{"id":538,"date":"2018-05-13T11:28:02","date_gmt":"2018-05-13T09:28:02","guid":{"rendered":"http:\/\/www.unilim.fr\/ippritt-dev\/?p=538"},"modified":"2018-05-13T11:28:02","modified_gmt":"2018-05-13T09:28:02","slug":"in-silico-pharmacology-drug-membrane-partitioning-and-crossing","status":"publish","type":"post","link":"https:\/\/www.unilim.fr\/p-and-t\/en\/2018\/05\/13\/in-silico-pharmacology-drug-membrane-partitioning-and-crossing\/","title":{"rendered":"In silico pharmacology: Drug membrane partitioning and crossing"},"content":{"rendered":"<p>Over the past decade, molecular dynamics (MD) simulations have become particularly powerful to rationalize drug insertion and partitioning in lipid bilayers. MD simulations efficiently support experimental evidences, with a comprehensive understanding of molecular interactions driving insertion and crossing. Prediction of drug partitioning is discussed with respect to drug families (anesthetics; \u03b2-blockers; <a title=\"Learn more about Non-steroidal anti-inflammatory drugs\" href=\"https:\/\/www.sciencedirect.com\/topics\/pharmacology-toxicology-and-pharmaceutical-science\/non-steroidal-anti-inflammatory-drugs\">non-steroidal anti-inflammatory drugs<\/a>; antioxidants; antiviral drugs; antimicrobial peptides). To accurately evaluate passive permeation coefficients turned out to be a complex theoretical challenge; however the recent methodological developments based on biased MD simulations are particularly promising. Particular attention is paid to membrane composition (<em>e.g.<\/em>, presence of cholesterol), which influences drug partitioning and permeation. Recent studies concerning <em>in silico<\/em> models of membrane proteins involved in <a title=\"Learn more about Drug Transport\" href=\"https:\/\/www.sciencedirect.com\/topics\/pharmacology-toxicology-and-pharmaceutical-science\/drug-transport\">drug transport<\/a> (influx and efflux) are also reported here. These studies have allowed gaining insight in drug efflux by, e.g., ABC transporters at an atomic resolution, explicitly accounting for the mandatory forces induced by the surrounded lipid bilayer. Large-scale conformational changes were thoroughly analyzed.<\/p>\n<p><strong>Authors<\/strong><a class=\"author size-m workspace-trigger\" href=\"https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S1043661816304819#!\" name=\"baut0005\"><\/a><\/p>\n<p class=\"p1\">Florent Di Meo, Gabin Fabre, Karel Berka, Tahani Ossman, Benjamin Chantemargue, Mark\u00e9ta Paloncy\u0301ov\u00e1,<span class=\"s1\">\u00a0<\/span>Pierre Marquet,<span class=\"s1\">\u00a0<\/span>Michal Otyepka<span class=\"s1\">\u00a0<\/span>and Patrick Trouillas<\/p>\n<p><strong>For more information<\/strong><\/p>\n<p><a href=\"https:\/\/doi.org\/10.1016\/j.phrs.2016.06.030\">10.1016\/j.phrs.2016.06.030\u00a0<\/a>or <a href=\"mailto:patrick.trouillas@unilim.fr\">patrick.trouillas@unilim.fr<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Over the past decade, molecular dynamics (MD) simulations have become particularly powerful to rationalize drug insertion and partitioning in lipid bilayers. MD simulations efficiently support experimental evidences, with a comprehensive understanding of molecular interactions driving insertion and crossing. Prediction of drug partitioning is discussed with respect to drug families (anesthetics; \u03b2-blockers; non-steroidal anti-inflammatory drugs; antioxidants; [&hellip;]<\/p>\n","protected":false},"author":120,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"quote","meta":{"footnotes":""},"categories":[1],"tags":[],"class_list":["post-538","post","type-post","status-publish","format-quote","hentry","category-news","post_format-post-format-quote"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v26.5 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>In silico pharmacology: Drug membrane partitioning and crossing - Pharmacologie &amp; Transplantation<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.unilim.fr\/p-and-t\/en\/2018\/05\/13\/in-silico-pharmacology-drug-membrane-partitioning-and-crossing\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"In silico pharmacology: Drug membrane partitioning and crossing - Pharmacologie &amp; Transplantation\" \/>\n<meta property=\"og:description\" content=\"Over the past decade, molecular dynamics (MD) simulations have become particularly powerful to rationalize drug insertion and partitioning in lipid bilayers. MD simulations efficiently support experimental evidences, with a comprehensive understanding of molecular interactions driving insertion and crossing. Prediction of drug partitioning is discussed with respect to drug families (anesthetics; \u03b2-blockers; non-steroidal anti-inflammatory drugs; antioxidants; [&hellip;]\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.unilim.fr\/p-and-t\/en\/2018\/05\/13\/in-silico-pharmacology-drug-membrane-partitioning-and-crossing\/\" \/>\n<meta property=\"og:site_name\" content=\"Pharmacologie &amp; Transplantation\" \/>\n<meta property=\"article:published_time\" content=\"2018-05-13T09:28:02+00:00\" \/>\n<meta name=\"author\" content=\"dimep01\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Written by\" \/>\n\t<meta name=\"twitter:data1\" content=\"dimep01\" \/>\n\t<meta name=\"twitter:label2\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data2\" content=\"1 minute\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"WebPage\",\"@id\":\"https:\/\/www.unilim.fr\/p-and-t\/en\/2018\/05\/13\/in-silico-pharmacology-drug-membrane-partitioning-and-crossing\/\",\"url\":\"https:\/\/www.unilim.fr\/p-and-t\/en\/2018\/05\/13\/in-silico-pharmacology-drug-membrane-partitioning-and-crossing\/\",\"name\":\"In silico pharmacology: Drug membrane partitioning and crossing - Pharmacologie &amp; Transplantation\",\"isPartOf\":{\"@id\":\"https:\/\/www.unilim.fr\/p-and-t\/#website\"},\"datePublished\":\"2018-05-13T09:28:02+00:00\",\"author\":{\"@id\":\"https:\/\/www.unilim.fr\/p-and-t\/#\/schema\/person\/a9eed0003175a26070eb56f453abf56a\"},\"breadcrumb\":{\"@id\":\"https:\/\/www.unilim.fr\/p-and-t\/en\/2018\/05\/13\/in-silico-pharmacology-drug-membrane-partitioning-and-crossing\/#breadcrumb\"},\"inLanguage\":\"en-US\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"https:\/\/www.unilim.fr\/p-and-t\/en\/2018\/05\/13\/in-silico-pharmacology-drug-membrane-partitioning-and-crossing\/\"]}]},{\"@type\":\"BreadcrumbList\",\"@id\":\"https:\/\/www.unilim.fr\/p-and-t\/en\/2018\/05\/13\/in-silico-pharmacology-drug-membrane-partitioning-and-crossing\/#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"Accueil\",\"item\":\"https:\/\/www.unilim.fr\/p-and-t\/en\/\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"In silico pharmacology: Drug membrane partitioning and crossing\"}]},{\"@type\":\"WebSite\",\"@id\":\"https:\/\/www.unilim.fr\/p-and-t\/#website\",\"url\":\"https:\/\/www.unilim.fr\/p-and-t\/\",\"name\":\"Pharmacologie &amp; Transplantation\",\"description\":\"From computer and bench to bedside\",\"potentialAction\":[{\"@type\":\"SearchAction\",\"target\":{\"@type\":\"EntryPoint\",\"urlTemplate\":\"https:\/\/www.unilim.fr\/p-and-t\/?s={search_term_string}\"},\"query-input\":{\"@type\":\"PropertyValueSpecification\",\"valueRequired\":true,\"valueName\":\"search_term_string\"}}],\"inLanguage\":\"en-US\"},{\"@type\":\"Person\",\"@id\":\"https:\/\/www.unilim.fr\/p-and-t\/#\/schema\/person\/a9eed0003175a26070eb56f453abf56a\",\"name\":\"dimep01\",\"image\":{\"@type\":\"ImageObject\",\"inLanguage\":\"en-US\",\"@id\":\"https:\/\/www.unilim.fr\/p-and-t\/#\/schema\/person\/image\/\",\"url\":\"https:\/\/secure.gravatar.com\/avatar\/03f64e83427ff320bc291dc7731bf08ccb80a9fa56094c28e9cb76ac95f92ddb?s=96&d=mm&r=g\",\"contentUrl\":\"https:\/\/secure.gravatar.com\/avatar\/03f64e83427ff320bc291dc7731bf08ccb80a9fa56094c28e9cb76ac95f92ddb?s=96&d=mm&r=g\",\"caption\":\"dimep01\"},\"url\":\"https:\/\/www.unilim.fr\/p-and-t\/en\/author\/dimep01\/\"}]}<\/script>\n<!-- \/ Yoast SEO plugin. -->","yoast_head_json":{"title":"In silico pharmacology: Drug membrane partitioning and crossing - Pharmacologie &amp; Transplantation","robots":{"index":"index","follow":"follow","max-snippet":"max-snippet:-1","max-image-preview":"max-image-preview:large","max-video-preview":"max-video-preview:-1"},"canonical":"https:\/\/www.unilim.fr\/p-and-t\/en\/2018\/05\/13\/in-silico-pharmacology-drug-membrane-partitioning-and-crossing\/","og_locale":"en_US","og_type":"article","og_title":"In silico pharmacology: Drug membrane partitioning and crossing - Pharmacologie &amp; Transplantation","og_description":"Over the past decade, molecular dynamics (MD) simulations have become particularly powerful to rationalize drug insertion and partitioning in lipid bilayers. 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