Molecular docking analysis of Naringenin from the leaves of Psidium guajava as a promising agent for breast cancer therapy

Naringenin, a naturally occurring flavonoid isolated from Psidium guajava leaves, has been reported to exhibit multiple pharmacological properties, including antimicrobial, anti-inflammatory, antidiabetic, hepatoprotective, neuroprotective, cardioprotective, nephroprotective, anticancer, and antioxidant effects. Despite its wide pharmacological spectrum, its specific anticancer potential and molecular interactions against breast cancer targets remain underexplored. This study aimed to evaluate the drug-likeness, ADMET properties, and molecular docking profile of naringenin against critical breast cancer-associated proteins, including those involved in cell cycle regulation, apoptosis, oxidative stress, and NF-κB signaling. Naringenin was assessed for drug-likeness using Lipinski’s Rule of Five and pharmacokinetic behavior through ADMET prediction tools. Molecular docking simulations were performed to analyze the binding affinities and interaction profiles between naringenin and selected target proteins such as CDK4, CDK6, catalase, Bcl‑2, Bcl‑xL, superoxide dismutase (SOD), glutathione peroxidase, and peroxiredoxin. Naringenin complied with the Lipinski rule of five and demonstrated favorable ADMET characteristics, suggesting good oral bioavailability and low toxicity risk. Molecular docking revealed that naringenin exhibited strong binding affinities, with the highest scores recorded against catalase (–10.3 kcal/mol), CDK4 (–8.3 kcal/mol), and CDK6 (–8.0 kcal/mol). Significant hydrogen bond interactions were observed with CDK4, Bcl‑2, Bcl‑xL, SOD, glutathione peroxidase, and peroxiredoxin, indicating its potential to modulate apoptotic and oxidative stress pathways relevant in breast cancer progression.