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Explore the role of fermented soy bioactives in influencing anti-aging mechanisms by evaluating key molecular targets.

March 5, 2026SHILAP Revista de lepidopterología0 citationsOpen Access

Computational evaluation of soy-derived isoflavones, polyamines, and anthocyanins as multi-target modulators in anti-aging pathways

SNSiti Nurmilah AFAndri Frediansyah YCYana Cahyana

Key Points

Explore the role of fermented soy bioactives in influencing anti-aging mechanisms by evaluating key molecular targets.
Performed bibliometric mapping of literature on soy bioactives and aging pathways.
Curated bioactive compounds (isoflavones, anthocyanins, polyamines) from PubChem.
Conducted molecular docking against targets mTOR, iNOS, and ROS1 using consensus protocols.
Validated docking protocols with RMSD analysis of co-crystallized ligands.
Simulated molecular dynamics for 100 ns to assess binding stability.
Equol had the strongest predicted binding to mTOR (ΔG ≈ −6.36 kcal/mol).
Genistein showed strong binding to iNOS (ΔG ≈ −9.93 kcal/mol).
Delphinidin exhibited significant binding to ROS1 (ΔG ≈ −7.91 kcal/mol).
Molecular dynamics simulations supported stable binding modes for the top-ranked complexes.

Abstract

Fermented soy foods provide bioactive isoflavones, anthocyanins, and polyamines that may influence aging-related mechanisms. To justify target and compound prioritization, we first conducted a bibliometric mapping of the recent literature linking fermented soy bioactives to aging pathways, which supported focusing on mTOR (nutrient sensing/autophagy), iNOS (inflammaging), and ROS1 (kinase/redox-relevant signaling) as structurally tractable targets with available co-crystal data. Isoflavones (genistein, daidzein, glycitein, equol), anthocyanins (delphinidin, cyanidin, pelargonidin), and polyamines (spermidine, spermine, putrescine) were curated from PubChem based on reported occurrence in fermented soy matrices and profiled using SwissADME. Consensus molecular docking was performed against human mTOR (3FAP), iNOS (3E7G), and ROS1 (3ZBF), with protocol validation by redocking co-crystallized ligands (RMSD < 2 Å). Equol showed the strongest predicted binding to mTOR (ΔG ≈ −6.36 kcal/mol; Ki ≈ 21.8 μM), genistein to iNOS (ΔG ≈ −9.93 kcal/mol; Ki ≈ 0.052 μM), and delphinidin to ROS1 (ΔG ≈ −7.91 kcal/mol; Ki ≈ 1.59 μM). Molecular dynamics simulations (100 ns) provided supportive evidence of stable binding modes for the top-ranked complexes. These results are hypothesis-generating; physiological relevance at dietary exposure levels remains uncertain, and no mixture/synergy effects were tested, warranting experimental validation.

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