| Title: | Inverse molecular docking elucidating the anticarcinogenic potential of the hop natural product xanthohumol and its metabolites |
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| Authors: | ID Kores, Katarina (Author)
ID Kolenc, Zala (Author)
ID Furlan, Veronika (Author)
ID Bren, Urban (Author) |
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| Files: |  foods-11-01253-v2.pdf (2,80 MB)
MD5: A68A4864C57AB64F685041A508610FF3
 https://www.mdpi.com/2304-8158/11/9/1253
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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: | Natural products from plants exert a promising potential to act as antioxidants, antimicrobials, anti-inflammatory, and anticarcinogenic agents. Xanthohumol, a natural compound from hops, is indeed known for its anticarcinogenic properties. Xanthohumol is converted into three metabolites: isoxanthohumol (non-enzymatically) as well as 8- and 6-prenylnaringenin (enzymatically). An inverse molecular docking approach was applied to xanthohumol and its three metabolites to discern their potential protein targets. The aim of our study was to disclose the potential protein
targets of xanthohumol and its metabolites in order to expound on the potential anticarcinogenic
mechanisms of xanthohumol based on the found target proteins. The investigated compounds were
docked into the predicted binding sites of all human protein structures from the Protein Data Bank,
and the best docking poses were examined. Top scoring human protein targets with successfully
docked compounds were identified, and their experimental connection with the anticarcinogenic
function or cancer was investigated. The obtained results were carefully checked against the existing
experimental findings from the scientific literature as well as further validated using retrospective
metrics. More than half of the human protein targets of xanthohumol with the highest docking scores
have already been connected with the anticarcinogenic function, and four of them (including two
important representatives of the matrix metalloproteinase family, MMP-2 and MMP-9) also have a
known experimental correlation with xanthohumol. Another important protein target is acyl-protein
thioesterase 2, to which xanthohumol, isoxanthohumol, and 6-prenylnaringenin were successfully
docked with the lowest docking scores. Moreover, the results for the metabolites show that their
most promising protein targets are connected with the anticarcinogenic function as well. We firmly
believe that our study can help to elucidate the anticarcinogenic mechanisms of xanthohumol and its
metabolites as after consumption, all four compounds can be simultaneously present in the organism. |
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| Keywords: | xanthohumol, metabolites, inverse molecular docking, anticarcinogenic effects |
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| Publication status: | Published |
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| Publication version: | Version of Record |
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| Submitted for review: | 29.03.2022 |
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| Article acceptance date: | 25.04.2022 |
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| Publication date: | 26.04.2022 |
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| Publisher: | MDPI AG |
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| Year of publishing: | 2022 |
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| Number of pages: | 17 str. |
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| Numbering: | Vol. 11, iss. 9 |
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| PID: | 20.500.12556/DKUM-92466  |
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| UDC: | 577 |
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| ISSN on article: | 2304-8158 |
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| COBISS.SI-ID: | 106275075 |
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| DOI: | 10.3390/foods11091253 |
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| Copyright: | © 2022 by the authors |
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| Publication date in DKUM: | 10.04.2025 |
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| Views: | 158 |
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| Downloads: | 9 |
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| Metadata: |    |
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| Categories: | Misc.
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