Bioinformatic analysis of highly consumed phytochemicals as P-gp binders to overcome drug-resistance.

ABSTRACT:

Background and purpose

P-glycoprotein (P-gp) is an adenosine triphosphate (ATP)-dependent membrane efflux pump for protecting cells against xenobiotic compounds. Unfortunately, overexpressed P-gp in neoplastic cells prevents cell entry of numerous chemotherapeutic agents leading to multidrug resistance (MDR). MDR cells may be re-sensitized to chemotherapeutic drugs via P-gp inhibition/modulation. Side effects of synthetic P-gp inhibitors encouraged the development of natural products.

Experimental approach

Molecular docking and density functional theory (DFT) calculations were used as fast and accurate computational methods to explore a structure binding relationship of some dietary phytochemicals inside distinctive P-gp binding sites (modulatory/inhibitory). For this

SUBMITTER: Rajaei N 

PROVIDER: S-EPMC10568960 | biostudies-literature | 2023 Sep-Oct

REPOSITORIES: biostudies-literature