Structural features of substituted triazole-linked chalcone derivatives as antimalarial activities against D_(10) strains of Plasmodium falciparum: A QSAR approach

查看全文 作　　者：Mukesh [1]C.Sharma 机构地区：[1]Division of Drug Design & Medicinal Chemistry Research Lab, School of Pharmacy, Devi Ahilya University, Takshila Campus 出　　处：《Journal of Central South University》索引2015年第22卷第10期,共7页 摘　　要：A quantitative structure–activity relationship(QSAR) was performed to analyze antimalarial activities against the D10 strains of Plasmodium falciparum of triazole-linked chalcone and dienone hybrid derivatives using partial least squares regression coupled with stepwise forward–backward variable selection method. QSAR analyses were performed on the available IC50 D10 strains of Plasmodium falciparum data based on theoretical molecular descriptors. The QSAR model developed gave good predictive correlation coefficient(r2) of 0.8994, significant cross validated correlation coefficient(q2) of 0.7689, r2 for external test set)(2predr of 0.8256, coefficient of correlation of predicted data set)(2sepred,r of 0.3276. The model shows that antimalarial activity is greatly affected by donor and electron-withdrawing substituents. The study implicates that chalcone and dienone rings should have strong donor and electron-withdrawing substituents as they increase the activity of chalcone. Results show that the predictive ability of the model is satisfactory, and it can be used for designing similar group of antimalarial compounds. The findings derived from this analysis along with other molecular modeling studies will be helpful in designing of the new potent antimalarial activity of clinical utility. 关 键 词：定量结构活性关系 恶性疟原虫 QSAR 抗疟 定量构效关系 偏最小二乘回归 虫株 三唑