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<p>Hypertension is a complex cardiometabolic disorder involving oxidative stress, endothelial dysfunction, inflammation, and neurohormonal imbalance, which increases vascular resistance and remodeling. Consequently, single-target treatment frequently has low long-term efficacy. <i>Brassica rapa</i> L. (BRL) turnip, a medicinal and dietary crucifer rich in glucosinolates, flavonoids, and phenolic acids, offers significant potential for blood pressure modulation. Using a comprehensive in silico approach that combines network pharmacology, molecular docking, molecular dynamics simulation, and ADMET-guided screening, this study examines the multitarget antihypertensive potential of BRL. In the list of 189 phytoconstituents identified from extensive databases, 9 drug-like candidates were ultimately selected using SwissADME profiling and Lipinski’s rule of 5. Predicted protein targets identified through SwissTargetPrediction and the similarity ensemble approach were cross-referenced with hypertension-associated genes from GeneCards and online Mendelian Inheritance in Man, yielding 246 common targets. Protein–protein interaction analysis identified an essential component comprising 10 hub genes, including EGFR, PIK3CA, FYN, PTK2, SRC, PTPN11, PIK3R1, CTNNB1, and AKT1, indicating a critical role for kinase-driven vascular signalling. The functional enrichment analysis identified redox homeostasis, vascular regulatory balance, and the PI3K-AKT and nitric/eNOS signalling pathways. AutoDock Vina docking identified quercetin (− 11.4&#xa0;kcal/mol), kaempferol and isorhamnetin (− 11.2&#xa0;kcal/mol), gluconasturtiin (− 11.2&#xa0;kcal/mol) as top ligands. Schrodinger molecular dynamics simulations over 100&#xa0;ns confirmed the stability and energetically favorable nature of the protein–ligand interactions. Overall, BRL demonstrates strong multitarget antihypertensive potential, with prioritized lead molecules for further validation.</p>

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Network pharmacology-guided identification of kinase-mediated vascular signalling targets underlying the antihypertensive potential of Brassica rapa L

  • 期刊论文

  • 发表日期：

    2026年6月30日

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  • Dipil Dhondsekar,
  • Satish Mandlik,
  • Shrikant Nilewar,
  • Deepa Mandlik

摘要

Hypertension is a complex cardiometabolic disorder involving oxidative stress, endothelial dysfunction, inflammation, and neurohormonal imbalance, which increases vascular resistance and remodeling. Consequently, single-target treatment frequently has low long-term efficacy. Brassica rapa L. (BRL) turnip, a medicinal and dietary crucifer rich in glucosinolates, flavonoids, and phenolic acids, offers significant potential for blood pressure modulation. Using a comprehensive in silico approach that combines network pharmacology, molecular docking, molecular dynamics simulation, and ADMET-guided screening, this study examines the multitarget antihypertensive potential of BRL. In the list of 189 phytoconstituents identified from extensive databases, 9 drug-like candidates were ultimately selected using SwissADME profiling and Lipinski’s rule of 5. Predicted protein targets identified through SwissTargetPrediction and the similarity ensemble approach were cross-referenced with hypertension-associated genes from GeneCards and online Mendelian Inheritance in Man, yielding 246 common targets. Protein–protein interaction analysis identified an essential component comprising 10 hub genes, including EGFR, PIK3CA, FYN, PTK2, SRC, PTPN11, PIK3R1, CTNNB1, and AKT1, indicating a critical role for kinase-driven vascular signalling. The functional enrichment analysis identified redox homeostasis, vascular regulatory balance, and the PI3K-AKT and nitric/eNOS signalling pathways. AutoDock Vina docking identified quercetin (− 11.4 kcal/mol), kaempferol and isorhamnetin (− 11.2 kcal/mol), gluconasturtiin (− 11.2 kcal/mol) as top ligands. Schrodinger molecular dynamics simulations over 100 ns confirmed the stability and energetically favorable nature of the protein–ligand interactions. Overall, BRL demonstrates strong multitarget antihypertensive potential, with prioritized lead molecules for further validation.