Qsar study of some substituted 4-quinolinyl and 9-acridinyl hydrazones as antimalarial agents. 2012

Nitendra K Sahu, and Mukesh Sharma, and Vishnukanth Mourya, and D V Kohli
Department of Pharmaceutical Sciences, Dr. H. S. Gour University, Sagar, India. nitendrasemail@yahoo.com

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.

UI MeSH Term Description Entries
D011804 Quinolines
D006835 Hydrazones Compounds of the general formula R:N.NR2, as resulting from the action of hydrazines with aldehydes or ketones. (Grant & Hackh's Chemical Dictionary, 5th ed) Hydrazone
D000962 Antimalarials Agents used in the treatment of malaria. They are usually classified on the basis of their action against plasmodia at different stages in their life cycle in the human. (From AMA, Drug Evaluations Annual, 1992, p1585) Anti-Malarial,Antimalarial,Antimalarial Agent,Antimalarial Drug,Anti-Malarials,Antimalarial Agents,Antimalarial Drugs,Agent, Antimalarial,Agents, Antimalarial,Anti Malarial,Anti Malarials,Drug, Antimalarial,Drugs, Antimalarial
D016014 Linear Models Statistical models in which the value of a parameter for a given value of a factor is assumed to be equal to a + bx, where a and b are constants. The models predict a linear regression. Linear Regression,Log-Linear Models,Models, Linear,Linear Model,Linear Regressions,Log Linear Models,Log-Linear Model,Model, Linear,Model, Log-Linear,Models, Log-Linear,Regression, Linear,Regressions, Linear
D016018 Least-Squares Analysis A principle of estimation in which the estimates of a set of parameters in a statistical model are those quantities minimizing the sum of squared differences between the observed values of a dependent variable and the values predicted by the model. Rietveld Refinement,Analysis, Least-Squares,Least Squares,Analyses, Least-Squares,Analysis, Least Squares,Least Squares Analysis,Least-Squares Analyses,Refinement, Rietveld
D021281 Quantitative Structure-Activity Relationship A quantitative prediction of the biological, ecotoxicological or pharmaceutical activity of a molecule. It is based upon structure and activity information gathered from a series of similar compounds. Structure Activity Relationship, Quantitative,3D-QSAR,QSAR,QSPR Modeling,Quantitative Structure Property Relationship,3D QSAR,3D-QSARs,Modeling, QSPR,Quantitative Structure Activity Relationship,Quantitative Structure-Activity Relationships,Relationship, Quantitative Structure-Activity,Relationships, Quantitative Structure-Activity,Structure-Activity Relationship, Quantitative,Structure-Activity Relationships, Quantitative

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