Shedding light on the puzzle of drug-membrane interactions: Experimental techniques and molecular dynamics simulations

• Tipo: Outra Publicação em Revista Científica Internacional
• Data: 2017

Autores

Lopes, D (Autor) Outra; Jakobtorweihen, S (Autor) Outra; Nunes, C (Autor) Outra; Sarmento, B (Autor) Outra; Salette Reis (Autor) FFUP

Revista

Título: Progress in Lipid Research

Vol. 65

Páginas: 24-44

ISSN: 0163-7827

Editora: Elsevier

Indexação

ISI Web of Knowledge - 19 Citações

Scopus - 38 Citações

Outras Informações

ID Authenticus: P-00M-G80

DOI: 10.1016/j.plipres.2016.12.001

Abstract (EN): 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 21