A QSAR Study on a Series of Indolin-2-Ones Acting as Non-Receptor Src Tyrosine Kinase Inhibitors
Satya P. Gupta.
A quantitative structure-activity relationship (QSAR) study has been made on a novel series of substituted 3-[3-(aminopropyl)-4,5,6,7-tetrahydro-1H-indol-2-ylmethylene]-1,3-dihydro-indole-2-ones as potent inhibitors of the non-receptor Src tyrosine kinase. The activity is found to be significantly correlated with calculated hydrophobicity and molar refractivity of the molecule. The correlation obtained suggests that the activity of the compounds is controlled by the hydrophobic and steric properties of the molecules. The internal and external validation of the correlation is judged by calculating r2cv (= 0.66) for the training set and r2pred (= 0.52) for test set. Using the correlation, some new compounds have been predicted possessing higher potencies than the compounds in the existing series.
Keywords: Quantitative structure-activity relationship, Src tyrosine kinase inhibitors, Tyrosine kinase inhibitors, QSAR, hydrophobicity, tyrosine kinase, transmembrane receptor-linked kinase, RTKs, tetrahydroindole, aminopropyl, calculated molar refractivity (CMR), ClogP, R1-substituents, Protease Inhibitors, Integrase Inhibitors
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