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Synthesis and antitumor activity of novel phenylhydrazonopyrazolone derivatives and molecular dynamics simulations |
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| Authors: | Xia-min Hu Zhi-wen Cui Wei Dong Yue Zhu Cheng-zhi Gao Shi-qiang Xu Qiong Yuan Zhi-jun Yu Zhen-li Min |
| Institution: | 1.College of Pharmacy,Shanghai University of Medicine and Health Sciences,Shanghai,China;2.Department of Pharmacy, College of Medicine,Wuhan University of Science and Technology,Wuhan,China;3.Hubei Province Key Laboratory of Occupational Hazard Identification and Control,Wuhan University of Science and Technology,Wuhan,China;4.New Drugs Innovation and Development Institute, Department of Pharmacy, College of Medicine,Wuhan University of Science and Technology,Wuhan,China |
| Abstract: | SHP2 is a new promising target for anti-cancer drug discovery. A series of novel phenylhydrazonopyrazolone derivatives was synthesized by a more convenient method, and their chemical structures were characterized by various spectroscopic methods. The inhibitory effects of these compounds on SHP2 enzyme and SHP2-dependent cancer cell H1975 were evaluated. The compound 11f with IC50 value of 3.38 μmol/L exhibited more potent antitumor activity against H1975 cell than GS-493 (IC50?=?20.92 μmol/L). Molecular dynamics simulation of compound 11f displayed a possible mode of interaction between this compound and SHP2 enzyme. |
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