Coarse-Grained Molecular Dynamics (CG-MD) Simulation of the Encapsulation of Dexamethasone in PSS/PDDA Layer-by-Layer As
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Research Article Theme: Modeling and Simulations of Drug Product Manufacturing Unit Operations Guest Editors: Alexander Russell and Maxx Capece
Coarse-Grained Molecular Dynamics (CG-MD) Simulation of the Encapsulation of Dexamethasone in PSS/PDDA Layer-by-Layer Assembled Polyelectrolyte Nanocapsules Daniel P. Otto1 and Melgardt M. de Villiers2,3
Received 13 July 2020; accepted 7 October 2020
Experimental studies have reported the fundamental and applied science Abstract. aspects of polyelectrolyte (PE) layer-by-layer (LbL) self-assembly. LbL nanocoating is a simple and robust technique that can be used to modify the surface properties of nearly any material. These modifications take place by adsorption of mere nanometers of PE to impart previously absent properties to the nanocoated substrate. Paper manufacturing, drug delivery, and antimicrobial applications have since been developed. LbL self-assembly has become a very lucrative field of research. Computational modeling of LbL nanocoating has received limited attention. PE simulations often require significant computational resources and make computational modeling studies challenging. In this study, atomic-level PE and dexamethasone models are developed and then converted into coarse-grained (CG) models. This modeling study is based on experimental results that were previously reported. The CG models showed the effect of salt concentration and the number of PE layers on the LbL drug nanocapsule. The suitability of the model was evaluated and showed that this model can serve as a predictive tool for an LbL-nanocoated drug delivery system. It is suggested that this model can be used to simulate LbL drug delivery systems before the experimental evaluation of the real systems take place. KEY WORDS: layer-by-layer; polyelectrolyte; coarse-grained molecular dynamics; MARTINI; encapsulation.
INTRODUCTION Layer-by-layer (LbL) self-assembly has inspired numerous avenues of research and is a very active field in drug delivery (1). The underlying mechanism of LbL self-assembly Guest Editors: Alexander Russell and Maxx Capece Electronic supplementary material The online version of this article (https://doi.org/10.1208/s12249-020-01843-5) contains supplementary material, which is available to authorized users. 1
Research Focus Area for Chemical Resource Beneficiation, Laboratory for Analytical Services, North-West University, 11 Hoffman Street, 2531, Potchefstroom, South Africa. 2 School of Pharmacy, University of Wisconsin–Madison, 777 Highland Avenue, Madison, Wisconsin 53705, USA. 3 To whom correspondence should be addressed. (e–mail: [email protected]) Abbreviations: P, Polyelectrolyte; LbL, Layer-by-layer; CG, Coarsegrained; AA-MD, All-atomistic molecular dynamics; PSS, Poly(styrene-4-sulfonate); PAH, Poly(allylamine hydrochloride); DPD, Dissipative particle dynamics.; PDDA, Poly(diallyldimethylammonium); FH, Flory-Huggins theory; VdW, Van der Waals; CED, Cohesive energy density; NH, Nosé-Hoover.
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