Biomarker insights · 2026
Multi-Target Cardioprotective Potential of Ajuga bracteosa Phytochemicals: An Integrated Network Pharmacology and Molecular Docking Approach.
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Rehman Abdul, Khan Imran Ahmad, Ghauri Qasim Ali, Khan Maliha Khalid, Usman Muhammad, Saleem Muhammad Umair, Ali Khan Muhammad Imran, Anjum Ahsan, Hamed Hafiza
Аннотация
BACKGROUND: Myocardial infarction (MI), especially its adrenaline-induced myocardial injury, remains a leading cause of global mortality, often resulting in irreversible cardiac damage and heart failure due to stress cardiomyopathy.
OBJECTIVES: Ajuga bracteosa Wall. ex Benth. (Lamiaceae). It is a medicinal plant used in the Himalayas for a long time in folk medicine for heart diseases, hypertension, and inflammatory diseases. Studies have reported the antioxidant and anti-inflammatory ability of its crude extracts. However, the active phytochemicals and their multi-target molecular mechanisms against adrenaline-induced MI remain unclear.
DESIGN: The current study investigated the predicted cardioprotective potential of A. bracteosa, uses integrated network pharmacology, ADMET profiling, and molecular docking to investigate A. bracteosa phytochemicals.
METHOD: Thirty bioactive compounds from the whole plant were identified. Of these, eight lead phytochemicals, including neo-clerodane diterpenoids and phytoecdysteroids, were subjected to ADMET screening. They passed the screening showing desirable drug-like properties. From network pharmacology analysis, 278 overlapping targets were identified between MI-associated genes and those in the ingredient database. The top three hub proteins were AKT1 (node degree 151), GAPDH (150), and TNF (149), respectively.
RESULTS: GO and KEGG enrichment analyses showed that these genes were primarily involved in the regulation of the apoptotic process, oxidant stress response, and the PI3K-Akt, TNF, and MAPK signaling pathways. Molecular docking (MOE 2019.01) results show that Ivain II showed the strongest binding affinity score with value of -9.42 kcal/mol for GAPDH and TNF-α through multiple hydrogen bonds, lipophilic contacts, and π-alkyl interactions.
CONCLUSION: These findings provide the first computational mechanistic insight into the predicted multi-target cardioprotective potential of A. bracteosa and identify Ivain II, 20-Hydroxyecdysone, and Ajugalactone as promising lead compounds warranting further experimental validation.
OBJECTIVES: Ajuga bracteosa Wall. ex Benth. (Lamiaceae). It is a medicinal plant used in the Himalayas for a long time in folk medicine for heart diseases, hypertension, and inflammatory diseases. Studies have reported the antioxidant and anti-inflammatory ability of its crude extracts. However, the active phytochemicals and their multi-target molecular mechanisms against adrenaline-induced MI remain unclear.
DESIGN: The current study investigated the predicted cardioprotective potential of A. bracteosa, uses integrated network pharmacology, ADMET profiling, and molecular docking to investigate A. bracteosa phytochemicals.
METHOD: Thirty bioactive compounds from the whole plant were identified. Of these, eight lead phytochemicals, including neo-clerodane diterpenoids and phytoecdysteroids, were subjected to ADMET screening. They passed the screening showing desirable drug-like properties. From network pharmacology analysis, 278 overlapping targets were identified between MI-associated genes and those in the ingredient database. The top three hub proteins were AKT1 (node degree 151), GAPDH (150), and TNF (149), respectively.
RESULTS: GO and KEGG enrichment analyses showed that these genes were primarily involved in the regulation of the apoptotic process, oxidant stress response, and the PI3K-Akt, TNF, and MAPK signaling pathways. Molecular docking (MOE 2019.01) results show that Ivain II showed the strongest binding affinity score with value of -9.42 kcal/mol for GAPDH and TNF-α through multiple hydrogen bonds, lipophilic contacts, and π-alkyl interactions.
CONCLUSION: These findings provide the first computational mechanistic insight into the predicted multi-target cardioprotective potential of A. bracteosa and identify Ivain II, 20-Hydroxyecdysone, and Ajugalactone as promising lead compounds warranting further experimental validation.