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. 2022 Jul 6;23(14):7505. doi: 10.3390/ijms23147505

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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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(a) general reaction mechanism for AS101 and its analogue in presence of water (X stands for halide ligands) and (b) computed reaction profiles for the hydrolysis of AS101 and its bromide and iodide derivatives. Gibbs free energy (GFE) values in kcal/mol are displayed. R, RA, TS, PA, Int, and P stand for reactant, reactant-adduct, transition state, product-adduct, intermediate, and product, respectively. Color scheme for the 3D structures above: Te (violet), Cl/Br/I (green), O (red), C (grey), and H (white).