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Updated: Apr 4, 2026
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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Identification of triazolo[4,5-b]pyrazine derivatives as hepatocyte growth factor receptor inhibitors through
Minghui Dong1, Yujie Ren1, Xiaodong Gao1
1School of Chemical and Environmental Engineering, Shanghai Institute of Technology, 100 Haiquan Road, Shanghai, PR China.
Abstract:
c-MET is a receptor tyrosine kinase and potential oncological target for cancer therapy. The activities of 1,2,3-triazolo[4,5-b]pyrazine series of c-MET inhibitors were analyzed according to the three-dimensional quantitative structure-activity relationship and molecular docking methods. The results indicated that the hydrophobic and electrostatic fields play key roles in activity and QSAR model was reliable enough for activity prediction. Moreover, the docking results do validate the predicted 3D-QSAR scores, vital residues Asp1222, Asp1231, Met1160, Tyr1259 and Tyr1230 found in binding site. Four new c-MET inhibitor analogs designed in this Letter which are being currently synthesized by our laboratories.
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