Citation: Xu Miao, Zhang Tianyi, Ding Huan, Tian Feifei. Molecular Docking Study on the Interaction between High-Risk HPV16/18 E6 Protein and Eight Flavonoids[J]. Chemistry, ;2020, 83(2): 144-149. shu

Molecular Docking Study on the Interaction between High-Risk HPV16/18 E6 Protein and Eight Flavonoids

School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, 611756

Corresponding author: Tian Feifei, tulwar@home.swjtu.edu.cn
Received Date: 1 September 2019
Accepted Date: 4 October 2019

Figures(5)

Cervical cancer is a serious threat to women's health due to its high morbidity and high mortality. Traditional treatments are inefficient and the treatment process is extremely painful. In recent years, many natural plant-derived compounds have been identified as promising drug sources for the treatment and prevention of cervical cancer. However, the specific mechanism of natural products for the treatment of cancer has not been clarified. Therefore, eight flavonoid natural small molecule inhibitors were selected and molecularly docked with the high-risk HPV16/18 E6 protein important locus LxxLL hydrophobic pocket to explore the mechanism of natural products against cervical cancer. Docking analysis showed that these natural products interacted strongly with the HPV18E6 protein LxxLL hydrophobic pocket. When docked with HPV16 E6 protein, luteolin binds more deeply than the other seven flavonoids, and these interactions may contribute to the recovery of p53 function. Docking analysis is helpful for understanding the molecular mechanisms of protein-ligand interactions and provides a basis for designing new drugs for the treatment of HPV infection.
- High risk HPV,
- E6 oncoprotein,
- Flavonoids,
- Molecular docking
1. [1]
  Wardak S. Medycyna Doswiadczalna I Mikrobiologia, 2016, 68(1): 73~84.
2. [2]
  Hebner C M, Laimins L A. Rev. Med. Virol., 2006, 16(2): 83~97.
3. [3]
  Hoppe-Seyler K, Bossler F, Braun J A, et al. Trends Microbiol., 2018, 26(2): 158~168.
4. [4]
5. [5]
6. [6]
  Scheffner M, Huibregtse J M, Vierstra R D, et al. Cell, 1993, 75(3): 495~505.
7. [7]
  Scheffner M, Huibregtse J M, Howley P M. PNAS, 1994, 91(19): 8797~8801.
8. [8]
  Huibregtse J M, Scheffner M, Howley P M. EMBO J., 1991, 10(13): 4129~4135.
9. [9]
  Vogelstein B, Lane D, Levine A J. Nature, 2000, 408(6810): 307~310.
10. [10]
  Guo F, Cofie L E, Berenson A B. Am. J. Prevent. Med., 2018, 55(2): 197~204.
11. [11]
12. [12]
  Horinaka M, Yoshida T, Shiraishi T, et al. Biochem. Biophys. Res. Commun., 2005, 333(3): 833~838.
13. [13]
  Peng Y, Guo C, Yang Y, et al.Mol. Med. Rep., 2014, 11(3): 2129~2134.
14. [14]
  Zheng P W, Chiang L C, Lin C C. Life Sci., 2005, 76(12): 1367~1379.
15. [15]
  Zhang T, Chen X, Qu L, et al. Bioorg. Med. Chem., 2004, 12(23): 6097~6105.
16. [16]
  Luo C L, Liu Y Q, Wang P, et al. Biomed. Pharmacother., 2016, 8(82): 595~605.
17. [17]
18. [18]
  Yashar C M, Spanos W J, Taylor D D, et al. Gynecol. Oncol., 2005, 99(1): 199~205.
19. [19]
  Krishnakumar N, Sulfikkarali N, Rajendraprasad N, et al. Biomed. Prevent. Nutrit., 2011, 1(4): 223~231.
20. [20]
  Biasini M, Bienert S, Waterhouse A, et al. Nucl. Acids Res., 2014, 42(W1): W252~W258.
21. [21]
  Martinez-Zapien D, Ruiz F X, Poirson J, et al. Nature, 2016, 529(7587): 541~545.
22. [22]
  Cherry J J, Anne R, Anna M, et al. PLoS One, 2013, 8(12): e84506.
23. [23]
  Morris G M, Huey R, Lindstrom W, et al. J. Comput. Chem., 2010, 30(16): 2785~2791.
24. [24]
  Yuan C H, Filippova M, Tungteakkhun S S, et al. Bioorg. Med. Chem. Lett., 2012, 22(5): 2125~2129.
25. [25]
26. [26]
  Prasasty V D, Eveline I, Noya E J, et al. IJSRSET, 2017, 3(2): 39~45.
27. [27]
  Parchaňský V, Kapitán J, Kaminskyy' J, et al. J. Phys. Chem. Lett., 2013, 4(16): 2763~2768.
28. [28]
  Zanier K, Charbonnier S, Sidi A O, et al. Science, 2013, 339(6120): 694~698.
1. [1]
  Zhi Zhou , Yu-E Lian , Yuqing Li , Hui Gao , Wei Yi . New Insights into the Molecular Mechanism Behind Clinical Tragedies of “Cephalosporin with Alcohol”. University Chemistry, 2025, 40(3): 42-51. doi: 10.12461/PKU.DXHX202403104
2. [2]
  Xiaodong Chen , Yumin Zhang . An Improved Simulated Annealing Algorithm for Predicting the Molecular Formulas of Organic Compounds. University Chemistry, 2025, 40(9): 19-24. doi: 10.12461/PKU.DXHX202408095
3. [3]
  Hao Wu , Zhen Liu , Dachang Bai . ¹H NMR Spectrum of Amide Compounds. University Chemistry, 2024, 39(3): 231-238. doi: 10.3866/PKU.DXHX202309020
4. [4]
  Qianlang Wang , Jijun Sun , Qian Chen , Quanqin Zhao , Baojuan Xi . The Appeal of Organophosphorus Compounds: Clearing Their Name. University Chemistry, 2025, 40(4): 299-306. doi: 10.12461/PKU.DXHX202405205
5. [5]
  Chi Li , Jichao Wan , Qiyu Long , Hui Lv , Ying Xiong . N-Heterocyclic Carbene (NHC)-Catalyzed Amidation of Aldehydes with Nitroso Compounds. University Chemistry, 2024, 39(5): 388-395. doi: 10.3866/PKU.DXHX202312016
6. [6]
  Ying Xiong , Guangao Yu , Lin Wu , Qingwen Liu , Houjin Li , Shuanglian Cai , Zhanxiang Liu , Xingwen Sun , Yuan Zheng , Jie Han , Xin Du , Chengshan Yuan , Qihan Zhang , Jianrong Zhang , Shuyong Zhang . Basic Operations and Specification Suggestions for Determination of Physical Constants of Organic Compounds. University Chemistry, 2025, 40(5): 106-121. doi: 10.12461/PKU.DXHX202503079
7. [7]
  Yongjian Zhang , Fangling Gao , Hong Yan , Keyin Ye . Electrochemical Transformation of Organosulfur Compounds. University Chemistry, 2025, 40(5): 311-317. doi: 10.12461/PKU.DXHX202407035
8. [8]
  Nan Xiao , Fang Sun . 二芳基硫醚化合物的构建及应用. University Chemistry, 2025, 40(6): 360-363. doi: 10.12461/PKU.DXHX202407099
9. [9]
  Yerong Chen , Bingbin Yang , Xinglei He , Yuqi Lin , Keyin Ye . Enzyme-Directed Evolution Enables Bioconversion of Organosilicon Compounds. University Chemistry, 2025, 40(10): 121-129. doi: 10.12461/PKU.DXHX202411054
10. [10]
  Geyang Song , Dong Xue , Gang Li . Recent Advances in Transition Metal-Catalyzed Synthesis of Anilines from Aryl Halides. University Chemistry, 2024, 39(2): 321-329. doi: 10.3866/PKU.DXHX202308030
11. [11]
  Jiaming Xu , Yu Xiang , Weisheng Lin , Zhiwei Miao . Research Progress in the Synthesis of Cyclic Organic Compounds Using Bimetallic Relay Catalytic Strategies. University Chemistry, 2024, 39(3): 239-257. doi: 10.3866/PKU.DXHX202309093
12. [12]
  Aidang Lu , Yunting Liu , Yanjun Jiang . Comprehensive Organic Chemistry Experiment: Synthesis and Characterization of Triazolopyrimidine Compounds. University Chemistry, 2024, 39(8): 241-246. doi: 10.3866/PKU.DXHX202401029
13. [13]
  Xilin Zhao , Xingyu Tu , Zongxuan Li , Rui Dong , Bo Jiang , Zhiwei Miao . Research Progress in Enantioselective Synthesis of Axial Chiral Compounds. University Chemistry, 2024, 39(11): 158-173. doi: 10.12461/PKU.DXHX202403106
14. [14]
  Hanxue LIU , Shijie LI , Meng REN , Xuling XUE , Hongke LIU . Design and antitumor properties of dehydroabietic acid functionalized cyclometalated iridium(Ⅲ) complex. Chinese Journal of Inorganic Chemistry, 2025, 41(8): 1483-1494. doi: 10.11862/CJIC.20250031
15. [15]
  Yijing GU , Huan PANG , Rongmei ZHU . Applications of nickel-based metal-organic framework compounds in supercapacitors. Chinese Journal of Inorganic Chemistry, 2025, 41(10): 2029-2038. doi: 10.11862/CJIC.20250186
16. [16]
  Xiaofeng Zhu , Bingbing Xiao , Jiaxin Su , Shuai Wang , Qingran Zhang , Jun Wang . Transition Metal Oxides/Chalcogenides for Electrochemical Oxygen Reduction into Hydrogen Peroxides. Acta Physico-Chimica Sinica, 2024, 40(12): 2407005-0. doi: 10.3866/PKU.WHXB202407005
17. [17]
  Shule Liu . Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments. University Chemistry, 2024, 39(4): 338-342. doi: 10.3866/PKU.DXHX202310029
18. [18]
  Jinfeng Chu , Lan Jin , Yu-Fei Song . Exploration and Practice of Flipped Classroom in Inorganic Chemistry Experiment: a Case Study on the Preparation of Inorganic Crystalline Compounds. University Chemistry, 2024, 39(2): 248-254. doi: 10.3866/PKU.DXHX202308016
19. [19]
  Zhen Yao , Bing Lin , Youping Tian , Tao Li , Wenhui Zhang , Xiongwei Liu , Wude Yang . Visible-Light-Mediated One-Pot Synthesis of Secondary Amines and Mechanistic Exploration. University Chemistry, 2024, 39(5): 201-208. doi: 10.3866/PKU.DXHX202311033
20. [20]
  Zhuoming Liang , Ming Chen , Zhiwen Zheng , Kai Chen . Multidimensional Studies on Ketone-Enol Tautomerism of 1,3-Diketones By ¹H NMR. University Chemistry, 2024, 39(7): 361-367. doi: 10.3866/PKU.DXHX202311029

Get Citation

PDF

XML

Metrics

PDF Downloads(6)
Abstract views(1160)
HTML views(131)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142