A QSAR and Pharmacophore Survey on Tyrosine Kinase Inhibitors with Effect on Epidermal Growth Factor Receptor
Atefeh Hajiagha Bozorgi, Fatemeh Samadi- Drug Discovery
- Molecular Medicine
- Biochemistry
Methods::
Upon this, a large dataset of molecules was applied to create a QSAR model for the prediction of the inhibitory activity of molecules against the epidermal growth factor receptor. Using MOE software, molecular descriptors were calculated in 3d, and a model was built.
Results::
9 descriptors were selected, which describe the energy, shape, and hydrophobicity of the molecules. A pharmacophoric map was also created, and 3 important features were selected: Hydrophobic areas, H-bond acceptor regions, and Aromatic moieties.
method:
Upon this, a large dataset of molecules were applied to create a QSAR model for prediction of inhibitory activity of molecules against epidermal growth factor receptor. Using MOE software, molecular descriptors were calculate3d and a model was built
Conclusion::
These findings proved the results obtained result from the QSAR model.
result:
9 descriptors were selected which are describe energy, shape and hydrophobicity of the molecules. Pharmacophoric map was also created and 3 important features were selected: Hydrophobic areas, H-bond acceptor regions and Aromatic moieties.