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. 2022 Feb 23;13:843829. doi: 10.3389/fphar.2022.843829

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Copyright © 2022 Dong, Zhang, Cai, Teng, Wang, Fu, Cui, Patel, Wang and Chen.

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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The molecular modeling of ARS-1620, doxorubicin, and paclitaxel with human ABCB1. (A) The binding site of ARS-1620 (orange), doxorubicin (cyan), and paclitaxel (yellow) within human ABCB1. (B) The enlarged diagram of ARS-1620, paclitaxel, and doxorubicin within the binding site of human ABCB1. The interactions of ARS-1620 (C), doxorubicin (E), and paclitaxel (G) with the ABCB1 model in the three-dimension diagram. Ligands are shown as ball and stick mode: nitrogen—blue, oxygen—red, hydrogen—white, chloride—green, fluoride—light cyan. Interactions are indicated: hydrogen bonds—yellow dotted short line, π-π stacking—blue dotted short line. The interactions of ARS-1620 (D), doxorubicin (F), and paclitaxel (H) with the ABCB1 model in the two-dimension diagram: purple arrow hydrogen bond, green short line—π-π interaction.