| Title: | Mechanistic insights into biological activities of polyphenolic compounds from rosemary obtained by inverse molecular docking |
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| Authors: | ID Lešnik, Samo (Author)
ID Bren, Urban (Author) |
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| Files: |  foods-11-00067-v2.pdf (65,93 MB)
MD5: B52000858EE3E8BE9B6066A30FA94B09
 https://www.mdpi.com/2304-8158/11/1/67
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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: | Rosemary (Rosmarinus officinalis L.) represents a medicinal plant known for its various
health-promoting properties. Its extracts and essential oils exhibit antioxidative, anti-inflammatory,
anticarcinogenic, and antimicrobial activities. The main compounds responsible for these effects are
the diterpenes carnosic acid, carnosol, and rosmanol, as well as the phenolic acid ester rosmarinic
acid. However, surprisingly little is known about the molecular mechanisms responsible for the
pharmacological activities of rosemary and its compounds. To discern these mechanisms, we performed a large-scale inverse molecular docking study to identify their potential protein targets. Listed
compounds were separately docked into predicted binding sites of all non-redundant holo proteins
from the Protein Data Bank and those with the top scores were further examined. We focused on
proteins directly related to human health, including human and mammalian proteins as well as
proteins from pathogenic bacteria, viruses, and parasites. The observed interactions of rosemary
compounds indeed confirm the beforementioned activities, whereas we also identified their potential
for anticoagulant and antiparasitic actions. The obtained results were carefully checked against the
existing experimental findings from the scientific literature as well as further validated using both
redocking procedures and retrospective metrics. |
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| Keywords: | rosemary, inverse molecular docking, carnosol, carnosic acid, rosmanol, rosmarinic acid |
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| Publication status: | Published |
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| Publication version: | Version of Record |
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| Submitted for review: | 03.12.2021 |
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| Article acceptance date: | 24.12.2021 |
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| Publication date: | 28.12.2021 |
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| Publisher: | MDPI AG |
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| Year of publishing: | 2022 |
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| Number of pages: | 27 str. |
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| Numbering: | Vol. 11, iss. 1 |
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| PID: | 20.500.12556/DKUM-92465  |
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| UDC: | 577 |
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| ISSN on article: | 2304-8158 |
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| COBISS.SI-ID: | 91908355 |
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| DOI: | 10.3390/foods11010067 |
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| Copyright: | © 2021 by the authors |
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| Publication date in DKUM: | 10.04.2025 |
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| Views: | 0 |
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| Downloads: | 7 |
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| Metadata: |    |
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| Categories: | Misc.
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