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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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Chemical Research in Chinese Universities 2021年第3期37卷 778-786页

作者： LIU Fei LI Ren YE Jing REN Yujie TANG Zhipeng LI Rongchen ZHANG Cuihua LI Qunlin School of Chemical and Environmental Engineering Shanghai Institute of TechnologyShanghai201418P.R.China

Aldo-keto reductase 1C3(AKR1C3)is a potential target for the treatment of acute myeloid leukaemia and T-cell acute lymphoblastic *** this study,pharmacophore models,molecular docking and virtual screening of target prediction were used to find a potential AKR1C3 ***,eight bacteriocin derivatives(Z1-Z8)were selected as training sets to construct 20 pharmacophore *** 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 ***,the hit 83256 molecules were docked into the AKR1C3 *** 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 ***,eight compounds(A1-A8)that had good absorption,distribution,metabolism,excretion and toxicity(ADMET)properties were obtained by target *** 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,*** results provide an important foundation for the discovery of novel AKR1C3 *** research methods used in this study can also provide important references for the research and development of new drugs.

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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