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Three-dimensional quantitative structure activity relationship analysis of anilinoquinazolines for c-Src kinase inhibition |
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| Authors: | Pratigya Silakari Savitri Devi Srivastava Dharam Veer Kohli Santosh Kumar Srivastava Gyati Silakari Bhawna Vyas Om Silakari |
| Affiliation: | (1) Department of Chemistry, Dr. H. S. Gour University, Sagar, MP, 470 003, India;(2) Department of Pharmaceutical Sciences, Dr. H. S. Gour University, Sagar, MP, 470 003, India;(3) Department of Pharmaceutical Chemistry, Multani Mal modi College, Patiala, India;(4) Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, Punjab, 147002, India |
| Abstract: | Three-dimensional quantitative structure activity relationship (3D-QSAR) models was developed using molecular field analysis (MFA) for 36 anilinoquinazoline derivatives, inhibiting c-Src kinase. The QSAR model was developed using 29 compounds and its predictive ability was assessed using a test set of seven compounds. The predictive 3D-QSAR model has conventional r 2 values of 0.961 while the cross-validated coefficient q 2 and bootstrap correlation coefficient r BS2 values of 0.910 and 0.957, respectively. The developed model provides a powerful tool to design potent c-Src inhibitors as novel antitumor agents. Six new inhibitors were designed and their pIC50 were predicted. |
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