Title : A qsar survey on tyrosine kinase inhibitors
Abstract:
The epidermal growth factor receptor (EGFR) is an essential receptor tyrosine kinase (RTK) that regulates cell proliferation and differentiation and its abnormal activation contributes to a variety of human cancers. Among the various methods of drug design, computer-aided drug design as a computational approach due to cost savings and high accuracy is a high potential method. QSAR, a mathematical model is created between the activity of a molecule and a series of quantitative parameters of the molecule (termed as descriptors) which play a key role in activity of the molecule. 548 molecules with their tyrosine kinase-inhibitory activities were collected from different papers and were used as a vast dataset for descriptor selection and QSAR analysis. Different chemical structures of the selected molecules make assurance of a reliable and comprehensive model. Molecular descriptors were calculated for all molecules and using MOE software, a QSAR model was built. 9 descriptors with the highest coefficient and impact on activity have been selected. The obtained model showed that electronic parameters, molecular conformation, and energy-related parameters have a high impact on tyrosine kinase inhibitory activity.
