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INCHINAPRESS
@2007◇SCIENCE
自springer
ofanew of
3D-QSARanalysis type
inhibitors
LIU SimonM.忙&WANGYiTa02
AiLinl’,GUANG LiYal,DUGuanHua”,LEE
HongMeil,ZHU
1
InstituteofMatena ofMedicalSciencesand UnionMedical
Medica,Chinese Peking College,Beijing100050,China;
Academy
2
InstituteofChineseMedical of Tomas
Sciences.UniversityMaceu,Av.PadrePereira,S.J.Taipa.Macao。China
Elinhibitorsarearl classofmedicinaIusedforthetreat-
Acetylcho¨nesterase(AChimportant agents
mentofAIzheimer’adisease.A modelofAChEinhibitorwasusedtoevaluatetheinhibition
screening
of of resultshowedthatsome
aseries derivatives.The
phenylpentenone assay compoundsdisplayed
effects.1norderto the betweenthebioactivitiesandthestructures.
higherinhibitory studyrelationship
with wasconstructedus-
26 sca什oldwere 3D-QSARmodel
compoundsphenylpentenone analyzed.A
themethodof molecularfield resulISofcross-validated
ing comparative analysis(CoMFA).The
F=72.41indicatethatthe3D-model
R2cv=0.629,non-cross-validatedR2=0.972。SE-=0.331。and poe-
aeasesan to theactivitiesofnewinhibitors.andtheCoMFAmodelwouldbeusefuIfor
ability
predict
thefuture ofnewAChEInhibitore.
design
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