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<p>Diabetic Nephropathy (DN) is a leading cause of end-stage renal failure globally. <i>Beta vulgaris</i> (BV), also known as beetroot, is a functional food that has shown promise in managing various metabolic disorders, including cancer, diabetes, cardiovascular disease, and liver disease, due to its anti-hypertensive, antioxidant, and anti-inflammatory properties. However, its role in DN and the underlying molecular mechanisms are not yet fully elucidated. Our study aimed to investigate the therapeutic potential of BV in DN through an integrated approach involving network pharmacology, molecular docking, and molecular dynamics simulation. The study identified 11 bioactive compounds from BV and 329 intersecting DN-related gene targets using databases such as IMPPAT, SwissTargetPrediction, DisGeNET, CTD, and GeneCards, all of which are related to DN. The protein–protein interaction networks constructed and visualized using STRING and Cytoscape v3.9.1, revealed key gene targets, including MAPK3, MAPK1, AKT1, IL1B, and MAPK14. Furthermore, GO and KEGG enrichment analysis highlighted their involvement in pathways such as the AGE-RAGE, PI3K-AKT, and cAMP signaling pathways. In addition, the molecular docking demonstrated significant binding energies (≤ −&#xa0;5&#xa0;kcal/mol) for bioactives such as Caffeic acid and Ferulic acid with MAPK1, MAPK3, and AKT1. Further, the MD simulation confirmed stable interactions for all proteins, emphasizing the BV’s multi-pathway therapeutic mechanisms in the management of DN. Altogether, this computational study highlighted BV as a candidate nephroprotective agent, providing a comprehensive insight into its molecular mechanisms in treating DN. The integrated molecular mechanistic study highlighted the ameliorative role of BV against DN, which further paves the way for future research in DN therapeutics.</p> Graphical abstract <p></p>

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Exploring the renoprotective potential of Beta vulgaris in diabetic nephropathy: an integrated network pharmacology, molecular docking and dynamics simulation study

  • 期刊论文

  • 发表日期：

    2026年5月23日

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  • Abhishek Sehrawat,
  • Yogesh Singh,
  • Khushi Gupta,
  • Suresh Thareja,
  • Jasvinder Singh Bhatti

摘要

Diabetic Nephropathy (DN) is a leading cause of end-stage renal failure globally. Beta vulgaris (BV), also known as beetroot, is a functional food that has shown promise in managing various metabolic disorders, including cancer, diabetes, cardiovascular disease, and liver disease, due to its anti-hypertensive, antioxidant, and anti-inflammatory properties. However, its role in DN and the underlying molecular mechanisms are not yet fully elucidated. Our study aimed to investigate the therapeutic potential of BV in DN through an integrated approach involving network pharmacology, molecular docking, and molecular dynamics simulation. The study identified 11 bioactive compounds from BV and 329 intersecting DN-related gene targets using databases such as IMPPAT, SwissTargetPrediction, DisGeNET, CTD, and GeneCards, all of which are related to DN. The protein–protein interaction networks constructed and visualized using STRING and Cytoscape v3.9.1, revealed key gene targets, including MAPK3, MAPK1, AKT1, IL1B, and MAPK14. Furthermore, GO and KEGG enrichment analysis highlighted their involvement in pathways such as the AGE-RAGE, PI3K-AKT, and cAMP signaling pathways. In addition, the molecular docking demonstrated significant binding energies (≤ − 5 kcal/mol) for bioactives such as Caffeic acid and Ferulic acid with MAPK1, MAPK3, and AKT1. Further, the MD simulation confirmed stable interactions for all proteins, emphasizing the BV’s multi-pathway therapeutic mechanisms in the management of DN. Altogether, this computational study highlighted BV as a candidate nephroprotective agent, providing a comprehensive insight into its molecular mechanisms in treating DN. The integrated molecular mechanistic study highlighted the ameliorative role of BV against DN, which further paves the way for future research in DN therapeutics.

Graphical abstract