Bioavailability Computations for Natural Phenolic Derivatives for Druglikeness Assessment
The main phenolic compounds in the <i>Hippophae rhamnoides</i> fruit with potential therapeutic activities are quercetin-3-<i>O</i>-rhamnoside, quercetin-3-<i>O</i>-galactoside, myricetin, rutin, luteolin, kaempferol, vitexin, gallic acid, chlorogenic acid, caffei...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-11-01
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| Series: | Chemistry Proceedings |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2673-4583/13/1/26 |
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| Summary: | The main phenolic compounds in the <i>Hippophae rhamnoides</i> fruit with potential therapeutic activities are quercetin-3-<i>O</i>-rhamnoside, quercetin-3-<i>O</i>-galactoside, myricetin, rutin, luteolin, kaempferol, vitexin, gallic acid, chlorogenic acid, caffeic acid, 7-methoxycoumarin, p-coumaric acid, and ferulic acid. Their general features recommend them for nutritional and therapeutic purposes, exploiting their neuroprotective and radioprotective effects. This study aims to investigate the potency of polyphenol-derived structures against dual tyrosine-regulated kinase, modulating neuroblastomas and glioblastomas in humans. Structural insights from the point of view of drug-like property assessment are also provided by Density Functional Theory (DFT) predictions on the lowest energy conformers, using the B3LYP/6-311G (d,p) method. |
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| ISSN: | 2673-4583 |