冷大气压等离子体诱导的交变电场对白细胞介素-6结构及功能的影响

邢人芳; 陈明; 李芮羽; 李淑倩; 张瑞; 胡笑钏

doi:10.7498/aps.73.20240927

摘要

冷大气压等离子体(cold atmospheric plasma, CAP)由于其具有“选择性”杀伤癌细胞的效果, 而被认为是一种极具潜力的癌症治疗手段. CAP可以通过降低关键炎症因子白细胞介素-6 (interleukin-6, IL-6)的表达, 抑制肿瘤炎症反应并激活免疫系统. 然而CAP携带的强交变电场对IL-6构象及功能的影响仍缺乏了解. 本文采用分子动力学方法, 模拟了不同频率及强度的交变电场对IL-6构象及其与受体对接过程的影响. 结果表明, 当电场频率小于30 MHz且电场强度大于0.5 V/nm时, IL-6的平均偶极矩增大, 长螺旋间维持稳定的盐桥断裂, α螺旋数量减少, 从而影响了IL-6与其受体的结合, 对其发挥正常生物效应机制产生潜在影响. 本文从微观层面上解释了CAP诱导的电场通过IL-6影响相关生物学效应的内部相互作用机制, 并为实际应用CAP治疗肿瘤炎症的参数选取、探索有效的癌症治疗策略提供重要的理论依据.

关键词:

Abstract

Cold atmospheric plasma (CAP) is considered to be a very promising cancer treatment method due to its “selective” killing effect on cancer cells. The CAP can inhibit tumor inflammatory responses and activate the immune system by reducing the expression of the key inflammatory factor Interleukin-6 (IL-6). However, the influence of the strong alternating electric field induced by CAP on the conformation and function of IL-6 remains unclear. In this study molecular dynamics simulation is used to investigate the effects of alternating electric fields with different frequencies and intensities on the conformation of IL-6. We statistically analyze the root mean square fluctuations, root mean square deviation, secondary structural alterations, and dipole moment changes of IL-6 under different electric field parameters. Furthermore, molecular docking is utilized to assess the influence on the receptor-binding process. The results show that when the electric field frequency is below 30 MHz and the intensity exceeds 0.5 V/nm, the average dipole moment of IL-6 increases, leading to changes in the rigid regions at the C-terminus which maintain structural stability. Specifically, the salt bridges that stabilize the long helices rupture, and the number of α-helices decreases. The docking outcomes reveal that the distance between the key binding residues of the conformationally altered IL-6 and its receptor increases, thereby disrupting the normal binding process and potentially impairing its normal biological functionality. This study explains the internal interaction mechanism of CAP-induced electric fields affecting IL-6-related biological effects at the micro level, and provides important theoretical basis for optimizing parameters in the practical application of CAP in tumor inflammation treatment and the development of effective cancer therapy strategies.

Keywords:

作者及机构信息

1.
长安大学能源与电气工程学院, 西安　710064

2.
西安交通大学附属红会医院, 西安　710068

3.
西安交通大学医学部, 西安　710049

通信作者: 胡笑钏, huxc@chd.edu.cn

基金项目: 中国博士后科学基金(批准号: 2021M702629)、陕西省重点研发计划(批准号: 2024SF-YBXM-386) 、陕西省自然科学基础研究计划 (批准号: 2023-JC-YB-004)和西安市科技计划项目科学家+工程师队伍建设项目(批准号: 24KGDW0023)资助的课题.

Authors and contacts

1.
School of Energy and Electrical Engineering, Chang’an University, Xi’an 710064, China

2.
Honghui Hospital, Xi’an Jiaotong University, Xi’an 710068, China

3.
Health Science Center, Xi’an Jiaotong University, Xi’an 710049, China

Corresponding author: Hu Xiao-Chuan, huxc@chd.edu.cn

Funds: Project supported by the China Postdoctoral Science Foundation (Grant No. 2021M702629), the Key Research and Development Program of Shaanxi Province, China (Grant No. 2024SF-YBXM-386), the Natural Science Basic Research Plan of Shaanxi Province, China (Grant No. 2023-JC-YB-004), and the Scientists + Engineers Team Construction Project of Xi’an, China (Grant No. 24KGDW0023).

文章全文 : translate this paragraph

参考文献

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施引文献

图 1 (a) IL-6的结构, 青色代表长螺旋, 粉色代表短螺旋; (b) IL-6与受体结合示意图

Fig. 1. (a) IL-6 structure, where cyan represents long helix, pink represents short helix; (b) diagram of IL-6 binding to IL-6R.

下载: 全尺寸图片幻灯片

图 2 (a) 电场频率及 (b) 电场强度对IL-6的RMSD影响

Fig. 2. RMSD of the protein IL-6 at electric field with different (a) frequencies and (b) intensities.

下载: 全尺寸图片幻灯片

图 3 (a) 电场频率及 (b) 电场强度对IL-6的RMSF影响

Fig. 3. RMSF of the protein IL-6 at electric field with different (a) frequencies and (b) intensities.

下载: 全尺寸图片幻灯片

图 4 电场对形成盐桥的残基质心距离的影响

Fig. 4. Effect of electric field on the center distance of residual salt bridge.

下载: 全尺寸图片幻灯片

图 5 (a) 电场频率及 (b) 电场强度对IL-6C端二级结构总数的影响

Fig. 5. Total number of secondary structures of the C-terminal of IL-6 at electric field with different (a) frequencies and (b) intensities.

下载: 全尺寸图片幻灯片

图 6 不同强度电场下IL-6二级结构变化

Fig. 6. Stride evolution of secondary structures of protein IL-6 at different electric field intensities.

下载: 全尺寸图片幻灯片

图 7 不同电场强度下IL-6结构快照

Fig. 7. Three-dimensional structures of protein IL-6 at different electric field intensities.

下载: 全尺寸图片幻灯片

图 8 (a) 电场频率及 (b) 电场强度对偶极矩的影响

Fig. 8. Total dipole moment of the protein IL-6 at electric field with different (a) frequencies and (b) intensities.

下载: 全尺寸图片幻灯片

图 9 (a) 无电场与 (b) f = 30 MHz, E = 0.5 V/nm电场作用下, IL-6与其受体结合能力, 其中绿色代表配体IL-6, 黄色代表受体IL-6R α

Fig. 9. Effect of electric field on the docking of IL-6 and IL-6R: (a) No electric field; (b) f = 30 MHz, E = 0.5 V/nm. Green, ligand IL-6; yellow, receptor IL-6R α.

下载: 全尺寸图片幻灯片

下载: 全尺寸图片幻灯片

map

[1]	Yan D, Sherman J H, Keidar M 2017 Oncotarget 8 15977 Google Scholar
[2]	Graves D B 2014 Phys. Plasmas 21 080901 Google Scholar
[3]	Limanowski R, Yan D, Li L, Keidar M 2022 Cancers (Basel) 14 3461 Google Scholar
[4]	Dubuc A, Monsarrat P, Virard F, et al. 2018 Ther. Adv. Med. Oncol. 10 1 Google Scholar
[5]	张浩, 张基珅, 许德晖, 刘定新, 荣命哲 2023 电工技术学报 38 231 Google Scholar Zhang H, Zhang J K, Xu D H, Liu D X, Rong M Z 2023 Trans. China Electrotech. Soc. 38 231 Google Scholar
[6]	Dai X, Wu J, Lu L, Chen Y 2023 Biomolecules & Therapeutics 31 496 Google Scholar
[7]	胡笑钏, 张晓伟, 刘样溪, 周古翔, 吕毅 2022 中国肝胆外科杂志 28 6 Google Scholar Hu X C, Zhang X W, Liu Y X, Zhou G X, Lü Y 2022 Chin. J. Hepatobil. Surg. 28 6 Google Scholar
[8]	Li Y, Tang T Y, Lee H J, Song K 2021 Int. J. Mol. Sci. 22 3956 Google Scholar
[9]	Dejonckheere C S, Torres-Crigna A, Layer J P, et al. 2022 Pharmaceutics 14 1767 Google Scholar
[10]	Schuster M, Seebauer C, Rutkowski R, et al. 2016 J. Craniomaxillofac. Surg. 44 1445 Google Scholar
[11]	Hirasawa I, Odagiri H, Park G, Sanghavi R, Oshita T, Togi A, Yoshikawa K, Mizutani K, Takeuchi Y, Kobayashi H, Katagiri S, Iwata T, Aoki A 2023 Plos One 18 e0292267 Google Scholar
[12]	Yusupov M, Van der Paal J, Neyts E C, Bogaerts A 2017 Bba-Gen Subjects 1861 839 Google Scholar
[13]	Jin X R, Hu X C, Chen J Y, Shan L Q, Hao D J, Zhang R 2024 J. Biomol. Struct. Dyn. DOI: 10.1080/07391102.2024.2329288
[14]	Negi M, Kaushik N, Lamichhane P, Jaiswal A, Borkar S B, Patel P, Singh P, Ha Choi E, Kaushik N K 2024 J. Hazard. Mater. 472 134562 Google Scholar
[15]	Song M H, Tang Y, Cao K M, Qi L, Xie K P 2024 Front. Endocrinol. 15 1408312 Google Scholar
[16]	Zhao H K, Wu L, Yan G F, Chen Y, Zhou M Y, Wu Y Z, Li Y S 2021 Signal. Transduct. Tar. 6 263 Google Scholar
[17]	Wolf J, Rose-John S, Garbers C 2014 Cytokine 70 11 Google Scholar
[18]	Akbari Z, Saadati F, Mahdikia H, Freund E, Abbasvandi F, Shokri B, Zali H, Bekeschus S 2021 Appl. Sci. 11 4527 Google Scholar
[19]	Fu L, Fung F K, Lo A C, Chan Y K, So K F, Wong I Y, Shih K C, Lai J S 2018 Transl. Vis. Sci. Technol. 7 7 Google Scholar
[20]	覃建锋, 宋海旺, 孙宝飞, 吉杨丹, 龙思方, 杨丹 2024 解剖学报 55 260 Google Scholar Tan J F, Song H W, Sun B F, Ji Y D, Long S F, Yang D 2024 Acta Anatom. Sin 55 260 Google Scholar
[21]	Filipe H A L, Loura L M S 2022 Molecules 27 2105 Google Scholar
[22]	Wu X, Xu L Y, Li E M, Dong G 2022 Chem. Biol. Drug. Des. 99 789 Google Scholar
[23]	孙远昆, 郭良浩, 王凯程, 王少萌, 宫玉彬 2021 70 248701 Google Scholar Sun Y K, Guo L H, Wang K C, Wang S M, Gong Y B 2021 Acta Phys. Sin. 70 248701 Google Scholar
[24]	Zhang Q, Shao D Q, Xu P, Jiang Z T 2022 Polymers-Basel 14 123 Google Scholar
[25]	Fallah Z, Jamali Y, Rafii-Tabar H 2016 Plos One 11 e0166412 Google Scholar
[26]	Hu X, Jin X, Xing R, Liu Y, Feng Y, Lyu Y, Zhang R 2023 Results in Physics 51 106621 Google Scholar
[27]	周晗, 耿轶钊, 晏世伟 2024 73 048701 Google Scholar Zhou H, Geng Y, Yan S 2024 Acta Phys. Sin. 73 048701 Google Scholar
[28]	Gupta M, Ha K, Agarwal R, Quarles L D, Smith J C 2021 Proteins 89 163 Google Scholar
[29]	Schillinger O, Panwalkar V, Strodel B, Dingley A J 2017 J. Phys. Chem. B 121 8113 Google Scholar
[30]	Arisi M, Soglia S, Pisani E G, et al. 2021 Dermatology Ther. 11 855 Google Scholar
[31]	Uchida G, Ito T, Ikeda J, Suzuki T, Takenaka K, Setsuhara Y 2018 Jpn. J. Appl. Phys. 57 096201 Google Scholar
[32]	Lin A, Truong B, Patel S, Kaushik N, Choi E H, Fridman G, Fridman A, Miller V 2017 Int. J. Mol. Sci. 18 966 Google Scholar
[33]	Hu Q, Joshi R P, Schoenbach K H 2005 Phys. Rev. E 72 031902 Google Scholar
[34]	Pronk S, Páll S, Schulz R, et al. 2013 Bioinformatics 29 845 Google Scholar
[35]	Huang J, MacKerell A D 2013 J. Comput. Chem. 34 2135 Google Scholar
[36]	Bussi G, Donadio D, Parrinello M 2007 J. Chem. Phys. 126 014101 Google Scholar
[37]	Parrinello M, Rahman A 1981 J. Appl. Phys. 52 7182 Google Scholar
[38]	Cheng T M, Blundell T L, Fernandez-Recio J 2007 Proteins 68 503 Google Scholar
[39]	Biggin P C, Smith G R, Shrivastava I, Choe S, Sansom M S 2001 Biochim. Biophys. Acta 1510 1 Google Scholar
[40]	Urabe G, Katagiri T, Katsuki S 2020 Bioelectricity 2 33 Google Scholar
[41]	赵伟, 杨瑞金, 张文斌, 华霄, 唐亚丽 2011 食品科学 32 91 Google Scholar Zhao W, Yang R J, Zhang W B, Hua X, Tang Y L 2011 Food Sci. 32 91 Google Scholar
[42]	Leebeek F W, Kariya K, Schwabe M, Fowlkes D M 1992 J. Biol. Chem. 267 14832 Google Scholar
[43]	Fontaine V, Savino R, Arcone R, de Wit L, Brakenhoff J P, Content J, Ciliberto G 1993 Eur. J. Biochem. 211 749 Google Scholar
[44]	Yang Z H, Xiao A, Liu D W, Shi Q, Li Y 2023 Plasma Process Polym. 20 2200242 Google Scholar

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[18]	侯兆阳, 刘让苏, 王鑫, 田泽安, 周群益, 陈振华. 熔体初始温度对液态金属Na凝固过程中微观结构影响的模拟研究. , 2007, 56(1): 376-383. doi: 10.7498/aps.56.376
[19]	李之杰, 潘正瑛, 朱靖, 魏启, 王月霞, 臧亮坤, 周亮, 刘提将. 离子束辅助沉积对类金刚石膜结构影响的计算机模拟. , 2005, 54(5): 2233-2238. doi: 10.7498/aps.54.2233
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