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Molecular Structuring and Phase Transition of Lipid-Based Formulations upon Water Dispersion: A Coarse-Grained Molecular Dynamics Simulation Approach
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmacy.
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmacy.
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmacy.ORCID iD: 0000-0002-8917-2612
2017 (English)In: Molecular Pharmaceutics, ISSN 1543-8384, E-ISSN 1543-8392, Vol. 14, no 12, p. 4145-4153Article in journal (Refereed) Published
Abstract [en]

The internal molecular structure of lipid-based formulations (LBFs) is poorly understood. In this work we aimed at establishing coarse-grained molecular dynamics simulations as a tool for rapid screening and investigation of the internal environment of these formulations. In order to study complex LBFs composed of different kinds of lipids we simulated a number of systems containing either medium-chain or long-chain lipids with varying proportions of tri-, di-, and monoglycerides. Structural and dynamic measurements and analyses identified that the internal environment in a mixture of lipids was locally ordered even in the absence of water, which might explain some of the previously reported effects on drug solubility in these systems. Further, phase changes occurring upon water dispersion are well captured with coarse-grained simulations. Based on these simulations we conclude that the coarse-grained methodology is a promising in silico approach for rapid screening of structures formed in complex formulations. More importantly it facilitates molecular understanding of interactions between excipients and water at a feasible time scale and, hence, opens up for future virtual drug formulation studies.

Place, publisher, year, edition, pages
2017. Vol. 14, no 12, p. 4145-4153
National Category
Pharmaceutical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-332975DOI: 10.1021/acs.molpharmaceut.7b00397ISI: 000417342400003PubMedID: 28799773OAI: oai:DiVA.org:uu-332975DiVA, id: diva2:1154668
Funder
Swedish Research Council, 2014-3309EU, European Research Council, 638965Available from: 2017-11-03 Created: 2017-11-03 Last updated: 2018-03-08Bibliographically approved

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Larsson, PerAlskär, Linda C.Bergström, Christel

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