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<p>Type 2 diabetes mellitus (T2DM) is a multifactorial metabolic disorder characterized by insulin resistance and impaired glucose homeostasis. Peroxisome proliferator-activated receptor gamma (PPARγ) is a nuclear receptor that plays a central role in adipogenesis, glucose metabolism, and insulin sensitization, and remains a validated pharmacological target for antidiabetic therapy. <i>Momordica charantia</i> has long been used in traditional medicine for glycemic control; however, its precise molecular mechanisms, particularly in relation to PPARγ-centered regulation, remain incompletely defined. The present study employed an integrated network pharmacology, molecular docking, molecular dynamics (MD) simulation, and ADMET profiling workflow to investigate PPARγ-directed antidiabetic phytochemicals from <i>M. charantia</i>. Fifteen compounds meeting oral bioavailability and drug-likeness criteria were screened, and six bioactive phytochemicals were prioritized based on network topology and target intersection analysis. Protein–protein interaction (PPI) analysis identified PPARγ as a central hub within diabetes-associated networks. Docking studies suggested favorable predicted binding affinities of selected phytochemicals within the canonical ligand-binding domain of PPARγ. MD simulations provided preliminary insights into complex stability and residue-level flexibility. ADMET assessment indicated variable pharmacokinetic profiles, with some compounds demonstrating high gastrointestinal absorption while others exhibited lipophilicity-related limitations. This study provides a mechanistic, hypothesis-driven computational framework highlighting PPARγ-directed phytochemicals from <i>M. charantia</i> as candidates for further experimental validation. These findings are exploratory and warrant in vitro and in vivo studies to confirm biological activity and therapeutic relevance.</p>

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Network pharmacology and molecular docking reveal PPARγ-directed antidiabetic phytochemical compounds of Momordica charantia

  • 期刊论文

  • 发表日期：

    2026年4月10日

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  • Owais,
  • Israr Hussain,
  • Muhammad Rahiyab,
  • Arshad Iqbal,
  • Syed Shujait Ali,
  • Mohamed Taha Yassin

摘要

Type 2 diabetes mellitus (T2DM) is a multifactorial metabolic disorder characterized by insulin resistance and impaired glucose homeostasis. Peroxisome proliferator-activated receptor gamma (PPARγ) is a nuclear receptor that plays a central role in adipogenesis, glucose metabolism, and insulin sensitization, and remains a validated pharmacological target for antidiabetic therapy. Momordica charantia has long been used in traditional medicine for glycemic control; however, its precise molecular mechanisms, particularly in relation to PPARγ-centered regulation, remain incompletely defined. The present study employed an integrated network pharmacology, molecular docking, molecular dynamics (MD) simulation, and ADMET profiling workflow to investigate PPARγ-directed antidiabetic phytochemicals from M. charantia. Fifteen compounds meeting oral bioavailability and drug-likeness criteria were screened, and six bioactive phytochemicals were prioritized based on network topology and target intersection analysis. Protein–protein interaction (PPI) analysis identified PPARγ as a central hub within diabetes-associated networks. Docking studies suggested favorable predicted binding affinities of selected phytochemicals within the canonical ligand-binding domain of PPARγ. MD simulations provided preliminary insights into complex stability and residue-level flexibility. ADMET assessment indicated variable pharmacokinetic profiles, with some compounds demonstrating high gastrointestinal absorption while others exhibited lipophilicity-related limitations. This study provides a mechanistic, hypothesis-driven computational framework highlighting PPARγ-directed phytochemicals from M. charantia as candidates for further experimental validation. These findings are exploratory and warrant in vitro and in vivo studies to confirm biological activity and therapeutic relevance.