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Novel 1,2,3-Triazole Erlotinib Derivatives as Potent IDO1 Inhibitors: Design, Drug-Target Interactions Prediction, Synthesis, Biological Evaluation, Molecular Docking and ADME Properties Studies

文献类型： 外文期刊

作者： Xu, Gui-Qing 1 ; Gong, Xiao-Qing 2 ; Zhu, Ying-Ying 1 ; Yao, Xiao-Jun 2 ; Peng, Li-Zeng 3 ; Sun, Ge 4 ; Yang, Jian-Xue 5 ; Mao, Long-Fei 1 ;

作者机构： 1.Henan Normal Univ, Henan Engn Res Ctr Chiral Hydroxyl Pharmaceut, Sch Chem & Chem Engn, Xinxiang, Peoples R China

2.Lanzhou Univ, Coll Chem & Chem Engn, Lanzhou, Peoples R China

3.Inst Agrofood Sci, Technol Shandong Acad Agr Sci, Key Lab Agroprod Proc Technol Shandong Prov, Key Lab Novel Food Resources Proc Minist Agr, Jinan, Peoples R China

4.Third Affiliated Hosp Guangzhou Univ Chinese Med, Guangzhou, Peoples R China

5.First Affiliated Hosp Henan Univ Sci & Technol, Dept Neurol, Luoyang, Peoples R China

6.Henan Univ Sci & Technol, Sch Nursing, Luoyang, Peoples R China

关键词： erlotinib; 1; 2; 3-triazole; DTI; cell assay; docking; ADME analysis

期刊名称：FRONTIERS IN PHARMACOLOGY （ 影响因子：5.988； 五年影响因子：6.455 ）

ISSN：

年卷期： 2022 年 13 卷

页码：

收录情况： SCI

摘要： Indoleamine 2,3-dioxygenase 1 (IDO1) plays a predominant role in cancer immunotherapy which catalyzes the initial and rate limiting steps of the kynurenine pathway as a key enzyme. To explore novel IDO1 inhibitors, five derivatives of erlotinib-linked 1,2,3-triazole compounds were designed by using a structure-based drug design strategy. Drug-target interactions (DTI) were predicted by DeePurpose, an easy-to-use deep learning library that contains more than 50 algorithms. The DTI prediction results suggested that the designed molecules have potential inhibitory activities for IDO1. Chemical syntheses and bioassays showed that the compounds exhibited remarkable inhibitory activities against IDO1, among them, compound e was the most potent with an IC50 value of 0.32 +/- 0.07 mu M in the Hela cell assay. The docking model and ADME analysis exhibited that the effective interactions of these compounds with heme iron and better drug-likeness ensured the IDO1 inhibitory activities. The studies suggested that compound e was a novel and interesting IDO1 inhibitor for further development.

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