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Study of Aldo-keto Reductase 1C3 Inhibitor with Novel Framework for Treating Leukaemia Based on Virtual Screening and In vitro Biological Activity Testing
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作者 LIU Fei LI Ren +5 位作者 YE Jing REN Yujie TANG Zhipeng LI Rongchen ZHANG Cuihua LI Qunlin 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2021年第3期778-786,共9页
Aldo-keto reductase 1C3(AKR1C3)is a potential target for the treatment of acute myeloid leukaemia and T-cell acute lymphoblastic leukaemia.In this study,pharmacophore models,molecular docking and virtual screening of ... Aldo-keto reductase 1C3(AKR1C3)is a potential target for the treatment of acute myeloid leukaemia and T-cell acute lymphoblastic leukaemia.In this study,pharmacophore models,molecular docking and virtual screening of target prediction were used to find a potential AKR1C3 inhibitor.Firstly,eight bacteriocin derivatives(Z1-Z8)were selected as training sets to construct 20 pharmacophore models.The best pharmacophore model MODEL_016 was obtained by Decoy test(the enrichment degree was 21.5117,and the fitting optimisation degree was 0.9668).Secondly,MODEL_016 was used for the virtual screening of ZINC database.Thirdly,the hit 83256 molecules were docked into the AKR1C3 protein.Compared to the total scores and interactions between compounds and protein,16532 candidate compounds with higher docking scores and interactions with important residues PHE306 and TRP227 were screened.Lastly,eight compounds(A1-A8)that had good absorption,distribution,metabolism,excretion and toxicity(ADMET)properties were obtained by target prediction.Compounds A3 and A7 with high total score and good target prediction results were selected for in vitro biological activity test,whose IC_(50) values were 268.3 and 88.94µmol/L,respectively.The results provide an important foundation for the discovery of novel AKR1C3 inhibitors.The research methods used in this study can also provide important references for the research and development of new drugs. 展开更多
关键词 Virtual screening In vitro biological activity test Absorption distribution metabolism excretion and toxicity(ADMET)prediction Aldo-keto reductase 1C3(AKR1C3)inhibitor LEUKAEMIA
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Study on Synthesis and Biological Activities of Novel Water-Soluble Metalloporphyrins 被引量:2
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作者 Li Zao-ying, Zhang Yue ning, Xiao Wei, Zhu Xun jin,Gao Zhen ting, Liu Yi College of Chemistry and Molecular Science, Wuhan University, Wuhan, 430072, China 《Wuhan University Journal of Natural Sciences》 EI CAS 2001年第4期841-845,共5页
The synthesis and characterization of a series of metal porphyrins, MII(Por), {Por=dianionic of 5, 10, 15, 20-tetrakis [4-(4′-bromobutyloxy) phenyl]porphyrinato and 5, 10, 15, 20-tetrakis [4-(4′-butyloxypyridine bro... The synthesis and characterization of a series of metal porphyrins, MII(Por), {Por=dianionic of 5, 10, 15, 20-tetrakis [4-(4′-bromobutyloxy) phenyl]porphyrinato and 5, 10, 15, 20-tetrakis [4-(4′-butyloxypyridine bromide)phenyl]porphyrinato, M=Zn, Cu, Mn, Co, Ni, Ru-CO} were described. The complexes 3a-3e were prepared from the reactions of compound 2 with metal acetates in chloroform, and the treatment of 3a-3f with excess of pyridine gave corresponding complexes 4a-4f. These new compounds were identified by absorption spectroscopies,1H-NMR and elemental analyses. The results of biological activity testing for 4a-4f revealed that 4a and 4c had stronger inhibiting action on the growth metabolism ofEsche richia coli. 展开更多
关键词 water soluble metalloporphyrin SYNTHESIS structure characterization biological activity testing
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Synthesis, Characterization and Biological Activities of Novel Water-soluble Metalloporphyrins
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作者 Li, ZY Zhang, YN +2 位作者 Gao, ZT Liu, Y Zhu, XJ 《Chinese Chemical Letters》 SCIE CAS CSCD 2001年第12期1085-1088,共4页
The synthesis, characterization, and biological activities of a series of metal porphyrins were described. The complexes 3a similar to 3e were prepared from the reaction of compound 2 with M(OAc)(2) in CHCl3, and the ... The synthesis, characterization, and biological activities of a series of metal porphyrins were described. The complexes 3a similar to 3e were prepared from the reaction of compound 2 with M(OAc)(2) in CHCl3, and the treatment of 3a similar to 3f with pyridine gave corresponding complexes 4a similar to 4f. These new compounds were identified by absorption spectroscopies, H-1 NMR and elemental analysis. The results of biological activity,testing revealed that 4a and 4c had stronger inhibiting action for Escherichia coli (CCTCC AB91115). 展开更多
关键词 water-soluble metalloporphyrin SYNTHESIS structure characterization biological activity testing
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