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. 2022 Aug 4;14(8):1631. doi: 10.3390/pharmaceutics14081631

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© 2022 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 (https://creativecommons.org/licenses/by/4.0/).

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Two proposed inclusion complex models: econazole–HP-β-CD complex in a 2:1 ratio with the two drugs entering the same side of the cyclodextrin (A), and econazole–HP-β-CD complex in a 2:1 ratio with the two drugs on the opposite side of the cyclodextrin (B). Econazole carbon atoms are in pink (Eco-1) and purple (Eco-2). HP-β-CD is represented as a molecular surface. (C) is the final complex model for complex 4B. Eco-1 (pink) remained inside the cyclodextrin while Eco-2 (purple) approached the complex from the same side. Water molecules from the simulation environments have been removed for the clarity of the image.