Integrated Molecular Docking and Network-Based Analysis Reveals Multitarget Interaction Patterns of Nutraceutical Compounds in Intervertebral Disc Degeneration
Yazarlar (6)
Ersin Guner
Ankara Numune Education And Research Hospital, Türkiye
Ankara Numune Education And Research Hospital, Türkiye
Prof. Dr. Ömer Faruk Yılmaz T.C. Sağlık Bakanlığı,, Türkiye
Dr. Öğr. Üyesi Muharrem Furkan Yüzbaşı Kahramanmaras Sütçü Imam Üniversitesi, Türkiye
Doç. Dr. Mehmet Albayrak İstanbul Rumeli Üniversitesi, Türkiye
Doç. Dr. Fatih UĞUR Kastamonu Üniversitesi, Türkiye
İbrahim Yılmaz T.C. Sağlık Bakanlığı,, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Biomedicines (Q1) | ||
| Dergi ISSN | 2227-9059 Dergi Bilgileri (2026) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 04-2026 |
| Cilt / Sayı / Sayfa | 14 / 5 / – | DOI | 10.3390/biomedicines14050983 |
| Makale Linki | https://doi.org/10.3390/biomedicines14050983 | ||
| UAK Araştırma Alanları |
Ortopedi ve Travmatoloji
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| Özet |
| Background: Intervertebral disc degeneration (IVDD) is driven by the interplay between inflammatory signaling, extracellular matrix (ECM) degradation, and impaired cellular adaptation. Although several nutraceutical compounds have been reported to exert protective effects in IVDD-related models, their multitarget mechanisms within integrated molecular networks remain incompletely characterized. Methods: An in silico framework integrating molecular docking with network-based analyses was employed to evaluate resveratrol, quercetin, melatonin, curcumin, and baicalein against a predefined panel of IVDD-associated targets, within an exploratory in silico framework. Binding affinities and interaction profiles were assessed using molecular docking, followed by protein–protein interaction (PPI) network construction, Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses, and hub gene identification. Results: Docking analyses revealed binding energies ranging from −4.59 to −13.25 kcal/mol, with curcumin and quercetin showing plausible docking poses across a subset of selected targets under the applied protocol. Network analysis showed a highly interconnected structure centered on key inflammatory regulators, including NFKB1, IL6, TNF, IL1B, STAT3, and NLRP3, together with ECM-associated components such as ACAN, COL2A1, SOX9, MMP13, and ADAMTS5. Enrichment analyses further suggested significant associations with inflammatory signaling pathways, cytokine regulation, and ECM organization. Conclusions: These findings are compatible with a distributed, multitarget interaction … |
| Anahtar Kelimeler |
| extracellular matrix remodeling | hub gene analysis | inflammatory signaling | intervertebral disc degeneration | molecular docking | network-based analysis | nutraceutical compounds | protein–protein interaction |
BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 1 |