Quantitative structure activity relationship and docking studies on a series of purine-based hydroxamic acid derivatives as hdac1 inhibitors with antitumor activities

A series of 37 compounds of Purine-Based Hydroxamic Acid Derivatives were taken from the literature with inhibitory activity pIC50. In the present study, we try to model some drug molecules acting as HDAC1 inhibitors with antitumor activities. For QSAR studies, out of 30 compounds, compounds (75%) were selected for the training set by random selection, using Statistica Data miner software, for the generation of the model, and the remaining seven compounds (25%) were used for the test set. The multiple linear regression method was applied to select the descriptors .The two parametric model were found to be the best which gave the variance of more than 90%( R2=0.902). Our results have indicates that the negative values of the descriptors ATSC6i and C-008 refer to a decrease in centered broto Moreau autocorrelation of lag 6 weighted by ionization potential, hydrophobicity and molecular refractivity will enhance the activity of the molecule. We also predicted some new compounds, as reported in Table 6, where each compound has a higher activity value than any compound in the existing series (Table 1).