口腔肿瘤靶点JAK STAT 3与氧化偶氮化合物的分子对接分析
Molecular docking analysis of the oral tumor target JAK STAT 3 with oxo-azo compounds.
作者信息
Karikalan Kaviya, Veeraraghavan Vishnu Priya, Sekaran Surya, Rengasamy Gayathri, Sankaran Kavitha, Eswaramoorthy Rajalakshmanan
机构信息
Department of Biochemistry, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai - 600077, India.
Department of Biomaterials (Green lab), Saveetha Dental College and Hospital, Saveetha Institute of Medical and Technical Science (SIMATS), Saveetha University, Chennai - 600077, India.
出版信息
Bioinformation. 2023 Jan 1;19(1):63-68. doi: 10.6026/97320630019063. eCollection 2023.
It is of interest to identify the JAK STAT 3 signaling inhibitors to abrogate tumorigenesis in oral cancer. Hence, molecular docking was performed with known oxazole compounds (1-5) and the 3D crystal structure of JAK-1 protein from (PDB ID: 3EYG). The results show that the oxo-azo derivatives showed better interactions within the binding site of proteins. We report that compounds 1, 4 and 5 optimal binding features with JAK STAT 3.
确定JAK STAT 3信号抑制剂以消除口腔癌中的肿瘤发生具有重要意义。因此，使用已知的恶唑化合物（1-5）和来自（蛋白质数据银行ID：3EYG）的JAK-1蛋白的3D晶体结构进行了分子对接。结果表明，氧代偶氮衍生物在蛋白质结合位点内表现出更好的相互作用。我们报告化合物1、4和5与JAK STAT 3具有最佳结合特性。
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