Citation: DENG Ying-Chun, LIU Qing, HUANG Qiang. Molecular Docking of Human-Like Receptor to Hemagglutinins of Avian Influenza A Viruses[J]. Acta Physico-Chimica Sinica, ;2017, 33(3): 633-641. doi: 10.3866/PKU.WHXB201612052 shu

Molecular Docking of Human-Like Receptor to Hemagglutinins of Avian Influenza A Viruses

School of Life Sciences, Fudan University, Shanghai 200438, P. R. China

Received Date: 28 October 2016
Revised Date: 2 December 2016

Fund Project: The project was supported by the National Natural Science Foundation of China (91430112,31671386) and Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the Second Phase)

Hemagglutinin (HA) is a glycoprotein located on the surface of the avian influenza A viruses. HA plays a key role in the infection process, binding to receptors on the host cell surface and mediating the fusion between viral and host endosomal membranes. In nature, influenza A virus undergoes continuous variation, particularly the amino acid sequence at the receptor binding site of HA. When the binding ability of HA variants towards human receptors becomes strong, influenza A virus can infect humans. To prevent the influenza A virus from infecting humans, proper assessments of the infectious risk posed are urgently needed. Screening of high risk virus strains by analyzing the binding ability of HA variants for human receptors through a high-throughput method would be particularly useful. In this study, we used H7 (a subtype of HA) as a subject and developed a molecular docking based theoretical calculation method to evaluate the affinity of HA variants for human receptors. The results showed that the binding affinity of H7 for human receptors is lower than that of H1, which shows a strong ability to infect humans. This result suggests that strains of the H7 subtype are generally weakly infectious in humans. Nevertheless, the calculation results also showed that some newly-found virus strains of the H7N9 subtype have a high binding affinity for human receptors, suggesting that the H7N9 subtype might include strains with a high risk for infecting humans. These results are consistent with the actual occurrence of the 2013 H7N9 epidemic. Our method may be used to rapidly predict the affinity of HA for human receptors and provides a theoretical basis for the risk assessment of the infectiousness of influenza A virus toward humans.
- Influenza A virus,
- Interspecies transmission,
- Receptor-specificity,
- Molecular docking,
- Binding free energy
1. [1]
2. [2]
3. [3]
4. [4]
5. [5]
6. [6]
7. [7]
8. [8]
9. [9]
10. [10]
11. [11]
12. [12]
13. [13]
14. [14]
15. [15]
16. [16]
17. [17]
18. [18]
19. [19]
20. [20]
21. [21]
22. [22]
23. [23]
24. [24]
25. [25]
26. [26]
27. [27]
28. [28]
29. [29]
30. [30]
31. [31]
32. [32]
33. [33]
34. [34]
1. [1]
  Honglian Liang , Xiaozhe Kuang , Fuping Wang , Yu Chen . Exploration and Practice of Integrating Ideological and Political Education into Physical Chemistry: a Case on Surface Tension and Gibbs Free Energy. University Chemistry, 2024, 39(10): 433-440. doi: 10.12461/PKU.DXHX202405073
2. [2]
  Zheqi Wang , Yawen Lin , Shunliu Deng , Huijun Zhang , Jinmei Zhou . Antiviral Strategies: A Brief Review of the Development History of Small Molecule Antiviral Drugs. University Chemistry, 2024, 39(9): 85-93. doi: 10.12461/PKU.DXHX202403108
3. [3]
  Jin Yan , Chengxia Tong , Yajie Li , Yue Gu , Xuejian Qu , Shigang Wei , Wanchun Zhu , Yupeng Guo . Construction of a “Dual Support, Triple Integration” Chemical Safety Practical Education System. University Chemistry, 2024, 39(7): 69-75. doi: 10.12461/PKU.DXHX202405008
4. [4]
  Siwei Lv , Tantian Tan , Xinyue Li , Siyan Zhang , Mingyuan Zhang , Minghao Li , Hangshuo Guo , Zhaorong Li , Liangjie Dong , Fengshuo Zhang , Junlong Zhao . Competition of the “King of Transboundary Medicine”. University Chemistry, 2024, 39(9): 102-108. doi: 10.12461/PKU.DXHX202403034
5. [5]
  Jibin Miao , Changjie Mao , Baokang Jin . Exploration and Practice of Virtual and Real Combination Practical Curriculum During the Construction of the National Demonstration Center for Experimental Education: A Case Study of the National Demonstration Center for Experimental Chemistry & Chemical Engineering Education (Anhui University). University Chemistry, 2024, 39(7): 106-109. doi: 10.12461/PKU.DXHX202405021
6. [6]
  Manman Jin , Zhiguo Lv , Qingtao Niu . Teaching Reformation and Case Study for “Chemical Process Development and Design” Based on “Just-in-Time” Dynamic and Accurate Matching Industrial Needs. University Chemistry, 2024, 39(11): 108-116. doi: 10.12461/PKU.DXHX202403030
7. [7]
  Zhijun Huang , Jiawei Li , Mojin Lu , Fa Zhou , Limiao Chen , Jianhan Huang , Younian Liu . Spying Operation of the Rabies Virus. University Chemistry, 2024, 39(9): 164-169. doi: 10.12461/PKU.DXHX202403026
8. [8]
  Jin Tong , Shuyan Yu . Crystal Engineering for Supramolecular Chirality. University Chemistry, 2024, 39(3): 86-93. doi: 10.3866/PKU.DXHX202308113
9. [9]
  Yong Shu , Xing Chen , Sai Duan , Rongzhen Liao . How to Determine the Equilibrium Bond Distance of Homonuclear Diatomic Molecules: A Case Study of H₂. University Chemistry, 2024, 39(7): 386-393. doi: 10.3866/PKU.DXHX202310102
10. [10]
  Di Yang , Jiayi Wei , Hong Zhai , Xin Wang , Taiming Sun , Haole Song , Haiyan Wang . Rapid Detection of SARS-CoV-2 Using an Innovative “Magic Strip”. University Chemistry, 2024, 39(4): 373-381. doi: 10.3866/PKU.DXHX202312023
11. [11]
  Laiying Zhang , Yinghuan Wu , Yazi Yu , Yecheng Xu , Haojie Zhang , Weitai Wu . Innovation and Practice of Polymer Chemistry Experiment Teaching for Non-Polymer Major Students of Chemistry: Taking the Synthesis, Solution Property, Optical Performance and Application of Thermo-Sensitive Polymers as an Example. University Chemistry, 2024, 39(4): 213-220. doi: 10.3866/PKU.DXHX202310126
12. [12]
  Xiao-Qi Xu , Yapei Wang . Practice of Cultivating Multi-Disciplinary Talents with Comprehensive Skills through Demand-Driven, Individualized Education, and Humanities and Science Integration. University Chemistry, 2024, 39(6): 90-97. doi: 10.3866/PKU.DXHX202311049
13. [13]
  Lei Shi . Nucleophilicity and Electrophilicity of Radicals. University Chemistry, 2024, 39(11): 131-135. doi: 10.3866/PKU.DXHX202402018
14. [14]
  Yang YANG , Pengcheng LI , Zhan SHU , Nengrong TU , Zonghua WANG . Plasmon-enhanced upconversion luminescence and application of molecular detection. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 877-884. doi: 10.11862/CJIC.20230440
15. [15]
  Yuhao SUN , Qingzhe DONG , Lei ZHAO , Xiaodan JIANG , Hailing GUO , Xianglong MENG , Yongmei GUO . Synthesis and antibacterial properties of silver-loaded sod-based zeolite. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 761-770. doi: 10.11862/CJIC.20230169
16. [16]
  Wenyan Dan , Weijie Li , Xiaogang Wang . The Technical Analysis of Visual Software ShelXle for Refinement of Small Molecular Crystal Structure. University Chemistry, 2024, 39(3): 63-69. doi: 10.3866/PKU.DXHX202302060
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]
  Rui Gao , Ying Zhou , Yifan Hu , Siyuan Chen , Shouhong Xu , Qianfu Luo , Wenqing Zhang . Design, Synthesis and Performance Experiment of Novel Photoswitchable Hybrid Tetraarylethenes. University Chemistry, 2024, 39(5): 125-133. doi: 10.3866/PKU.DXHX202310050
19. [19]
  Wenbing Hu , Jin Zhu . Flipped Classroom Approach in Teaching Professional English Reading and Writing to Polymer Graduates. University Chemistry, 2024, 39(6): 128-131. doi: 10.3866/PKU.DXHX202310015
20. [20]
  Shicheng Yan . Experimental Teaching Design for the Integration of Scientific Research and Teaching: A Case Study on Organic Electrooxidation. University Chemistry, 2024, 39(11): 350-358. doi: 10.12461/PKU.DXHX202408036

Get Citation

PDF

XML

Metrics

PDF Downloads(3)
Abstract views(240)
HTML views(19)

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