the critical components AKT1, MAPK1, MAPK3, CASP3, JAK2, MAPK14, EGFR, mTOR, IGF1, and IL6. By developing specific pharmacophore models for these targets, we stringently screened the compound library, successfully pinpointing four top-scoring phenolic constituents: P16 (blestrin A), P21 (dendrocandin I), P29 (octahydrocurcumin) and P32 (tribulusamide B). MDs confirmed these compounds possess superior binding affinities, predicting their function as potent multi-target agents against NAFLD. This work is the first to systematically propose the multi-target mechanism of HS, pinpointing these specific, high-affinity phytochemicals and their associated molecular hubs. These findings provide a robust molecular foundation, prioritizing these HS-derived compounds and targets for subsequent in vitro and in vivo experimental validation to accelerate the development of novel NAFLD therapeutics.</p>

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Exploring mechanisms of Hibiscus Sabdariffa in treating non-alcoholic fatty liver disease: an integrated approach utilizing network pharmacology, 3D-pharmacophore and molecular docking

  • 期刊论文

  • 发表日期：

    2026年2月26日

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  • Chau Uyen Phuong Nguyen,
  • Quynh Nguyen Nhu Le,
  • Phuong Thuy Viet Nguyen,
  • Huong-Giang Thi Nguyen

摘要

Non-alcoholic fatty liver disease (NAFLD) is a major global health concern with no specific approved pharmacological treatments. While Hibiscus sabdariffa (HS) shows therapeutic potential, its multi-target molecular mechanism remains unelucidated. This study pioneers a highly novel and integrated computational strategy combining network pharmacology, validated structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations (MDs), and binding free energy calculations. Utilizing a unique and comprehensive compound library of HS phytochemicals, this rigorous methodology offers superior accuracy for mechanism elucidation. Network analysis revealed that HS primarily modulates the Lipid and Atherosclerosis pathway. A key novel finding was the identification of ten regulatory hub targets, including the critical components AKT1, MAPK1, MAPK3, CASP3, JAK2, MAPK14, EGFR, mTOR, IGF1, and IL6. By developing specific pharmacophore models for these targets, we stringently screened the compound library, successfully pinpointing four top-scoring phenolic constituents: P16 (blestrin A), P21 (dendrocandin I), P29 (octahydrocurcumin) and P32 (tribulusamide B). MDs confirmed these compounds possess superior binding affinities, predicting their function as potent multi-target agents against NAFLD. This work is the first to systematically propose the multi-target mechanism of HS, pinpointing these specific, high-affinity phytochemicals and their associated molecular hubs. These findings provide a robust molecular foundation, prioritizing these HS-derived compounds and targets for subsequent in vitro and in vivo experimental validation to accelerate the development of novel NAFLD therapeutics.