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. 2019 Sep 9;11(9):1336. doi: 10.3390/cancers11091336

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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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X-linked inhibitor of apoptosis protein (XIAP) as a molecular target of Piper genus-derived compounds. (A) Molecular docking and (C) dynamics analysis of embelin (orange), erioquinol (green), eriopodol A (purple) and gibbilimbol B (blue) in complex with the baculovirus IAP repeat (BIR)-3 domain of XIAP (PDB code 5C83). Interacting residues are displayed in wireframe, hydrogen bonds are displayed in yellow dot lines and π-π stacking interactions are displayed in blue dot lines. (B) Protein-ligand root mean square deviation (RMSD) trajectory of the atomic positions for ligands (red, Lig fit Prot) and the receptor (blu, C⍺ positions) BIR-3 domain of XIAP, for the dynamics trajectory of 50 ns.