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. 2019 Feb 15;24(4):707. doi: 10.3390/molecules24040707

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© 2019 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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(A) Ribbon representation for the P-glycoprotein (P-gp) model and control/tested molecules docked to the transmembrane domains (TMD, top) and nucleotide binding domain (NBD, bottom). (B) Detailed view of the P-gp inhibitor, verapamil (green sticks), and tested xanthone OX2 (blue sticks) on the drug binding site on the interface of the TMDs. (C) Detailed view of the P-gp activator, coelenteramide (orange sticks), and tested xanthone OX2 (blue sticks) on the drug binding site on the interface of the TMDs. (D) Detailed view of the P-gp inhibitor, baicalein (yellow sticks), and test xanthone OX2 (blue sticks) on the NBD. Polar interactions are represented as yellow broken lines and evolved residues are labelled. Residues involved in stacking interactions are represented in sticks and labelled in italics.