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Molecular Docking and Molecular Dynamics (MD) Simulation of Human Anti-Complement Factor H (CFH) Antibody Ab42 and CFH Polypeptide.

Publication ,  Journal Article
Yang, B; Lin, S-J; Ren, J-Y; Liu, T; Wang, Y-M; Li, C-M; Xu, W-W; He, Y-W; Zheng, W-H; Zhao, J; Yuan, X-H; Liao, H-X
Published in: Int J Mol Sci
May 25, 2019

An understanding of the interaction between the antibody and its targeted antigen and knowing of the epitopes are critical for the development of monoclonal antibody drugs. Complement factor H (CFH) is implied to play a role in tumor growth and metastasis. An autoantibody to CHF is associated with anti-tumor cell activity. The interaction of a human monoclonal antibody Ab42 that was isolated from a cancer patient with CFH polypeptide (pCFH) antigen was analyzed by molecular docking, molecular dynamics (MD) simulation, free energy calculation, and computational alanine scanning (CAS). Experimental alanine scanning (EAS) was then carried out to verify the results of the theoretical calculation. Our results demonstrated that the Ab42 antibody interacts with pCFH by hydrogen bonds through the Tyr315, Ser100, Gly33, and Tyr53 residues on the complementarity-determining regions (CDRs), respectively, with the amino acid residues of Pro441, Ile442, Asp443, Asn444, Ile447, and Thr448 on the pCFH antigen. In conclusion, this study has explored the mechanism of interaction between Ab42 antibody and its targeted antigen by both theoretical and experimental analysis. Our results have important theoretical significance for the design and development of relevant antibody drugs.

Duke Scholars

Published In

Int J Mol Sci

DOI

EISSN

1422-0067

Publication Date

May 25, 2019

Volume

20

Issue

10

Location

Switzerland

Related Subject Headings

  • Protein Conformation
  • Peptides
  • Neoplasms
  • Molecular Dynamics Simulation
  • Molecular Docking Simulation
  • Humans
  • Epitopes
  • Complementarity Determining Regions
  • Complement Factor H
  • Chemical Physics
 

Citation

APA
Chicago
ICMJE
MLA
NLM
Yang, B., Lin, S.-J., Ren, J.-Y., Liu, T., Wang, Y.-M., Li, C.-M., … Liao, H.-X. (2019). Molecular Docking and Molecular Dynamics (MD) Simulation of Human Anti-Complement Factor H (CFH) Antibody Ab42 and CFH Polypeptide. Int J Mol Sci, 20(10). https://doi.org/10.3390/ijms20102568
Yang, Bing, Shu-Jian Lin, Jia-Yi Ren, Tong Liu, Yue-Ming Wang, Cheng-Ming Li, Wen-Wen Xu, et al. “Molecular Docking and Molecular Dynamics (MD) Simulation of Human Anti-Complement Factor H (CFH) Antibody Ab42 and CFH Polypeptide.Int J Mol Sci 20, no. 10 (May 25, 2019). https://doi.org/10.3390/ijms20102568.
Yang B, Lin S-J, Ren J-Y, Liu T, Wang Y-M, Li C-M, et al. Molecular Docking and Molecular Dynamics (MD) Simulation of Human Anti-Complement Factor H (CFH) Antibody Ab42 and CFH Polypeptide. Int J Mol Sci. 2019 May 25;20(10).
Yang, Bing, et al. “Molecular Docking and Molecular Dynamics (MD) Simulation of Human Anti-Complement Factor H (CFH) Antibody Ab42 and CFH Polypeptide.Int J Mol Sci, vol. 20, no. 10, May 2019. Pubmed, doi:10.3390/ijms20102568.
Yang B, Lin S-J, Ren J-Y, Liu T, Wang Y-M, Li C-M, Xu W-W, He Y-W, Zheng W-H, Zhao J, Yuan X-H, Liao H-X. Molecular Docking and Molecular Dynamics (MD) Simulation of Human Anti-Complement Factor H (CFH) Antibody Ab42 and CFH Polypeptide. Int J Mol Sci. 2019 May 25;20(10).

Published In

Int J Mol Sci

DOI

EISSN

1422-0067

Publication Date

May 25, 2019

Volume

20

Issue

10

Location

Switzerland

Related Subject Headings

  • Protein Conformation
  • Peptides
  • Neoplasms
  • Molecular Dynamics Simulation
  • Molecular Docking Simulation
  • Humans
  • Epitopes
  • Complementarity Determining Regions
  • Complement Factor H
  • Chemical Physics