{"id":5309,"date":"2021-12-25T17:26:01","date_gmt":"2021-12-25T17:26:01","guid":{"rendered":"http:\/\/www.drknowhk.org\/?p=5309"},"modified":"2024-03-13T08:20:08","modified_gmt":"2024-03-13T08:20:08","slug":"%e4%b8%ad%e6%96%87-in-silico-exploration-of-repurposing-and-optimizing-traditional-chinese-medicine-rutin-for-possibly-inhibiting-sars-cov-2-s-main-protease","status":"publish","type":"post","link":"https:\/\/www.drknowhk.org\/mo\/%e4%b8%ad%e6%96%87-in-silico-exploration-of-repurposing-and-optimizing-traditional-chinese-medicine-rutin-for-possibly-inhibiting-sars-cov-2-s-main-protease\/","title":{"rendered":"In Silico Exploration of Repurposing and Optimizing Traditional Chinese Medicine Rutin for Possibly Inhibiting SARS-CoV-2 &#8216;s Main Protease"},"content":{"rendered":"<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-medium wp-image-8442\" src=\"http:\/\/www.drknowhk.org\/wp-content\/uploads\/2024\/03\/72C686B2-7E1D-4585-8218-5CD5A43548E3-300x199-1.jpeg\" alt=\"\" width=\"300\" height=\"199\" \/><br \/>\n\u985e\u578b: \u9023\u7d50<br \/>\n\u4f5c\u8005: Tien Huynh, Haoran Wang, Wendy Cornell and Binquan Luan<br \/>\n\u51fa\u8655: ChemRxiv<br \/>\n\u9023\u7d50: <a href=\"https:\/\/s3.eu-west-1.amazonaws.com\/assets.prod.orp.cambridge.org\/24\/2259936786440aa54550dd447d05de_no_meta_no_meta_no_meta.pdf?AWSAccessKeyId=ASIA5XANBN3JMP457DMT&#038;Expires=1640421590&#038;Signature=g4%2B4gXEazwMmXpVQCYUxuQyeF2E%3D&#038;response-cache-control=no-store&#038;response-content-disposition=inline%3B%20filename%20%3D%22in-silico-exploration-of-repurposing-and-optimizing-traditional-chinese-medicine-rutin-for-possibly-inhibiting-sars-co-v-2-s-main-protease.pdf%22&#038;response-content-type=application%2Fpdf&#038;x-amz-security-token=FwoGZXIvYXdzEIr%2F%2F%2F%2F%2F%2F%2F%2F%2F%2FwEaDPTu9lihfMTD6dKoySKtAUPQ6LfVEAL8OGQDvSq%2FQqUXf717TIJCcgSbD2j9S3nsjN%2FNO2ZNPx5jQ1asUAs5DQtmh2nDwH73Ly3xiav8VvMpXwKRGRu7t6ulCovSGaeL3WJcqVPGwMV1PjmahdlJEOd2iIUoLU9002hZdag%2BXlOfqGdZZrzdzKWa98%2BRiLIkOJ80DNCqfnL7RD6EBo6jABotZwSppk31VqFUA7pQWkGlUY%2FGuv8pyNDIq1J3KLCum44GMi1sTs%2B0jTjd1%2B7Ji0fHZHcRcdIKWSn5Fh7YpHGveEe8PWIU2r04XA3X%2BGU1RwA%3D\">https:\/\/s3.eu-west-1.amazonaws.com\/assets.prod.orp.cambridge.org\/24\/2259936786440aa54550dd447d05de_no_meta_no_meta_no_meta.pdf?AWSAccessKeyId=ASIA5XANBN3JMP457DMT&#038;Expires=1640421590&#038;Signature=g4%2B4gXEazwMmXpVQCYUxuQyeF2E%3D&#038;response-cache-control=no-store&#038;response-content-disposition=inline%3B%20filename%20%3D%22in-silico-exploration-of-repurposing-and-optimizing-traditional-chinese-medicine-rutin-for-possibly-inhibiting-sars-co-v-2-s-main-protease.pdf%22&#038;response-content-type=application%2Fpdf&#038;x-amz-security-token=FwoGZXIvYXdzEIr%2F%2F%2F%2F%2F%2F%2F%2F%2F%2FwEaDPTu9lihfMTD6dKoySKtAUPQ6LfVEAL8OGQDvSq%2FQqUXf717TIJCcgSbD2j9S3nsjN%2FNO2ZNPx5jQ1asUAs5DQtmh2nDwH73Ly3xiav8VvMpXwKRGRu7t6ulCovSGaeL3WJcqVPGwMV1PjmahdlJEOd2iIUoLU9002hZdag%2BXlOfqGdZZrzdzKWa98%2BRiLIkOJ80DNCqfnL7RD6EBo6jABotZwSppk31VqFUA7pQWkGlUY%2FGuv8pyNDIq1J3KLCum44GMi1sTs%2B0jTjd1%2B7Ji0fHZHcRcdIKWSn5Fh7YpHGveEe8PWIU2r04XA3X%2BGU1RwA%3D<\/a><br \/>\n<\/p>","protected":false},"excerpt":{"rendered":"<p>It is well known that the main protease (Mpro) of SARS-CoV-2 plays an important role in maturation of many viral proteins such as the RNA-dependent RNA polymerase. Here, we explore the underlying molecular mechanisms of the computationally determined top candidate\u2013rutin, a key component in many traditional antiviral medicines such as Lian- huaqinwen and Shuanghuanlian, for inhibiting the viral target\u2013Mpro. Using in silico methods (docking and molecular dynamics simulations), we revealed the dynamics and 1  energetics of rutin when interacting with the Mpro of SARS-CoV-2, suggesting that the highly hydrophilic rutin molecule can be bound inside the Mpro\u2019 pocket (active site) and possibly inhibit its biological functions\u2026<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_et_pb_use_builder":"","_et_pb_old_content":"","_et_gb_content_width":"","footnotes":""},"categories":[45],"tags":[],"class_list":["post-5309","post","type-post","status-publish","format-standard","hentry","category-chinese-and-western-therapeutic-pharmacological-research"],"_links":{"self":[{"href":"https:\/\/www.drknowhk.org\/mo\/wp-json\/wp\/v2\/posts\/5309","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.drknowhk.org\/mo\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.drknowhk.org\/mo\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.drknowhk.org\/mo\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.drknowhk.org\/mo\/wp-json\/wp\/v2\/comments?post=5309"}],"version-history":[{"count":1,"href":"https:\/\/www.drknowhk.org\/mo\/wp-json\/wp\/v2\/posts\/5309\/revisions"}],"predecessor-version":[{"id":5310,"href":"https:\/\/www.drknowhk.org\/mo\/wp-json\/wp\/v2\/posts\/5309\/revisions\/5310"}],"wp:attachment":[{"href":"https:\/\/www.drknowhk.org\/mo\/wp-json\/wp\/v2\/media?parent=5309"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.drknowhk.org\/mo\/wp-json\/wp\/v2\/categories?post=5309"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.drknowhk.org\/mo\/wp-json\/wp\/v2\/tags?post=5309"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}