Molecular dynamics simulation and 3D-pharmacophore analysis of new quinoline-based analogues with dual potential against EGFR and VEGFR-2.
International Journal of Biological Macromolecules(2020)
摘要
•Novel 4-aminoquinoline derivatives as EGFR and VEGFR-2 dual inhibitors are presented.•Molecular modeling has confirmed the dual inhibitory property of derivatives.•New concepts for interaction modes of dual inhibitors were identified by computational and experimental approaches.•Dual inhibitors are essential significant anti-proliferative activities in NSCLC.
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关键词
Growth factor receptors,Dual inhibition,Molecular dynamics simulation
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