Discovery of Anti-SARS Coronavirus Drug Based on Molecular Docking and Database Screening-中国期刊网

摘要 Theactivesiteof3CLproteinase(3CL^por)forcoronaviruswasidentifiedbycomparingthecrystalstructuresofhumanandporcinecoronavirus.Theinhibitorofthemainproteinofrhinovirus(Ag7088)couldbindwith3CL^proofhumancoronavirus,thenitwasselectedasthereferenceformoleculardockinganddatabasescreening.Theligandsfromtwodatabaseswereusedtosearchpotentialleadstructureswithmoleculardocking.SeveralstructuresfromnaturalproductsandACD-SCdatabaseswerefoundtohavelowerbindingfreeenergywith3CL^prothanthatofAg7088.ThesestructureshavesimilarhydrophobicitytoAg7088.Theyhavecomplementaryelectrostaticpotentialandhydrogenbondaeceptoranddonorwith3CL^pro,showingthatthestrategyofanti-SARSdrugdesignbasedonmoleculardockinganddatabasescreeningisfeasible.

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Discovery of Anti-SARS Coronavirus Drug Based on Molecular Docking and Database Screening

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Discovery of Anti-SARS Coronavirus Drug Based on Molecular Docking and Database Screening

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