title: [Study on structure-activity relationship of flavonoids' multidrug resistance-associated protein inhibitory activity].
abstract: To study the quantitative structure-activity relationship (QSAR) between the stuctures of 29 flavonoids and the inhibitory activity of their multidrug resistance-associated protein (MRP) 1 and 2 by using the comparative molecular similarity index analysis (CoMSIA). By studying the impact of the combination of different molecular force fields, researchers obtained the molecular force fields that played an important role in inhibiting the activity of MRP1 and MRP2, built the optimized QSAR model, and discussed the structural modification method for flavonoids' multidrug resistance-associated protein inhibitor. The results of the study could not only provide the guidance for new drug R&D, but also help partially discuss the synergy mechanism between MRP1 and MRP2 receptors and traditional Chinese medicines containing flavonoids.
authors.forename: Lian-Sheng
authors.initials: LS
authors.lastname: Qiao
authors.forename: Yu-Su
authors.initials: YS
authors.lastname: He
authors.forename: Yan-Ling
authors.initials: YL
authors.lastname: Zhang
mesh_terms: D004365:Drugs, Chinese Herbal / Q000737:chemistry* / Q000494:pharmacology; D005419:Flavonoids / Q000737:chemistry* / Q000494:pharmacology; D006801:Humans; D008958:Models, Molecular; D027425:ATP-Binding Cassette, Sub-Family C Proteins / Q000037:antagonists & inhibitors* / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004365:Drugs, Chinese Herbal; D005419:Flavonoids; D027425:ATP-Binding Cassette, Sub-Family C Proteins