Theoretical investigation of the interaction and modulatory potential of Aronia melanocarpa phytochemicals across an AMD-associated protein panel

Emre Can Buluz; Hüseyin Kaya; Cemal Parlak; İzzet Kara

Theoretical investigation of the interaction and modulatory potential of Aronia melanocarpa phytochemicals across an AMD-associated protein panel

Abstract

AMD is a multifactorial retinal disorder and remains one of the primary causes of irreversible vision loss worldwide, highlighting the urgent need for therapeutic strategies capable of targeting multiple pathological pathways simultaneously. In this study, we designed a comprehensive in silico framework was designed to explore the multi-target potential of phytochemicals derived from Aronia melanocarpa as modulators relevant to AMD pathology. A unified computational workflow integrating DFT, ADMET, docking, and molecular dynamics was applied to systematically characterize the electronic features, pharmacokinetic behavior, and molecular interaction profiles of 24 aronia-derived compounds. To enable multi-target evaluation, we selected an AMD-associated protein panel of eight key targets (KEAP1, RhoC, SAG, SIRT3, SOD2, CASP3, VEGFR2, and MMP9) representing major pathways related to oxidative stress, apoptosis, angiogenesis, extracellular matrix remodeling, and phototransduction. This study offers mechanistic insights into the interaction landscape of aronia phytochemicals and proposes a comprehensive computational strategy for identifying promising multi-target candidates with potential relevance for AMD intervention.

Keywords

Thanks

The authors acknowledge the Fencluster system of Ege University and the High Performance and Grid Computing Center (TRUBA, TÜBİTAK) for providing computational resources.

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Details

Primary Language

English

Subjects

Pharmaceutical Biotechnology, Pharmaceutical Chemistry, Natural Products and Bioactive Compounds

Journal Section

Research Article

Authors

Emre Can Buluz
0000-0002-2491-4347
Türkiye

Hüseyin Kaya ^*
0000-0001-9633-3173
Türkiye

Cemal Parlak
0000-0002-6115-6098
Türkiye

İzzet Kara
0000-0002-9837-2819
Türkiye

Early Pub Date

September 17, 2026

Publication Date

-

Submission Date

June 6, 2026

Acceptance Date

September 12, 2026

Published in Issue

Year 2026 Number: Advanced Online Publication

IZ

https://izlik.org/JA53JF45WX

Cite

RIS / Bibtex

APA

Buluz, E. C., Kaya, H., Parlak, C., & Kara, İ. (2026). Theoretical investigation of the interaction and modulatory potential of Aronia melanocarpa phytochemicals across an AMD-associated protein panel. International Journal of Secondary Metabolite, Advanced Online Publication. https://izlik.org/JA53JF45WX

AMA

1.Buluz EC, Kaya H, Parlak C, Kara İ. Theoretical investigation of the interaction and modulatory potential of Aronia melanocarpa phytochemicals across an AMD-associated protein panel. Int. J. Sec. Metabolite. 2026;(Advanced Online Publication). https://izlik.org/JA53JF45WX

Chicago

Buluz, Emre Can, Hüseyin Kaya, Cemal Parlak, and İzzet Kara. 2026. “Theoretical Investigation of the Interaction and Modulatory Potential of Aronia Melanocarpa Phytochemicals across an AMD-Associated Protein Panel”. International Journal of Secondary Metabolite, no. Advanced Online Publication. https://izlik.org/JA53JF45WX.

EndNote

Buluz EC, Kaya H, Parlak C, Kara İ (September 1, 2026) Theoretical investigation of the interaction and modulatory potential of Aronia melanocarpa phytochemicals across an AMD-associated protein panel. International Journal of Secondary Metabolite Advanced Online Publication

IEEE

[1]E. C. Buluz, H. Kaya, C. Parlak, and İ. Kara, “Theoretical investigation of the interaction and modulatory potential of Aronia melanocarpa phytochemicals across an AMD-associated protein panel”, Int. J. Sec. Metabolite, no. Advanced Online Publication, Sept. 2026, [Online]. Available: https://izlik.org/JA53JF45WX

ISNAD

Buluz, Emre Can - Kaya, Hüseyin - Parlak, Cemal - Kara, İzzet. “Theoretical Investigation of the Interaction and Modulatory Potential of Aronia Melanocarpa Phytochemicals across an AMD-Associated Protein Panel”. International Journal of Secondary Metabolite. Advanced Online Publication (September 1, 2026). https://izlik.org/JA53JF45WX.

JAMA

1.Buluz EC, Kaya H, Parlak C, Kara İ. Theoretical investigation of the interaction and modulatory potential of Aronia melanocarpa phytochemicals across an AMD-associated protein panel. Int. J. Sec. Metabolite. 2026. Available at https://izlik.org/JA53JF45WX.

MLA

Buluz, Emre Can, et al. “Theoretical Investigation of the Interaction and Modulatory Potential of Aronia Melanocarpa Phytochemicals across an AMD-Associated Protein Panel”. International Journal of Secondary Metabolite, no. Advanced Online Publication, Sept. 2026, https://izlik.org/JA53JF45WX.

Vancouver

1.Emre Can Buluz, Hüseyin Kaya, Cemal Parlak, İzzet Kara. Theoretical investigation of the interaction and modulatory potential of Aronia melanocarpa phytochemicals across an AMD-associated protein panel. Int. J. Sec. Metabolite [Internet]. 2026 Sep. 1;(Advanced Online Publication). Available from: https://izlik.org/JA53JF45WX