Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

Abstract

2D and 3D-QSAR Analysis of some 1, 3-disubstituted Urea Derivatives for Antiproliferative Activity

Author(s): Sanmati K. Jain, Ravindra D. Dubey, S. Mallick2, S. Nag, A. Yadav, A. Mishra and Naveen K. Mahobia

The 2D and 3D quantitative structure activity relationship study was performed on a series of some 1,3-disubstituted urea derivatives possessing antiproliferative activity for establishing quantitative relationship between biological activity and their physicochemical properties. Several statistical regression expressions were obtained with 2D-QSAR study using stepwise multiple linear regression (MLR), partial least squares regression (PLSR), and partial component regression (PCR) analysis and two statistical significant models were generated (r2 = 0.8195, 0.8283 for model 1 and 2 respectively) indicating that biological activity is influenced by the descriptors T_N_O_3 and SsOHE-index. With 3D- QSAR anlysis one statistical significant models were generated (r2 = 0.8668 and predr2 = 0.8307) by using kNN Random data selection method.


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