Pyrazolo[3,4-d]pyrimidine derivatives constitute an interesting class of heterocycles because of their synthetic versatility, effective biological activities and pharmacological importance as purine analogs 1-aryl-4-benzylidenehydrazinyl-3-methylsulphanyl-pyrazolo[3,4-d]pyrimidines derivatives were taken from the Mohammed K Abd El Hamid et al., having anti breast cancer activity. In this present research work 16 molecules were studied for the docking study using the software SYBYL-X2.0. Orientation pattern, best poses, hydrogen bond interaction, was studied for getting the possible significant molecule. From this study 6 compounds show the significant docking score and the compound no. 13 (3.9336) having the best docking score as compare with the standard gefitinib docking score (2.6148).
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