Flavonoids were well-known for their considerable in vitro bioactivities and poor oral *** better understand the biological fate of flavonoids,virtual combinatorial chemistry,3D molecular fields and Partial Least Squa...
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Flavonoids were well-known for their considerable in vitro bioactivities and poor oral *** better understand the biological fate of flavonoids,virtual combinatorial chemistry,3D molecular fields and Partial Least Square-Data Discrimination(PLSDA) analysis were utilized to virtually predict the Caco-2.cells permeability of flavone *** on our preliminary results,two basic rules were concluded.(1) Hydroxylations commonly hinder the Caco-2.cells permeation of flavone aglycones,while hydroxyl-methylations help recover Caco-2.cells penetration;(2. Either hydroxylations or methoxylations on the B-ring of flavone aglycones possibly the most hinders the Caco-2.cells *** though the reported data of a specific flavone aglycone was highly variable in different publications, rule 1 had been greatly approved by reports with purposeful study ***,to date,there was not enough data to support rule 2.whose rationality has to be discussed by further experiments with purposeful study design.
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