Can 3D-QSAR techniques be applied to series of inhibitors that forms covalent interaction with active site residue?

03 March 2018 1 1K Report

I have a series of irreversible covalent kinase inhibitors. Data shows the covalent interaction of inhibitor with active site residue play crucial role in activity value. Figure shows the most active compound covalently bonded to the CYS909 residue.

Is it reasonable to develop 3D-QSAR model based on this data. Given that 3D-QSAR techniques relates activity data to change in steric and elctrostatic fields, hydrophobicity etc. but not covalent bonding specifically.

Kindly give your arguments !

Thank you

Sk. Abdul Amin

Yes, I think, you may develop 3D-QSAR model based on this data. Use the co-crystallized ligand as template molecule to align other molecules. Thanking you.

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