{"id":831,"date":"2019-04-18T11:29:46","date_gmt":"2019-04-18T03:29:46","guid":{"rendered":"http:\/\/www.huanglab.org.cn\/wordpress\/?p=831"},"modified":"2019-04-18T11:29:46","modified_gmt":"2019-04-18T03:29:46","slug":"a-survey-of-the-role-of-nitrile-groups-in-protein-ligand-interactions","status":"publish","type":"post","link":"https:\/\/www.huanglab.org.cn\/wordpress\/?p=831","title":{"rendered":"A survey of the role of nitrile groups in protein-ligand interactions."},"content":{"rendered":"\n<figure class=\"wp-block-image is-resized\"><img loading=\"lazy\" decoding=\"async\" src=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2019\/04\/wyx.jpg\" alt=\"\" class=\"wp-image-833\" width=\"432\" height=\"359\" srcset=\"https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2019\/04\/wyx.jpg 753w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2019\/04\/wyx-300x250.jpg 300w\" sizes=\"auto, (max-width: 432px) 100vw, 432px\" \/><\/figure>\n\n\n\n<p><a href=\"https:\/\/www.ncbi.nlm.nih.gov\/pubmed\/30518255\">A survey of the role of nitrile groups in protein-ligand interactions.<\/a><\/p>\n\n\n\n<p><a href=\"https:\/\/www.ncbi.nlm.nih.gov\/pubmed\/?term=Wang%20Y%5BAuthor%5D&amp;cauthor=true&amp;cauthor_uid=30518255\">Wang Y<\/a><sup>1,<\/sup><sup>2<\/sup>, <a href=\"https:\/\/www.ncbi.nlm.nih.gov\/pubmed\/?term=Du%20Y%5BAuthor%5D&amp;cauthor=true&amp;cauthor_uid=30518255\">Du Y<\/a><sup>1<\/sup>, <a href=\"https:\/\/www.ncbi.nlm.nih.gov\/pubmed\/?term=Huang%20N%5BAuthor%5D&amp;cauthor=true&amp;cauthor_uid=30518255\">Huang N<\/a><sup>2,<\/sup><sup>3<\/sup>.<\/p>\n\n\n\n<p><sup>1<\/sup>School of Pharmaceutical Science &amp; Technology, Tianjin University, Tianjin 300072, PR China.<br><sup>2<\/sup>National  Institute of Biological Sciences, Beijing, No. 7 Science Park Road,  Zhongguancun Life Science Park, Beijing 102206, PR China.<br><sup>3<\/sup>Tsinghua Institute of Multidisciplinary Biomedical Research, Tsinghua University, Beijing 102206, PR China <\/p>\n\n\n\n<h3 class=\"wp-block-heading\">Abstract<\/h3>\n\n\n\n<p>In\n classical medicinal chemistry, nitrile groups were commonly considered \nas bioisosteres of carbonyl, hydroxyl and carboxyl groups, as well as \nhalogen atoms. However, there is a lack of in-depth understanding about \nthe structural and energetic characteristics of nitrile groups in \nprotein-ligand interactions. Here, we have surveyed the Protein Data \nBank and ChEMBL databases with the goal of characterizing such \nprotein-ligand interactions for nitrile-containing compounds. We discuss\n the versatile roles of nitrile groups in improving binding affinities, \nand give special attention to examples of displacing and mimicking \nbinding-site waters by nitrile groups. We expect that this review \narticle will further inspire medicinal chemists to exploit nitrile \ngroups rationally in structure-based drug design.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>A survey of the role of nitrile groups in protein-ligand interactions. Wang Y1,2, Du Y1, Huang N2,3. 1School of Pharmaceutical Science &amp; Technology, Tianjin University, Tianjin 300072, PR China.2National Institute of Biological Sciences, Beijing, No. 7 Science Park Road, Zhongguancun Life Science Park, Beijing 102206, PR China.3Tsinghua Institute of Multidisciplinary Biomedical Research, Tsinghua University, Beijing [&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,"footnotes":""},"categories":[10],"tags":[],"class_list":["post-831","post","type-post","status-publish","format-standard","hentry","category-news"],"_links":{"self":[{"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=\/wp\/v2\/posts\/831","targetHints":{"allow":["GET"]}}],"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=831"}],"version-history":[{"count":2,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=\/wp\/v2\/posts\/831\/revisions"}],"predecessor-version":[{"id":834,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=\/wp\/v2\/posts\/831\/revisions\/834"}],"wp:attachment":[{"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=831"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=831"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=831"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}