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. 2022 Jul 29;27(15):4854. doi: 10.3390/molecules27154854

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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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Selected frame captures from the MD simulation of the docked Neprilysin-BisA complex, indicating the drug was stably bound. MD was carried out using an NPT ensemble with periodic boundaries at 311 K, including explicit transferable intermolecular potential with 3 points (TIP3P) solvation at liquid density (0.997 g/cc) using AMBER14 parameters (see http://www.yasara.org, accessed on 28 July 2022). Sodium and chloride ions were added at physiological concentration (0.9 wt%) with an excess of either ion used to maintain system neutrality. The average RMSD for the BisA drug was 1.20 Å over the time range of from 1 ns to 39.7 ns, indicating it was stably bound in the zinc pocket. Lower graphic shows the drug RMSD and overall system energy as a function of the MD simulation time.