Lupeol acetate from Cleome viscosa as a therapeutic candidate for myocardial infarction.

Background: Lupeol acetate, a naturally occurring pentacyclic triterpenoid with anti-inflammatory, antioxidant, and cardioprotective properties, was identified from the methanolic extract of Cleome viscosa leaves as a promising therapeutic candidate for myocardial infarction (MI), based on its favorable pharmacokinetic and safety profile.

Methods: The methanolic extract of Cleome viscosa was analyzed using gas chromatography-mass spectrometry (GC-MS) to identify bioactive compounds. Pharmacokinetics, drug-likeness, and toxicity were assessed using SwissADME, MolSoft, and ProTox-II tools. Differentially expressed genes (DEGs) from MI datasets were integrated with small-molecule targets through Protein-protein interaction (PPI) networks were construction followed by weighted gene co-expression network analysis (WGCNA) to identify key hub genes. Molecular dynamics simulations validated the stability of the interactions between lupeol acetate and target proteins.

Results: Among 32 identified compounds, lupeol acetate exhibited favorable pharmacokinetics, low toxicity, and high drug-likeness. WGCNA revealed JAK2, a key regulator of inflammatory pathways and immune signaling, as a critical hub gene associated with MI-related mechanisms, including apoptosis and inflammation. Molecular docking demonstrated strong binding between lupeol acetate and JAK2, which was confirmed by molecular dynamics simulations showing a stable protein-ligand complex.

Conclusion: This study identifies lupeol acetate as a promising cardioprotective candidate. By integrating WGCNA with computational analyses, it provides novel insights into the molecular mechanisms of Cleome viscosa. These findings support further in vivo validation and development of lupeol acetate for therapeutic use in myocardial infarction.

Supplementary information: The online version contains supplementary material available at 10.1007/s40203-025-00383-9.