Molecular simulation of a modified amphotericin B-Ergosterol artificial water channel to evaluate structure and water molecule transport performance

• Published in: Journal of membrane science Vol. 583; pp. 49 - 58
• Main Authors: Wu, Hao-Chen, Yoshioka, Tomohisa, Nakagawa, Keizo, Shintani, Takuji, Saeki, Daisuke, Matsuyama, Hideto
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.08.2019
• Subjects: Amphotericin B; Molecular dynamic; Water channel; Water transport; Water transport; Amphotericin B; Water channel; Molecular dynamic
• ISSN: 0376-7388; 1873-3123
• DOI: 10.1016/j.memsci.2019.04.021

Molecular simulation was adopted to investigate and compare the water-channel performance of a common Amphotericin B_Ergosterol (AmBEr) model with that of two hydrophobically modified Amphotericin B_Ergosterol (C3deOAmBEr) models. Structural characteristics and transport performances were also examined. The energy levels of the simulation models were explored to determine the stability of each channel. The hydrogen bonds between the Amphotericin B monomers and the water molecules within each channel illustrated the affinity of the channel water. Molecular dynamics (MD) and Monte Carlo (MC) methods were adopted to investigate the diffusion and sorption behaviors of the water molecule transport performance, respectively. Furthermore, the effect of modification was studied to reveal the features of the modified channel simulation model. In the case of the modified C3deOAmBEr model, the results indicated that modification led to hydrophobic properties in the channel. Although modification reduced the attractive forces and led to lower adsorbability within the channel, the special structure of the Amphotericin B monomer showed interesting results. In the case of the modified model, the hydrophilic entrance of the channel contributed to the attraction of water molecules, which facilitated a high level of water permeability. The MD and MC simulation methods enabled an illustration of the properties and performance on a microscopic level. [Display omitted] •Amphotericin B-Ergosterol channel has a high potential as a candidate of the artificial water channel.•Modification enhanced the hydrophobic property of C3deOAmB led to high the water transport performance.•Modified Amphotericin B-Ergosterol channel showed relatively better water permeation performance.