资源描述：
《冠状病毒Coronavirusl论文-2004 Discovery of anti-SARS coronavirus drug based on molecular docking and database screening.pdf》由会员上传分享，免费在线阅读，更多相关内容在学术论文-天天文库。
1、ChineseJournalofChemistry,200422,882487ArticleDiscoveryofAnti-SARSCoronavirusDrugBasedonMolecularDockingandDatabaseScreeningCHEN,Hai-Feng*'"(Ea@)YAO,Jian-Hua"(BlCE!?+)SUN,Jing"(kl&)LI,Qiang"(4B)LI,Feng"(3f)FAN,Bo-Taob(Ea%)PUAN,Shen-Gang"(@@E#lyaLaboratoryofComputerChemistry.ShanghaiInstituteofO
2、rganicChemistry,ChineseAcademyofSciences,Shanghai200032,ChinaITODYS,CNRSUMR7086,Universit.4Paris7,I,rueGuydelaBrossa,75005Paris,FranceTheactivesiteof3CLproteinase(3CLPqforcoronaviruswasidentifiedbycomparingthecrystalstructuresofhumanandporcinecoronavirus.Theinhibitorofthemainproteinofrhinovirus(
3、Ag7088)couldbindwith3CLPofhumancoronavirus,thenitwasselectedasthereferenceformoleculardockinganddatabasescreening.Thetigandsfromtwodatabaseswereusedtosearchpotentialleadstructureswithmoleculardocking.SeveraistructuresfromnaturalproductsandACD-SCdatabaseswerefoundtohavelowerbindingfreeenergywith3
4、CLpthanthatofAg7088.ThesestructureshavesimilarhydrophobicitytoAg7088.Theyhavecomplementaryelectrostaticpotentialandhydrogenbondacceptoranddonorwith3CLpm,showingthatthestrategyofanti-SARSdrugdesignbasedonmoleculardockinganddatabasescreeningisfeasible.Keywordscoronavirus,3CLp,moleculardockingIntro
5、ductiontabases,suchasin-housenaturalproductandACDscreeningdatabases.Someinterestingresultsarere-Thefirstcaseofsevereacuterespiratorysyndromeportedbelow.(SARS)wasidentifiedinNovember,2002,inGuang-dongProvince,China.'InMarch,2003,theputativeMethodscauseofSARSwasidentifiedasanewcoronaviru~.~~~SARS-
6、CovisamemberofthecoronoviridaefamilyofActivesiteidentificationenveloped,positive-strandedRNAviruses,whichhaveThecrystalstructureofmainproteinaseforhumanabroadhostrange.ThelengthofgenomesequenceforcoronaviruswasextractedfromBrookhavenProteincoronavirusesisabout27-32kbanditcouldencodeDatabank(PDBc
7、ode:lF'9S).Hilgenfeldeta1.4reported23putativeproteins,includingmainproteinase(Mp.aninhibitorcomplexofporcinecoronavirusandfoundalsocalled3CL9,nucleocapsid(N),spike(S),mem-thatSARScoronavirus(SARS-Cov)mainproteinasebrane(M),a
