| Title: | Mechanistic insights of polyphenolic compounds from rosemary bound to their protein targets obtained by molecular dynamics simulations and free-energy calculations |
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| Authors: | ID Lešnik, Samo (Author)
ID Jukič, Marko (Author)
ID Bren, Urban (Author) |
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| Files: |  foods-12-00408.pdf (2,99 MB)
MD5: CBD6804ED793490DF9346A1308D429E7
 https://www.mdpi.com/2304-8158/12/2/408
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| Language: | English |
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| Work type: | Scientific work |
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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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| Keywords: | rosemary, carnosic acid, carnosol, rosmanol, rosmarinic acid, polyphenols, molecular docking, molecular dynamics simulations, linear interaction energy calculations, water-mediated hydrogen-bonds, HIV-1 protease, K-RAS protein, factor X |
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| Publication status: | Published |
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| Publication version: | Version of Record |
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| Submitted for review: | 05.12.2022 |
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| Article acceptance date: | 12.01.2023 |
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| Publication date: | 14.01.2023 |
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| Publisher: | MDPI |
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| Year of publishing: | 2023 |
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| Number of pages: | Str. 1-20 |
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| Numbering: | Letn. 12, št. 2, št. članka 408 |
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| PID: | 20.500.12556/DKUM-88418  |
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| UDC: | 577 |
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| ISSN on article: | 2304-8158 |
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| COBISS.SI-ID: | 137937411 |
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| DOI: | 10.3390/foods12020408 |
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| Publication date in DKUM: | 22.04.2024 |
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| Views: | 185 |
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| Downloads: | 29 |
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| Metadata: |    |
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| Categories: | Misc.
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