2D-QSAR studies of integrin αvβ3 antagonists

The integrin αvβ3 is expressed in activated endothelial cells as well as some tumor cells while there is less expressed in resting endothelial cells and most normal organ systems.When it is inhibited,vascular endothelial cell apoptosis increase and tumor growth are restrained.Two-dimensional quantitative structure-activity relationship (2D-QSAR) study was performed on 20 integrin αvβ3 non-peptide small molecule antagonists.The results showed that the biological activities were closely related to the zero-order molecular connectivity index,dipole moments,the largest positive charge and negative charge.The reasonable 2D-QSAR equation was achieved (r=0.91) and validated by the molecular docking to provide theoretical guidance for further design and synthesis of new non-peptide small molecule antagonists.