2D QSAR studies of the inhibitory activity of a series of substituted purine derivatives against c-Src tyrosine kinase

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• 作者：Mukesh C. Sharma ; ^{mukeshcsharma@yahoo.com" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Purine ; Quantitative structure activity relationship (QSAR) ; 2D descriptors ; c-Src tyrosine kinase ; Partial least squares (PLS)
• 刊名：Journal of Taibah University for Science
• 出版年：2016
• 出版时间：July 2016
• 年：2016
• 卷：10
• 期：4
• 页码：563-570
• 全文大小：1156 K

文摘

A series of 34 substituted purine analogues derivatives were subjected to quantitative structure-activity relationship analyses as inhibitors of c-Src tyrosine kinase. Partial least squares regression was applied to derive QSAR models, which were further validated for statistical significance by internal and external validation. The best QSAR model developed had a good predictive correlation coefficient (r²) of 0.8319, a significant cross-validated correlation coefficient (q²) of 0.7550, and an r² for the external test set (pred_r²) of 0.7983. It was developed from the PLS method with descriptors including the SsCH₃E-index, H-Donor Count, T_2_Cl_3, and negative correlation with SsOHcount. The current study provides better insight into the future design of more potent c-Src tyrosine kinase inhibitors prior to synthesis.