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Theoretical research of antitumor activities of s-triazole fusedheterocycle derivatives of fluoroquinolone(PDF)


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Theoretical research of antitumor activities of s-triazole fusedheterocycle derivatives of fluoroquinolone
Feng Hui1Feng Changjun1Wang Zhirong2
1.School of Chemistry and Chemical Engineering,Xuzhou Institute of Technology,Xuzhou 221111,China; 2.Department of Cardiology,Affiliated Hospital of Xuzhou Medical College,Xuzhou 221002,China
s-triazole fused heterocycle derivative of fluoroquinolone Chinese hamster ovary mice leukemia cell human leukemic cell antitumor activity quantitative structure-activity relationship models
R914; R979.1
Quantitative structure-activity relationships(QSAR)models of the antitumor activities(Aj:AC,ALand AH)and quantum chemical parameters Qt for Chinese hamster ovary(CHO),Mice leukemia cell(L1210),Human leukemic cell(HL60)are set up to study the antitumor mechanisms at the microscale of 15 s-triazole fused heterocycle derivatives of fluoroquinolone(FQTHs).The quantum chemical parameters(Qt,such as EHOMO,ELUMO,μ,QCd,QNe,QOf,QF and QS)of the above mentioned compounds are calculated using the MOPAC-AM1 method.The QSAR models of the antitumor activities for FQTHs are established using leaps-and-bounds regression.The correlation coefficients(R2)and leave-one-out(LOO)cross validation R2cv of the optimal three-parameter QSAR models are 0.910 and 0.827 for AC model,0.874 and 0.815 for AL model,0.941 and 0.894 for AH model,respectively.The QSAR models have both favorable robustness and good prediction capability by R2,R2adj,F,R2cv,VIF,AIC,FIT tests.The QSAR models mentioned above show that QCd,QNe,QOf and μ affect the antitumor activity directly.


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Last Update: 2017-06-30