The cellular membrane as a mediator for small molecule interaction with membrane proteins

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• 作者：Christopher G. Mayne^a ; ^{cmayne2@illinois.edu" class="auth_mail" title="E-mail the corresponding author} ; Mark J. Arcario^a ; ^c ; ^d ; ^{marcar2@illinois.edu" class="auth_mail" title="E-mail the corresponding author} ; Paween Mahinthichaichan^a ; ^b ; ^{mahinth1@illinois.edu" class="auth_mail" title="E-mail the corresponding author} ; Javier L. Baylon^a ; ^c ; ^{baylonc2@illinois.edu" class="auth_mail" title="E-mail the corresponding author} ; Josh V. Vermaas^a ; ^c ; ^{vermaas2@illinois.edu" class="auth_mail" title="E-mail the corresponding author} ; Latifeh Navidpour^a ; ^{lnavid@illinois.edu" class="auth_mail" title="E-mail the corresponding author} ; Po-Chao Wen^a ; ^{pwen2@illinois.edu" class="auth_mail" title="E-mail the corresponding author} ; Sundarapandian Thangapandian^a ; ^b ; ^{sundar81@illinois.edu" class="auth_mail" title="E-mail the corresponding author} ; Emad Tajkhorshid^a ; ^b ; ^c ; ^d ; ^{emad@life.illinois.edu" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Membrane ; Membrane proteins ; Molecular dynamics ; Small molecules
• 刊名：Biochimica et Biophysica Acta (BBA)-Biomembranes
• 出版年：2016
• 出版时间：October 2016
• 年：2016
• 卷：1858
• 期：10
• 页码：2290-2304
• 全文大小：2777 K

文摘

The cellular membrane constitutes the first element that encounters a wide variety of molecular species to which a cell might be exposed. Hosting a large number of structurally and functionally diverse proteins associated with this key metabolic compartment, the membrane not only directly controls the traffic of various molecules in and out of the cell, it also participates in such diverse and important processes as signal transduction and chemical processing of incoming molecular species. In this article, we present a number of cases where details of interaction of small molecular species such as drugs with the membrane, which are often experimentally inaccessible, have been studied using advanced molecular simulation techniques. We have selected systems in which partitioning of the small molecule with the membrane constitutes a key step for its final biological function, often binding to and interacting with a protein associated with the membrane. These examples demonstrate that membrane partitioning is not only important for the overall distribution of drugs and other small molecules into different compartments of the body, it may also play a key role in determining the efficiency and the mode of interaction of the drug with its target protein. This article is part of a Special Issue entitled: Biosimulations edited by Ilpo Vattulainen and Tomasz Róg.