Sahu Nitendra K, Sharma Mukesh, Mourya Vishnukanth, Kohli D V
Department of Pharmaceutical Sciences, Dr. H. S. Gour University, Sagar, India.
Acta Pol Pharm. 2012 Nov-Dec;69(6):1153-65.
The quantitative structure-activity relationship (QSAR) analysis of some synthesized substituted 4-quinolinyl and 9-acridinyl hydrazone derivatives were performed to find out the structural requirements of their antimalarial activities. Various 2D descriptors were calculated and used in the present analysis. The 2D-QSAR studies were performed using three statistical methods: the multiple linear regressions, giving square of correlation coefficient (r(2)) = 0.8456, cross validated squared correlation coefficient (q(2)) = 0.7814 and predictable ability (pred_r(2)) = 0.7443; the partial least squares regression, with r(2) = 0.8402, q(2) = 0.7879 and pred_r(2) = 0.7680; and principle component regression, giving r(2) = 0.8392, q(2) = 0.7979 and pred_r(2) = 0.6440. Best equation was selected on the basis of high r(2), q(2) and pred_r(2). The QSAR model indicated that the T_N_O_3, IdAverage, chiV6chain, Most-vePotential and T_C_N_6 played an important role in determining antimalarial activities. The results of the present study may be useful on the designing of more potent analogues as antimalarial agents.
对一些合成的取代4-喹啉基和9-吖啶基腙衍生物进行了定量构效关系（QSAR）分析，以找出其抗疟活性的结构要求。计算了各种二维描述符并用于本分析。二维QSAR研究采用三种统计方法进行：多元线性回归，相关系数平方（r(2)）=0.8456，交叉验证相关系数平方（q(2)）=0.7814，预测能力（pred_r(2)）=0.7443；偏最小二乘回归，r(2)=0.8402，q(2)=0.7879，pred_r(2)=0.7680；主成分回归，r(2)=0.8392，q(2)=0.7979，pred_r(2)=0.6440。根据高r(2)、q(2)和pred_r(2)选择最佳方程。QSAR模型表明，T_N_O_3、IdAverage、chiV6chain、Most-vePotential和T_C_N_6在确定抗疟活性方面起重要作用。本研究结果可能有助于设计更有效的抗疟剂类似物。
