期刊
PROGRESS IN LIPID RESEARCH
卷 65, 期 -, 页码 24-44出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.plipres.2016.12.001
关键词
Drug-membrane interactions; Biophysics; Molecular dynamics simulations; Membrane models; Therapeutic and toxic effects
资金
- Fundacao para a Ciencia e a Tecnologia (FCT) [PD/BD/105957/2014, SFRH/BPD/81963/2011]
- FCT - Fundacao para a Ciencia e a Tecnologia
- Programa Operacional Capital Humano (POCH), BiotechHealth Programme (Doctoral Programme on Cellular and Molecular Biotechnology Applied to Health Sciences) [PD/00016/2012]
- European Union (FEDER funds) [POCI/01/0145/FEDER/007728]
- National Funds (FCT/MEC, Fundacao para a Ciencia e a Tecnologia and Ministerio da Educacao e Ciencia) [PT2020 UID/MULTI/04378/2013]
- Fundação para a Ciência e a Tecnologia [PD/BD/105957/2014] Funding Source: FCT
Lipid membranes work as barriers, which leads to inevitable drug-membrane interactions in vivo. These interactions affect the pharmacokinetic properties of drugs, such as their diffusion, transport, distribution, and accumulation inside the membrane. Furthermore, these interactions also affect their pharmacodynamic properties with respect to both therapeutic and toxic effects. Experimental membrane models have been used to perform in vitro assessment of the effects of drugs on the biophysical properties of membranes by employing different experimental techniques. In in silico studies, molecular dynamics simulations have been used to provide new insights at an atomistic level, which enables the study of properties that are difficult or even impossible to measure experimentally. Each model and technique has its advantages and disadvantages. Hence, combining different models and techniques is necessary for a more reliable study. In this review, the theoretical backgrounds of these (in vitro and in silico) approaches are presented, followed by a discussion of the pharmacokinetic and pharmacodynamic properties of drugs that are related to their interactions with membranes. All approaches are discussed in parallel to present for a better connection between experimental and simulation studies. Finally, an overview of the molecular dynamics simulation studies used for drug-membrane interactions is provided. (C) 2016 Elsevier Ltd. All rights reserved.
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