Amalia Stefaniu, L. Pirvu, Lucia Pintilie, Sorin Constantin Godeanu
{"title":"Bioavailability Computations for Natural Phenolic Derivatives for Druglikeness Assessment","authors":"Amalia Stefaniu, L. Pirvu, Lucia Pintilie, Sorin Constantin Godeanu","doi":"10.3390/chemproc2023013026","DOIUrl":null,"url":null,"abstract":": The main phenolic compounds in the Hippophae rhamnoides fruit with potential therapeutic activities are quercetin-3-O -rhamnoside, quercetin-3-O -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.","PeriodicalId":504070,"journal":{"name":"Priochem 2023","volume":"30 4","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2023-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Priochem 2023","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3390/chemproc2023013026","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
: The main phenolic compounds in the Hippophae rhamnoides fruit with potential therapeutic activities are quercetin-3-O -rhamnoside, quercetin-3-O -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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