Preparation of Amphotericin B-Ergosterol structures and molecular simulation of water adsorption and diffusion
Graphical abstract
Introduction
Membrane technology has been widely applied to water treatment, because it is highly effective and economic for the separation of solvents or particulates from water [1]. For instance, the membrane process is used in reverse osmosis (RO) to achieve water desalination and purification [2], [3]. As the human population increases, the amount of required and supplied water that utilizes membrane processing will continue to increase. Due to the increased requirement for water, the search for higher performance membranes for separation processes will result in ever-increasing interest among scientists.
Biomimetic materials have been intensively studied for modification of their properties to enhance separation performance [4], [5], [6], [7], [8]. In order to obtain improved water mobility, Kumar et al. introduced the idea of embedding the properties of aquaporin into membranes that show exceptional water permeability [9]. Aquaporin is a type of protein channel that was discovered in 2003 by Peter Agre [10]. Aquaporin is a porous protein that resides on cell membranes to function as a selective “water channel,” and is expected to be applied to high-performance water treatment processes. The techniques involved in these structural transport properties have been widely studied in experimentation [11], [12], [13], [14], [15] and simulation [16], [17], [18], [19], [20]. However, aquaporin is very expensive and difficult to produce on a large scale. Therefore, artificial water channels using biomimetic materials have been widely studied and applied to water treatment membranes.
In recent decades, many specific materials have been considered as candidates for use as artificial water channels. For example, the structural properties and membrane performance of carbon nanotube (CNT) composite membranes were introduced in previous studies [21], [22], [23], [24]. Cyclic peptide nanotubes (CPNTs) have been designed for insertion into biological processes, and their specific nanostructures have revealed a high level of biocompatibility properties [25], [26], [27]. Gramicidin A (GA) is an ion-selective channel that can be inserted into a lipid bilayer, and it has shown water permeability that is comparable to aquaporin [28], [29], [30], [31], [32]. Besides the experimental research, theoretical study on a microscopic scale is considered a favorable method for exploring the characteristics of novel materials. Many simulation studies have investigated artificial water channels. As shown below, the mechanical and transport properties of carbon nanotubes have been explored via theoretical study [33], [34], [35], [36], [37]. The Gramicidin A channel model has been studied via molecular mechanics, dynamics simulation, and Monte Carlo technique [38], [39], [40], [41], [42]. Some theoretical studies have also been introduced to reveal the properties of cyclic peptide and their potential in biomaterials [43], [44], [45], [46], [47], [48]. The above studies have provided much useful information and have shown great agreement with the experimental data, which proves that molecular simulation is feasible as a method to design and analyze novel artificial water channels.
In this study, two models of Amphotericin B-Ergosterol (AmBEr) channels, single-layer channel (SLC) and double-layer channel (DLC), were constructed and explored. First, intermolecular and intramolecular properties were simulated via MD techniques. Second, simulated hydrogen bonds and adsorption site snapshots were analyzed to reflect the affinity between water molecules and channel surfaces. Finally, MD techniques were used to explore water diffusion, and Monte Carlo (MC) simulation was introduced to study water sorption behaviors. All these analytical tools were used to study SLC and DLC AmBEr models in this work. Simulated permeability can be calculated via the values of diffusivity and solubility. Thus, the simulated permeabilities of different models can be compared to understand the transport mechanisms. Further, from previous studies, Amphotericin B was proved that it can enhance water transport performance in membrane separation processes [49], [50], [51], [52]. Therefore, this kind of artificial water channel had a high potential for designing next generation biomimetic membranes.
In short, the objective of this work was to use molecular simulation to evaluate the difference in structural properties and compare the performances of SLC and DLC AmBEr simulation models. The results showed similar structural characteristics but indicated slightly different transport mechanisms. The details are discussed in the following sections.
Section snippets
Simulation method
This study was focused on an Amphotericin B-Ergosterol (AmBEr) channel model, and included the construction, structures, adsorption, and transport behaviors of water molecules. The difference between the two forms of the AmBEr model, SLC and DLC, was also explored in this work. In order to analyze the characteristics of the AmBEr channel, both simulation models were created using the MD simulation procedure. Furthermore, three essential features of this work, channel structure, sorption and
Model validation
To confirm the feasibility of all the molecular models in this work, some specific properties of the two types of channel models (SLC and DLC) were explored. These properties are helpful in validating the correctness and applicability of the simulation. Both SLC and DLC AmBEr models were constructed for validation before further exploration. The equilibrated structures of these two models of channels were achieved using MD simulation and NVT ensemble calculation. Simulation research that
Conclusion
The structural characteristics and transport behaviors of the two types of AmBEr channel models were thoroughly analyzed via MD and MC simulations. The intramolecular properties of the amphotericin B subunits and the intermolecular interaction between amphotericin B and ergosterol monomers were explored for model validation. The results illustrated the feasibility of the model construction method and validate the simulation model in this study. The channel morphology and calculated internal
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