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. 2019 Apr 16;10:400. doi: 10.3389/fphar.2019.00400

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Copyright © 2019 Sachs, Döhl, Weber, Bonus, Ehlers, Fleischer, Klinger, Gohlke, Pietruszka, Schmitt and Teusch.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Comparison of binding poses of 3,4-dihydroisocoumarins in P-gp obtained by molecular docking. (A) Binding poses of compounds carrying a TBS group in the side chain [(R)-19, (S)-19] versus compounds in which the TBS group was removed [(R)-19a, (S)-19a]. (B) Binding poses of compounds that carry a hydroxy group at position 8 [(R)-16, (S)-16] versus compounds that carry a methoxy group at position 8 [(R)-16a, (S)-16a]. (C) Binding modes of compounds 3, 4, 14, 14a, and 21 in comparison to (R)-19 and (S)-19.