The computational technique, Molecular docking studies has been performed to design benzocycloheptanone derivatives. Docking is an automated computer algorithm that determines how a compound will bind in the active site of a protein. In the present studies, docking has been carried out using glide version 5.6 method of Schrodinger suite. Docking studies were performed on the series of compounds along with Doxorubicin and Paclitaxel into the active site. From the Docking studies we have observed the compound 3 showed hydrogen bonding interaction with only Gly 149 and Gly 150. Regression analysis was performed to validate the correlation between experimental anti-tumour activity and dock scores. The derivatives were also checked for their pharmacokinetic properties by making use of Qikprop 4.0. All the molecules docked were in agreement with Lipinski rule.
