Exploring the potential of Cucumis melo phytoconstituents for treating diabetic neuropathy using in silico molecular docking and simulation: An experimental study
Fahaad Alenazi, Sadaf Anwar, Halima Mustafa Elagib, Malik Asif Hussain, Tulika Bhardwaj, Mohd Adnan Kausar · Journal of Clinical Sciences · 2025
ABSTRACT Background Diabetic nephropathy (DN) is a serious kidney disease that damages and declines kidney function and is associated with long-term diabetes. It is a major global cause of chronic kidney disease that is impacted by oxidative stress, inflammation, high blood sugar, and genetics. Key targets include the renin-angiotensin-aldosterone system and the transforming growth factor-beta (TGF-b) pathway. To lessen inflammatory reactions, prevent oxidative damage, and slow the advancement of DN, researchers are investigating Sodium-Glucose Co-Transporter 2 (SGLT2) inhibitors, antioxidants, and inflammation modulators. TGF-β1, a cytokine, is crucial in DN, causing fibrosis, inflammation, and extracellular matrix accumulation. This study aims to investigate the therapeutic potential of phytoconstituents of Cucumis melo seeds in managing DN. Methods The study assessed molecular docking (MD) of target protein structure (TGF-β1) with potential 17 phytocompounds, assessing their lipophilicity and polarity in the brain or intestinal tract. Result In silico virtual screening, drug-likeliness analysis, and BOILED-Egg plot analysis infer two potential chemical leads, namely alpha-amyrin and campesterol with a binding energy of −10.13 kcal/mol and −9.18 kcal/mol, respectively, for drug discovery against DN. Further, MD simulation studies validate the docked complexes’ stability over time. Conclusion This research indicates that additional analysis is necessary to validate the inhibitory potential of alpha-amyrin and campesterol, utilizing bench-top methodologies to determine the most effective treatment plan for DN.