Identification of molecular fingerprints of natural products for the inhibition of breast cancer resistance protein (BCRP).

Background: Extensive research over the past several decades, explored that the natural compounds contain different plant secondary metabolites and have the potential to inhibit breast cancer resistance protein (BCRP).

Purpose: To identify crucial molecular fingerprints of some natural products for the inhibition of breast cancer resistance protein and also to screen out some potent natural BCRP inhibitors.

Study Design: Multiple modelling strategies were applied with three main mottos: (a) Generation of robust classification models to identify the linear and non-linear relationships among the natural compounds and the inhibition of BCRP, (b) Identification of important structural fingerprints that modulate BCRP inhibition and screening of natural database to find the probable hit molecules, (c) Comprehensive ligand-receptor interactions analysis of those against the putative breast cancer resistant protein through molecular docking analysis.