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<p>Through data mining of traditional Chinese medicine (TCM) formulas for acne, high-frequency herbs were identified, including <i>Glycyrrhizae Radix et Rhizoma</i> (gancao, GC)<i>, Scutellariae Radix</i> (huangqin, HQ)<i>, Lonicerae Japonicae Flos</i> (jinyinhua, JYH)<i>, Salviae Miltiorrhizae Radix et Rhizoma</i> (danshen, DS)<i>, and Paeoniae Radix Rubra</i> (chishao, CS). These herbs collectively exhibit cold, warm, and neutral properties; bitter, sweet, and pungent tastes; and tropism to the liver, lung, and stomach meridians, reflecting a therapeutic strategy that clears heat, resolves dampness, and promotes blood circulation. The core triad <i>Eriobotryae Folium</i> (pipaye, PPY), <i>Mori Cortex</i> (sangbaipi, SBP), and <i>Scutellariae Radix</i> and formulas like Erzhi Pills, Sanhuang Lotion, and Xiaoyao Powder suggest key clinical combinations. Network pharmacology revealed that several biological pathways may play important roles in acne treatment, including pathways in cancer, lipid and atherosclerosis, fluid shear stress and atherosclerosis, and chemical carcinogenesis-receptor activation. These pathways are closely linked to inflammation, sebum metabolism, and oxidative stress-core pathological processes in acne vulgaris. Finally, docking showed quercetin, kaempferol, luteolin, and wogonin had strong affinities with AKT1, TNF, IL-6, and TP53 (energies &lt; −5.0&#xa0;kcal/mol). These findings provide a pharmacological basis for the clinical efficacy of the identified herbs and offer directions for further experimental validation. Crucially, atomistic molecular dynamics simulations and free energy landscape analysis validated the dynamic and thermodynamic stability of these four lowest-energy complexes, confirming that these flavonoids lock the target proteins into deeply stabilized, inactive conformations. Overall, this study bridges clinical experience with dynamic structural biology, providing a high-resolution molecular rationale for anti-acne therapeutics.</p>

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Integrated data mining, network pharmacology and molecular docking to explore the medication rules and mechanism of traditional Chinese medicine compound in the treatment of acne

  • 期刊论文

  • 发表日期：

    2026年7月31日

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  • Wanyun Zhu,
  • Ziyan Cheng,
  • Qimei Xie,
  • Bin Sun,
  • Min Wei,
  • Songfeng Wang,
  • Yiyun Qian,
  • Pingping Song

摘要

Through data mining of traditional Chinese medicine (TCM) formulas for acne, high-frequency herbs were identified, including Glycyrrhizae Radix et Rhizoma (gancao, GC), Scutellariae Radix (huangqin, HQ), Lonicerae Japonicae Flos (jinyinhua, JYH), Salviae Miltiorrhizae Radix et Rhizoma (danshen, DS), and Paeoniae Radix Rubra (chishao, CS). These herbs collectively exhibit cold, warm, and neutral properties; bitter, sweet, and pungent tastes; and tropism to the liver, lung, and stomach meridians, reflecting a therapeutic strategy that clears heat, resolves dampness, and promotes blood circulation. The core triad Eriobotryae Folium (pipaye, PPY), Mori Cortex (sangbaipi, SBP), and Scutellariae Radix and formulas like Erzhi Pills, Sanhuang Lotion, and Xiaoyao Powder suggest key clinical combinations. Network pharmacology revealed that several biological pathways may play important roles in acne treatment, including pathways in cancer, lipid and atherosclerosis, fluid shear stress and atherosclerosis, and chemical carcinogenesis-receptor activation. These pathways are closely linked to inflammation, sebum metabolism, and oxidative stress-core pathological processes in acne vulgaris. Finally, docking showed quercetin, kaempferol, luteolin, and wogonin had strong affinities with AKT1, TNF, IL-6, and TP53 (energies < −5.0 kcal/mol). These findings provide a pharmacological basis for the clinical efficacy of the identified herbs and offer directions for further experimental validation. Crucially, atomistic molecular dynamics simulations and free energy landscape analysis validated the dynamic and thermodynamic stability of these four lowest-energy complexes, confirming that these flavonoids lock the target proteins into deeply stabilized, inactive conformations. Overall, this study bridges clinical experience with dynamic structural biology, providing a high-resolution molecular rationale for anti-acne therapeutics.