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Targeting the inward rectifier potassium channel 5.1 in thyroid cancer: artificial intelligence-facilitated molecular docking for drug discovery

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收录情况： ◇ SCIE

作者：
Yang Xue[1,2,3] * ; Wu Yonglin[1,2,3] ; Xu Shaojie[1,2,3] ; Li Hanning[1,2,3] ; Peng Chengcheng[4] ; Cui Xiaoqing[1,2,3] ; Dhoomun Deenraj Kush[1] ; Wang Ge[1,2,3] ; Xu Tao[1,2,3,5] ; Dong Menglu[1,2,3] ; Li Xingrui[1,2,3] ; Du Yaying[1,2,3] ;
单位： [1]Department of Thyroid and Breast Surgery,Tongji Hospital,Tongji Medical College,Huazhong University of Science and Technology,Wuhan,Hubei,People’s Republic of China [2]Laboratory of Thyroid and Breast Surgery,Tongji Hospital,Tongji Medical College,Huazhong University of Science and Technology,Wuhan,Hubei,People’s Republic of China [3]Laboratory of General Surgery,Tongji Hospital,Tongji Medical College,Huazhong University of Science and Technology,Wuhan,Hubei,People’s Republic of China [4]Department of Thyroid and Breast Surgery, Huanggang Central Hospital, Huanggang, Hubei, People’s Republic of China [5]Department of Obstetrics and Gynecology,Cancer Biology research center,Tongji Hospital,Tongji Medical College,Huazhong University of Science and Technology,Wuhan,Hubei,People’s Republic of China
出处：
DOI： 10.1186/s12902-023-01360-z
ISSN：

摘要：
Recurrent and metastatic thyroid cancer is more invasive and can transform to dedifferentiated thyroid cancer, thus leading to a severe decline in the 10-year survival. The thyroid-stimulating hormone receptor (TSHR) plays an important role in differentiation process. We aim to find a therapeutic target in redifferentiation strategies for thyroid cancer.Our study integrated the differentially expressed genes acquired from the Gene Expression Omnibus database by comparing TSHR expression levels in the Cancer Genome Atlas database. We conducted functional enrichment analysis and verified the expression of these genes by RT-PCR in 68 pairs of thyroid tumor and paratumor tissues. Artificial intelligence-enabled virtual screening was combined with the VirtualFlow platform for deep docking.We identified five genes (KCNJ16, SLC26A4, TG, TPO, and SYT1) as potential cancer treatment targets. TSHR and KCNJ16 were downregulated in the thyroid tumor tissues, compared with paired normal tissues. In addition, KCNJ16 was lower in the vascular/capsular invasion group. Enrichment analyses revealed that KCNJ16 may play a significant role in cell growth and differentiation. The inward rectifier potassium channel 5.1 (Kir5.1, encoded by KCNJ16) emerged as an interesting target in thyroid cancer. Artificial intelligence-facilitated molecular docking identified Z2087256678_2, Z2211139111_1, Z2211139111_2, and PV-000592319198_1 (-7.3 kcal/mol) as the most potent commercially available molecular targeting Kir5.1.This study may provide greater insights into the differentiation features associated with TSHR expression in thyroid cancer, and Kir5.1 may be a potential therapeutic target in the redifferentiation strategies for recurrent and metastatic thyroid cancer.© 2023. The Author(s).

基金：
This work was supported by the National Natural Science Foundation of China (No.81802676) and the Wuhan Youth Cadre Project (2017zqnlxr01 and 2017zqnlxr02).
语种：
外文
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中科院(CAS)分区：
出版当年[2022]版：
大类 | 3 区 医学
小类 | 4 区 内分泌学与代谢
最新[2025]版：
大类 | 3 区 医学
小类 | 3 区 内分泌学与代谢
JCR分区：
出版当年[2021]版：
Q3 ENDOCRINOLOGY & METABOLISM
最新[2023]版：
Q3 ENDOCRINOLOGY & METABOLISM

影响因子： 最新[2023版] 最新五年平均 出版当年[2021版] 出版当年五年平均 出版前一年[2020版] 出版后一年[2022版]

第一作者：
第一作者单位： [1]Department of Thyroid and Breast Surgery,Tongji Hospital,Tongji Medical College,Huazhong University of Science and Technology,Wuhan,Hubei,People’s Republic of China [2]Laboratory of Thyroid and Breast Surgery,Tongji Hospital,Tongji Medical College,Huazhong University of Science and Technology,Wuhan,Hubei,People’s Republic of China [3]Laboratory of General Surgery,Tongji Hospital,Tongji Medical College,Huazhong University of Science and Technology,Wuhan,Hubei,People’s Republic of China
通讯作者：
通讯机构： [1]Department of Thyroid and Breast Surgery,Tongji Hospital,Tongji Medical College,Huazhong University of Science and Technology,Wuhan,Hubei,People’s Republic of China [2]Laboratory of Thyroid and Breast Surgery,Tongji Hospital,Tongji Medical College,Huazhong University of Science and Technology,Wuhan,Hubei,People’s Republic of China [3]Laboratory of General Surgery,Tongji Hospital,Tongji Medical College,Huazhong University of Science and Technology,Wuhan,Hubei,People’s Republic of China
推荐引用方式(GB/T 7714)：
Yang Xue,Wu Yonglin,Xu Shaojie,et al.Targeting the inward rectifier potassium channel 5.1 in thyroid cancer: artificial intelligence-facilitated molecular docking for drug discovery[J].BMC ENDOCRINE DISORDERS.2023,23(1):doi:10.1186/s12902-023-01360-z.
APA：
Yang Xue,Wu Yonglin,Xu Shaojie,Li Hanning,Peng Chengcheng...&Du Yaying.(2023).Targeting the inward rectifier potassium channel 5.1 in thyroid cancer: artificial intelligence-facilitated molecular docking for drug discovery.BMC ENDOCRINE DISORDERS,23,(1)
MLA：
Yang Xue,et al."Targeting the inward rectifier potassium channel 5.1 in thyroid cancer: artificial intelligence-facilitated molecular docking for drug discovery".BMC ENDOCRINE DISORDERS 23..1(2023)

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