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Study on Quantitative Structure-activity Relationship of 1,3-Diazaspiro[4,5/4] dec/non-1-en-4-one Derivatives

LIU Nian,WEI Qing-li,DING Cai-feng,ZHANG Shu-sheng(College of Chemistry and Molecular Engineering,Qingdao University of Science and Technology,Qingdao 266042,China)  
The geometry structures of 1,3-diazaspiro[4,5/4] dec/non1-en-4-one derivatives were optimized using Gaussian98 software and AM1 method on 3-21 G basis sets.The quantitative structure-activity relationship(QSAR) of the compounds was systematically investigated based on Hasch-Fujita approach.A correlative equation between the IC_(50) of antagonistic activity and E_(LUOM),clogP and CMR was well established.The correlation coefficient r is 0.923 3.The results showed that the introduction of electronwithdrawing group onto the R~2-position would be favorable to the bioactivity of the compounds.ClogP was influenced by the number of carbon on the spiro. Reducing of clogP and building up the polarization of compounds would be favorable to the bioactivity.
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