J. Pharm. Pharmacogn. Res., vol. 14, no. 2, Article ID 2528, Mar-Apr 2026.

DOI: https://doi.org/10.56499/jppres_14.2.2528

Original Article

Network pharmacology and molecular docking approach to identify the mechanisms and molecular targets of Allium ascalonicum L. extract against atherosclerosis

[Farmacología de redes y enfoque de acoplamiento molecular para identificar los mecanismos y objetivos moleculares del extracto de Allium ascalonicum L. contra la aterosclerosis]

Laily Shofiyah^1,5, Paramasari Dirgahayu², Eti P. Pamungkasari³, Ida Nurwati⁴, Tonang D. Ardyanto^1,5*, Risya Cilmiaty^5,6, Ratih P. Febrinasari⁷

¹Clinical Pathology Department, Faculty of Medicine, Universitas Sebelas Maret, 57126, Surakarta, Indonesia.

²Parasitology and Micology Department, Faculty of Medicine, Universitas Sebelas Maret, 57126, Surakarta, Indonesia.

³Public Health Department, Faculty of Medicine, Universitas Sebelas Maret, 57126, Surakarta, Indonesia.

⁴Biochemistry Department, Faculty of Medicine, Universitas Sebelas Maret, 57126, Surakarta, Indonesia.

⁵Universitas Sebelas Maret Hospital, Sukoharjo, Indonesia.

⁶Department of Oral Disease, Faculty of Medicine, Universitas Sebelas Maret, Surakarta, 57124, Indonesia.

⁷Department of Pharmacology, Faculty of Medicine, Universitas Sebelas Maret, 57126, Surakarta, Indonesia.

*E-mail: tonang.ardyanto@staff.uns.ac.id

Abstract

Context: Atherosclerosis remains a leading cause of mortality globally, and current therapeutic strategies are often insufficient. Allium ascalonicum L. (shallot) has demonstrated cardioprotective effects, but its molecular mechanisms remain inadequately defined.

Aims: To elucidate the molecular mechanisms and potential targets of A. ascalonicum extract in the prevention and treatment of atherosclerosis.

Methods: A network pharmacology and molecular docking approach was employed to investigate the interactions between key bioactive compounds (kaempferol, quercetin, quercetin 3-O-alpha-L-rhamnoside, and allicin) and atherosclerosis-associated proteins.

Results: Target prediction identified 1,644 atherosclerosis-related proteins interacting with A. ascalonicum compounds. Among these, Nrf2 was highlighted as a primary target involved in lipid metabolism, oxidative stress, and inflammation. Molecular docking revealed strong binding affinities between Nrf2 regulators (KEAP1) and bioactive compounds, particularly quercetin 3-O-alpha-L-rhamnoside.

Conclusions: The findings suggest that A. ascalonicum may serve as a potential anti-atherosclerotic agent through modulation of the KEAP1-Nrf2 pathway. These results warrant further experimental validation.

Keywords: Allium ascalonicum L.; atherosclerosis; molecular docking; network pharmacology.

Resumen

Contexto: La aterosclerosis sigue siendo una de las principales causas de mortalidad a nivel mundial, y las estrategias terapéuticas actuales suelen ser insuficientes. Allium ascalonicum L. (chalota) ha demostrado efectos cardioprotectores, pero sus mecanismos moleculares aún no están completamente definidos.

Objetivos: Dilucidar los mecanismos moleculares y las posibles dianas del extracto de A. ascalonicum en la prevención y el tratamiento de la aterosclerosis.

Métodos: Se empleó un enfoque de farmacología de redes y acoplamiento molecular para investigar las interacciones entre compuestos bioactivos clave (kaempferol, quercetina, quercetina 3-O-alfa-L-ramnósido y alicina) y proteínas asociadas a la aterosclerosis.

Resultados: La predicción de dianas identificó 1644 proteínas relacionadas con la aterosclerosis que interactúan con los compuestos de A. ascalonicum. Entre ellas, Nrf2 se destacó como una diana principal implicada en el metabolismo lipídico, el estrés oxidativo y la inflamación. El acoplamiento molecular reveló fuertes afinidades de unión entre los reguladores de Nrf2 (KEAP1) y compuestos bioactivos, en particular la quercetina 3-O-alfa-L-ramnósido.

Conclusiones: Los hallazgos sugieren que A. ascalonicum podría actuar como un potencial agente anti-aterosclerótico mediante la modulación de la vía KEAP1-Nrf2. Estos resultados requieren una mayor validación experimental.

Palabras Clave: acoplamiento molecular; Allium ascalonicum L.; aterosclerosis; farmacología de redes.

https://jppres.com/jppres/pdf/vol14/jppres_14.2.2528.pdf

Citation Format: Shofiyah L, Dirgahayu P, Pamungkasari EP, Nurwati I, Ardyanto TD, Risya C, Ratih PF (2026) Network pharmacology and molecular docking approach to identify the mechanisms and molecular targets of Allium ascalonicum L. extract against atherosclerosis. J Pharm Pharmacogn Res 14(2): 2528. https://doi.org/10.56499/jppres_14.2.2528

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