Novel 2-(5-((4,5-dihydro-3-methyl-5-oxo-1-aryl-1H-pyrazol-4-yl)methylene)-1,3,4-oxadiazol-2-ylthio)-1-(4-arylphenyl)\r\nethanone derivatives with anti-inflammatory activity were subjected for the two and three dimensional quantitative structure\r\nactivity relationships (2D-QSAR and 3D-QSAR) studies. The 2D-QSAR models multiple linear regression, partial least square and\r\nprinciple component regression approach and 3D-QSAR model using the k nearest neighbour (kNN) approach were developed.\r\nThe MLR, PLS and PCR model predicted the training data with r2 of 0.9928, 0.9923 and 0.9703 together with q2 estimating to\r\n0.9733, 0.9021 and 0.9209 respectively. For 3D QSAR negative values in steric field descriptors indicated the requirement of\r\nnegative steric potential, for enhancing the anti-inflammatory activity and more numbers of positive value in electrostatic\r\ndescriptors suggested that electropositive groups were important for anti-inflammatory activity. Thus these validated models\r\nbring important structural insight to aid the design of effective anti-inflammatory agent.
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