| Title: | Insights into molecular mechanisms of polyphenolic compounds from Helichrysum italicum by inverse molecular docking fingerprint approach |
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| Authors: | ID Furlan, Veronika (Author)
ID Ravnik, Vid (Author)
ID Bren, Urban (Author)
ID Jukič, Marko (Author) |
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| Files: |  pharmaceuticals-19-00647.pdf (1,02 MB)
MD5: A1B29DCD955F3EF106F6D23FC22A8371
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| Language: | English |
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| Work type: | Article |
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| Typology: | 1.01 - Original Scientific Article |
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| Organization: | FKKT - Faculty of Chemistry and Chemical Engineering
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| Abstract: | Background/Objectives: Natural compounds occupy a pharmacologically rich chemical space, characterized by abundant scaffolds, extensive functional group elaboration, and defined stereochemistry. In this context, Helichrysum italicum, aMediterranean medicinal plant, represents a valuable source of polyphenols with multiple biological and pharmacological activities.Methods: Here, we introduce an inverse molecular docking fingerprint approach to systematically investigate eight major Helichrysum italicum polyphenols, including α-pyrones (arzanol, ethylpyrone), flavonols (gnaphaliin, kaempferol, quercetin), and flavanones (naringenin, pinocembrin, hesperetin). More than 40,000 human protein structures from the Protein Data Bank were screened to generate target-based inverse docking score fingerprints for each compound. Results: Hierarchical clustering of these fingerprints revealed shared binding patterns among structurally related polyphenols and enabled hypothesis generation regarding potential synergistic effects. Notably, favorable interactions were identified with PPARG and CARM1, supporting therapeutic relevance in inflammation and cancer, alongside additional targets associated with neurodegeneration and bone metabolism. Conclusions: This study establishes inverse docking fingerprints as a robust, mechanism-oriented method for natural product research and highlights Helichrysum italicum polyphenols as starting points for medicinal chemistry and drug discovery |
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| Keywords: | Helichrysum italicum, polyphenolic compounds, protein targets, inverse molecular docking fingerprints, molecular mechanisms, synergistic effects, mode of action, biological effects |
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| Publication status: | Published |
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| Publication version: | Version of Record |
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| Submitted for review: | 08.04.2026 |
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| Article acceptance date: | 17.04.2026 |
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| Publication date: | 21.04.2026 |
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| Publisher: | MDPI |
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| Year of publishing: | 2026 |
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| Number of pages: | 29 str. |
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| Numbering: | Vol. 19, iss. 4, [article no.] 647 |
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| PID: | 20.500.12556/DKUM-97898  |
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| UDC: | 615.38 |
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| ISSN on article: | 1424-8247 |
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| COBISS.SI-ID: | 276107011 |
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| DOI: | 10.3390/ph19040647 |
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| Copyright: | © 2026 by the authors |
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| Publication date in DKUM: | 23.04.2026 |
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| Views: | 158 |
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| Downloads: | 11 |
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| Metadata: |    |
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| Categories: | Misc.
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