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过程工程学报 2003
InteractiveStudybetweenTwoTypesof1-[2-(Hydroxyethoxy)methyl]-6-naphthylmethylthyminesKeywords: HIV-1reversetranscriptase,bindingfreeenergy,6-napththylmethylHEPTanalogs,anti-HIVactivity Abstract: Twodifferenttypesof1-[2-(hydroxyethoxy)methyl]-6-naphthylmethylthymineshavebeendesigned,synthesizedandevaluatedfortheiranti-HIV-1activitiesindifferentcellslines.Thebindingfreeenergy(DG)includingstericandelectrostaticbetweenthetwodifferentligandsandreversetranscriptaseNon-NucleosideBindingPocket(NNBP)havebeendockedandcalculatedtoevaluatetheiraccommodationcircumstanceonaSGIworkstation.TheDGandanti-HIV-1activityhasbeencorrelatedinordertoguidefurtherdrugdesign,whichshowedthatthestericbindingeffectdominatedinthewholebindingactionbetweenthecompoundsandreversetranscriptase(RT).TheresultsshowedthatmorenegativeDGledtohigheractivityofcompounds.
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