BACKGROUND Aryl hydrocarbon receptor (AhR) ligands may act as potential carcinogens or anti-tumor agents. Understanding how some of the residues in AhR ligand binding domain (AhRLBD) modulate their interactions with ligands would be useful in assessing their divergent roles including toxic and beneficial effects. To this end, we have analysed the nature of AhRLBD interactions with 2,3,7,8-tetrachlorodibenzo-ρ-dioxin (TCDD), 6-formylindolo[3,2-b]carbazole (FICZ), indole-3-carbinol (I3C) and its degradation product, 3,3'-diindolylmethane (DIM), Resveratrol (RES) and its analogue, Piceatannol (PTL) using molecular modeling approach followed by molecular dynamic simulations. RESULTS Results showed that each of the AhR ligands, TCDD, FICZ, I3C, DIM, RES and PTL affect the local and global conformations of AhRLBD. CONCLUSION The data presented in this study provide a structural understanding of AhR with its ligands and set the basis for its functions in several pathways and their related diseases.

中文翻译：

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芳烃受体配体结合域与其配体之间相互作用的比较分析：计算研究。

背景技术芳基烃受体(AhR)配体可以作为潜在的致癌物或抗肿瘤剂。了解 AhR 配体结合域 (AhRLBD) 中的一些残基如何调节它们与配体的相互作用将有助于评估它们的不同作用，包括毒性和有益作用。为此，我们分析了 AhRLBD 与 2,3,7,8-四氯二苯并-ρ-二恶英 (TCDD)、6-甲酰基吲哚并[3,2-b]咔唑 (FICZ)、吲哚-3-甲醇的相互作用的性质(I3C) 及其降解产物 3,3'-二吲哚甲烷 (DIM)、白藜芦醇 (RES) 及其类似物白皮杉醇 (PTL) 使用分子建模方法进行分子动力学模拟。结果 结果表明，每种 AhR 配体 TCDD、FICZ、I3C、DIM、RES 和 PTL 都会影响 AhRLBD 的局部和整体构象。结论 本研究提供的数据提供了对 AhR 及其配体的结构理解，并为其在多种途径及其相关疾病中的功能奠定了基础。