Synthesis, biological evaluation, QSAR and molecular dynamics simulation studies of potential fibroblast growth factor receptor 1 inhibitors for the treatment of gastric cancer

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• 作者：Shilong Ying^a ; ¹ ; Xiaojing Du^a ; ^b ; ¹ ; Weitao Fu^a ; ¹ ; Di Yun^a ; Liping Chen^a ; Yuepiao Cai^a ; Qing Xu^c ; Jianzhang Wu^a ; ^{wjzwzmu@163.com} ; Wulan Li^a ; ^d ; ^{lwlwzmu@163.com} ; Guang Liang^a
• 关键词：Design ; Fibroblast growth factor receptor 1 ; Gastric cancer ; Quantitative structure-activity relationship
• 刊名：European Journal of Medicinal Chemistry
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：127
• 期：Complete
• 页码：885-899
• 全文大小：3470 K
• 卷排序：127

文摘

Four series analogs of A114 and A117 have been designed and screened for FGFR1 kinase inhibition. A QSAR model of non-ATP competitive FGFR1 inhibitors was constructed for the first time. Molecular docking and dynamics simulation study suggested that hydrophobic interactions might be the major action mechanism between FGFR1 with D12 and D15. D12 and D15 have a great therapeutic potential in the treatment of gastric cancer.