Unknown

Dataset Information

0

Quantitative Structure⁻Activity Relationships for the Flavonoid-Mediated Inhibition of P-Glycoprotein in KB/MDR1 Cells.


ABSTRACT: P-glycoprotein (P-gp) serves as a therapeutic target for the development of inhibitors to overcome multidrug resistance (MDR) in cancer cells. In order to enhance the uptake of chemotherapy drugs, larger amounts of P-gp inhibitors are required. Besides several chemically synthesized P-gp inhibitors, flavonoids as P-gp inhibitors are being investigated, with their advantages including abundance in our daily diet and a low toxicity. The cytotoxicity of daunorubicin (as a substrate of P-gp) to KB/MDR1 cells and the parental KB cells was measured in the presence or absence of flavonoids. A two-dimensional quantitative structure-activity relationship (2D-QSAR) model was built with a high cross-validation coefficient (Q2) value of 0.829. Descriptors including vsurf_DW23, E_sol, Dipole and vsurf_G were determined to be related to the inhibitory activity of flavonoids. The lack of 2,3-double bond, 3'-OH, 4'-OH and the increased number of methoxylated substitutions were shown to be beneficial for the inhibition of P-gp. These results are important for the screening of flavonoids for inhibitory activity on P-gp.

SUBMITTER: Xia M 

PROVIDER: S-EPMC6539955 | biostudies-literature |

REPOSITORIES: biostudies-literature

Similar Datasets

| S-EPMC2765540 | biostudies-literature
2019-11-12 | PXD010614 | Pride
| S-EPMC6600563 | biostudies-literature
| S-EPMC3448962 | biostudies-literature
| S-EPMC5913603 | biostudies-literature
| S-EPMC5771494 | biostudies-literature
| S-EPMC2812613 | biostudies-literature
| S-EPMC3072440 | biostudies-literature
| S-EPMC4176186 | biostudies-literature
| S-EPMC3852167 | biostudies-literature