Discovery of anti-SARS coronavirus drug based on molecular docking and database screening
The active site of 3CL proteinase (3CLpro) for coronavirus was identified by comparing the crystal structures of human and porcine coronavirus. The inhibitor of the main protein of rhinovirus (Ag7088) could bind with 3CLpro of human coronavirus, then it was selected as the reference for molecular do...
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| Veröffentlicht in: | Chinese journal of chemistry 2004-08, Vol.22 (8), p.882-887 |
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| container_title | Chinese journal of chemistry |
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| creator | Chen, Hai-Feng Yao, Jian-Hua Sun, Jing Li, Qiang Li, Feng Fan, Bo-Tao Yuan, Shen-Gang |
| description | The active site of 3CL proteinase (3CLpro) for coronavirus was identified by comparing the crystal structures of human and porcine coronavirus. The inhibitor of the main protein of rhinovirus (Ag7088) could bind with 3CLpro of human coronavirus, then it was selected as the reference for molecular docking and database screening. The ligands from two databases were used to search potential lead structures with molecular docking. Several structures from natural products and ACD‐SC databases were found to have lower binding free energy with 3CLpro than that of Ag7088. These structures have similar hydrophobicity to Ag7088. They have complementary electrostatic potential and hydrogen bond acceptor and donor with 3CLpro, showing that the strategy of anti‐SARS drug design based on molecular docking and database screening is feasible. |
| doi_str_mv | 10.1002/cjoc.20040220825 |
| format | Article |
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The inhibitor of the main protein of rhinovirus (Ag7088) could bind with 3CLpro of human coronavirus, then it was selected as the reference for molecular docking and database screening. The ligands from two databases were used to search potential lead structures with molecular docking. Several structures from natural products and ACD‐SC databases were found to have lower binding free energy with 3CLpro than that of Ag7088. These structures have similar hydrophobicity to Ag7088. They have complementary electrostatic potential and hydrogen bond acceptor and donor with 3CLpro, showing that the strategy of anti‐SARS drug design based on molecular docking and database screening is feasible.</description><identifier>ISSN: 1001-604X</identifier><identifier>EISSN: 1614-7065</identifier><identifier>DOI: 10.1002/cjoc.20040220825</identifier><identifier>PMID: 32313408</identifier><language>eng</language><publisher>Weinheim: Wiley-VCH Verlag GmbH & Co. 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KGaA, Weinheim.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c4395-6061948e9749804df5701d8bca62abf245460200f5f498fc0cc840fcdada4e853</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fcjoc.20040220825$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fcjoc.20040220825$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>230,314,776,780,881,1411,27901,27902,45550,45551</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/32313408$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Chen, Hai-Feng</creatorcontrib><creatorcontrib>Yao, Jian-Hua</creatorcontrib><creatorcontrib>Sun, Jing</creatorcontrib><creatorcontrib>Li, Qiang</creatorcontrib><creatorcontrib>Li, Feng</creatorcontrib><creatorcontrib>Fan, Bo-Tao</creatorcontrib><creatorcontrib>Yuan, Shen-Gang</creatorcontrib><title>Discovery of anti-SARS coronavirus drug based on molecular docking and database screening</title><title>Chinese journal of chemistry</title><addtitle>Chin. J. Chem</addtitle><description>The active site of 3CL proteinase (3CLpro) for coronavirus was identified by comparing the crystal structures of human and porcine coronavirus. The inhibitor of the main protein of rhinovirus (Ag7088) could bind with 3CLpro of human coronavirus, then it was selected as the reference for molecular docking and database screening. The ligands from two databases were used to search potential lead structures with molecular docking. Several structures from natural products and ACD‐SC databases were found to have lower binding free energy with 3CLpro than that of Ag7088. These structures have similar hydrophobicity to Ag7088. They have complementary electrostatic potential and hydrogen bond acceptor and donor with 3CLpro, showing that the strategy of anti‐SARS drug design based on molecular docking and database screening is feasible.</description><subject>3CLpro</subject><subject>coronavirus</subject><subject>molecular docking</subject><issn>1001-604X</issn><issn>1614-7065</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2004</creationdate><recordtype>article</recordtype><recordid>eNqFkUlvFDEQhS0EIgvcOSEfuXQoL-12H0CKhqxEBCVBgZPl8TI46WkHu3vC_Pt4NGGUnDjZcn3vVZUfQu8I7BEA-tHcRLNHAThQCpLWL9A2EYRXDYj6ZbkDkEoA_7mFdnK-KYqmoeI12mKUEcZBbqNfX0I2ceHSEkePdT-E6nL_4hKbmGKvFyGNGds0zvBUZ2dx7PE8ds6MnU7YRnMb-llRWWz1oFcIziY515fnN-iV1112bx_PXfTj8OBqclydnR-dTPbPKsNZW5fxBGm5dG3DWwnc-roBYuXUaEH11FNecwFlRV_7AngDxkgO3lhtNXeyZrvo89r3bpzOnTWuH5Lu1F0Kc52WKuqgnlf68FvN4kI1RFBKRTH48GiQ4p_R5UHNy5-4rtO9i2NWlLUMWCOpLCisUZNizsn5TRsCapWIWiWiniRSJO-fjrcR_IugAJ_WwH3o3PK_hmpyej553qBa60Me3N-NXqdbJRrW1Or625H6-v30WF7JC3XNHgDHC6l5</recordid><startdate>200408</startdate><enddate>200408</enddate><creator>Chen, Hai-Feng</creator><creator>Yao, Jian-Hua</creator><creator>Sun, Jing</creator><creator>Li, Qiang</creator><creator>Li, Feng</creator><creator>Fan, Bo-Tao</creator><creator>Yuan, Shen-Gang</creator><general>Wiley-VCH Verlag GmbH & Co. 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J. Chem</addtitle><date>2004-08</date><risdate>2004</risdate><volume>22</volume><issue>8</issue><spage>882</spage><epage>887</epage><pages>882-887</pages><issn>1001-604X</issn><eissn>1614-7065</eissn><abstract>The active site of 3CL proteinase (3CLpro) for coronavirus was identified by comparing the crystal structures of human and porcine coronavirus. The inhibitor of the main protein of rhinovirus (Ag7088) could bind with 3CLpro of human coronavirus, then it was selected as the reference for molecular docking and database screening. The ligands from two databases were used to search potential lead structures with molecular docking. Several structures from natural products and ACD‐SC databases were found to have lower binding free energy with 3CLpro than that of Ag7088. These structures have similar hydrophobicity to Ag7088. They have complementary electrostatic potential and hydrogen bond acceptor and donor with 3CLpro, showing that the strategy of anti‐SARS drug design based on molecular docking and database screening is feasible.</abstract><cop>Weinheim</cop><pub>Wiley-VCH Verlag GmbH & Co. KGaA</pub><pmid>32313408</pmid><doi>10.1002/cjoc.20040220825</doi><tpages>6</tpages><oa>free_for_read</oa></addata></record> |
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| ispartof | Chinese journal of chemistry, 2004-08, Vol.22 (8), p.882-887 |
| issn | 1001-604X 1614-7065 |
| language | eng |
| recordid | cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_7162226 |
| source | Wiley Online Library Journals Frontfile Complete; Alma/SFX Local Collection |
| subjects | 3CLpro coronavirus molecular docking |
| title | Discovery of anti-SARS coronavirus drug based on molecular docking and database screening |
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