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. 2021 Jan 12;26(2):358. doi: 10.3390/molecules26020358

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© 2021 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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Docking of steroids derivatives to T. cruzi and human G6PDH. Catalytic model of TcG6PDH (left side) and HsG6PDH (right side), NADP⁺ and G6P are shown in orange sticks. (A,B) with bound epiandrosterone (yellow balls and sticks), (C,D) compound 1 (cyan balls and sticks), (E,F) compound 2 (green smudge balls and sticks), (G,H) compound 3 (deep teal balls and sticks). The N-terminal Rossmann-fold and the C-terminal dimerization domain of TcG6PDH is shown as surfaces colored in light-gray and wheat color, respectively. Residues involved in steroid binding to TcG6PDH: D79, L80, K83, K84 and R408 are depicted with green sticks in (A,C,E,G).