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<p>Traditional Chinese Medicine (TCM) offers multi-component therapies that modulate diverse molecular pathways in Non-Insulin Dependent Diabetes Mellitus (NIDDM). In this study, network pharmacology was applied to five TCM formulations containing HuaJiao to elucidate compound–gene interactions relevant to non-insulin dependent diabetes. Bioactive compounds and their predicted targets were retrieved from ETCM 2.0 and TCMSP, then cross-referenced with NIDDM-associated genes from CTD, TTD, and ETCM. A total of 133 common gene targets were identified across formulations, and a compound–target network was constructed and visualized in Cytoscape v3.10.1. Hub genes implicated in insulin signaling, glucose homeostasis, and inflammation were highlighted. Additionally, two HuaJiao compounds, spathulenol and haplopine, demonstrated multi-target interactionsTo further validate therapeutic relevance, molecular docking and 200-ns molecular dynamics simulations confirmed stable binding of haplopine within the COX-2 active site, stabilized primarily by Ser516, Tyr371, Trp373, and Phe504 through persistent hydrogen bonding, π–π interactions, and van der Waals forces. A 200-ns molecular dynamics simulation of spathulenol with muscarinic receptors showed moderate binding. These results highlight the polypharmacological potential of HuaJiao, underscore the novelty of integrating network pharmacology with docking and dynamics, and provide mechanistic insights that may guide rational design of TCM-based interventions for NIDDM. </p><p>Keywords: </p>

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Network pharmacology based study of TCM formulations for non-insulin dependent diabetes mellitus

  • 期刊论文

  • 发表日期：

    2025年10月30日

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  • Avani Jha,
  • Shashi Kumar Sampangin Venkatesh,
  • Naga Rajiv Lakkaniga

摘要

Traditional Chinese Medicine (TCM) offers multi-component therapies that modulate diverse molecular pathways in Non-Insulin Dependent Diabetes Mellitus (NIDDM). In this study, network pharmacology was applied to five TCM formulations containing HuaJiao to elucidate compound–gene interactions relevant to non-insulin dependent diabetes. Bioactive compounds and their predicted targets were retrieved from ETCM 2.0 and TCMSP, then cross-referenced with NIDDM-associated genes from CTD, TTD, and ETCM. A total of 133 common gene targets were identified across formulations, and a compound–target network was constructed and visualized in Cytoscape v3.10.1. Hub genes implicated in insulin signaling, glucose homeostasis, and inflammation were highlighted. Additionally, two HuaJiao compounds, spathulenol and haplopine, demonstrated multi-target interactionsTo further validate therapeutic relevance, molecular docking and 200-ns molecular dynamics simulations confirmed stable binding of haplopine within the COX-2 active site, stabilized primarily by Ser516, Tyr371, Trp373, and Phe504 through persistent hydrogen bonding, π–π interactions, and van der Waals forces. A 200-ns molecular dynamics simulation of spathulenol with muscarinic receptors showed moderate binding. These results highlight the polypharmacological potential of HuaJiao, underscore the novelty of integrating network pharmacology with docking and dynamics, and provide mechanistic insights that may guide rational design of TCM-based interventions for NIDDM.

Keywords: