{"id":809,"date":"2019-04-18T10:35:01","date_gmt":"2019-04-18T02:35:01","guid":{"rendered":"http:\/\/www.huanglab.org.cn\/wordpress\/?p=809"},"modified":"2019-04-18T10:36:19","modified_gmt":"2019-04-18T02:36:19","slug":"exploring-halogen-bonds-in-5-hydroxytryptamine-2b-receptor-ligand-interactions","status":"publish","type":"post","link":"https:\/\/www.huanglab.org.cn\/wordpress\/?p=809","title":{"rendered":"Exploring Halogen Bonds in 5-Hydroxytryptamine 2B Receptor\u2013Ligand Interactions"},"content":{"rendered":"\n<figure class=\"wp-block-image\"><img loading=\"lazy\" width=\"500\" height=\"191\" src=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2019\/04\/ml-2018-003008_0007.gif\" alt=\"\" class=\"wp-image-811\"\/><\/figure>\n\n\n\n<p><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acsmedchemlett.8b00300\">Exploring Halogen Bonds in 5-Hydroxytryptamine 2B Receptor\u2013Ligand Interactions<\/a><\/p>\n\n\n\n<p><strong><a href=\"https:\/\/pubs.acs.org\/author\/Zhou%2C+Yu\">Yu Zhou<\/a><sup>\u2020<\/sup><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acsmedchemlett.8b00300#notes2\"><sup>#<\/sup><\/a>,&nbsp;<a href=\"https:\/\/pubs.acs.org\/author\/Wang%2C+Yuanxun\">Yuanxun Wang<\/a><sup>\u2021\u2020<\/sup><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acsmedchemlett.8b00300#notes2\"><sup>#<\/sup><\/a>,&nbsp;<a href=\"https:\/\/pubs.acs.org\/author\/Li%2C+Pengfei\">Pengfei Li<\/a><sup>\u2020<\/sup>,&nbsp;<a href=\"https:\/\/pubs.acs.org\/author\/Huang%2C+Xi-Ping\">Xi-Ping Huang<\/a><sup>\u00a7<\/sup>,&nbsp;<a href=\"https:\/\/pubs.acs.org\/author\/Qi%2C+Xiangbin\">Xiangbin Qi<\/a><sup>\u2020\u2225<\/sup>&nbsp;,&nbsp;<a href=\"https:\/\/pubs.acs.org\/author\/Du%2C+Yunfei\">Yunfei Du<\/a><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acsmedchemlett.8b00300#cor1\">*<\/a><sup>\u2021<\/sup>&nbsp;, and&nbsp;<a href=\"https:\/\/pubs.acs.org\/author\/Huang%2C+Niu\">Niu Huang<\/a><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acsmedchemlett.8b00300#cor2\">*<\/a><sup>\u2020\u2225<\/sup> <\/strong><\/p>\n\n\n\n<p><sup>\u2020<\/sup> National Institute of Biological Sciences, Beijing 102206, China<br><sup>\u2021<\/sup> School of Pharmaceutical Science and Technology, Tianjin University, Tianjin 300072, China<br><sup>\u00a7<\/sup> Department of Pharmacology, The National Institute of Mental Health Psychoactive Drug Screening Program (NIMH-PDSP), The University of North Carolina, Chapel Hill, North Carolina 27759, United States<br><sup>\u2225<\/sup> Tsinghua Institute of Multidisciplinary Biomedical Research, Tsinghua University, Beijing 102206, China <\/p>\n\n\n\n<h2 id=\"Abstract\">Abstract<\/h2>\n\n\n\n<p> Here, we predicted the potential halogen bonding interaction between compound&nbsp;<strong>2<\/strong>&nbsp;and the 5-hydroxytryptamine 2B (5-HT<sub>2B<\/sub>) receptor and systematically assessed this interaction via structure\u2013activity relationship analysis and molecular dynamics simulations. A physics-based computational protocol was then developed to further explore the opportunity of \u201cdesigning in\u201d halogen bonding interactions in structure-based ligand design for the 5-HT<sub>2B<\/sub>&nbsp;receptor, which not only facilitated the identification of previously uncharacterized halogen bonds in known 5-HT<sub>2B<\/sub>&nbsp;ligands but also enabled the rational design of halogen bonding interactions for the optimization of 5-HT<sub>2B<\/sub>&nbsp;ligands. As a proof-of-concept, a series of halogen-substituted analogues of doxepin was synthesized and evaluated, which showed improved in vitro and in vivo potency. <\/p>\n","protected":false},"excerpt":{"rendered":"<p>Exploring Halogen Bonds in 5-Hydroxytryptamine 2B Receptor\u2013Ligand Interactions Yu Zhou\u2020#,&nbsp;Yuanxun Wang\u2021\u2020#,&nbsp;Pengfei Li\u2020,&nbsp;Xi-Ping Huang\u00a7,&nbsp;Xiangbin Qi\u2020\u2225&nbsp;,&nbsp;Yunfei Du*\u2021&nbsp;, and&nbsp;Niu Huang*\u2020\u2225 \u2020 National Institute of Biological Sciences, Beijing 102206, China\u2021 School of Pharmaceutical Science and Technology, Tianjin University, Tianjin 300072, China\u00a7 Department of Pharmacology, The National Institute of Mental Health Psychoactive Drug Screening Program (NIMH-PDSP), The University of North [&hellip;]<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"ngg_post_thumbnail":0},"categories":[],"tags":[],"_links":{"self":[{"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=\/wp\/v2\/posts\/809"}],"collection":[{"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=809"}],"version-history":[{"count":10,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=\/wp\/v2\/posts\/809\/revisions"}],"predecessor-version":[{"id":820,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=\/wp\/v2\/posts\/809\/revisions\/820"}],"wp:attachment":[{"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=809"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=809"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=809"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}