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. 2019 Nov 29;24(23):4369. doi: 10.3390/molecules24234369

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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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Interaction profile of amastatin (green bars represent ionized forms and yellow neutral forms) in comparison with MG756 (red for neutral amine state and blue bars representing the ionized amine) and MG770 (purple for neutral amine and dark yellow represented the ionized amine group), in terms of hydrogen bond (A), hydrophobic (B), pi-pi/pi-cation (C), and ionic interactions (D). These results represent the interaction frequency along 500 ns of molecular dynamics simulation, as described in the methods section.