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Quantitative Structure-Activity Relationship of Peptides Binding to the Class II Major Histocompatibility Complex Molecule A(q) Associated with Autoimmune Arthritis.

Holm, Lotta; Frech, Kristina; Dzhambazov, Balik LU ; Holmdahl, Rikard LU ; Kihlberg, Jan and Linusson, Anna (2007) In Journal of Medicinal Chemistry 50(9). p.2049-2059
Abstract
Presentation of (glyco)peptides by the class II major histocompatibility complex molecule Aq to T cells plays a central role in collagen-induced arthritis, an animal model for the autoimmune disease rheumatoid arthritis. A peptide library was designed using statistical molecular design in amino acid space in which five positions in the minimal mouse collagen type II binding epitope CII260-267 were varied. A substantially reduced peptide library of 24 peptides with diverse and representative molecular characteristics was selected, synthesized, and evaluated for the binding strength to Aq. A multivariate QSAR model was established by correlating calculated descriptors, compressed to its principle properties, with the binding data using... (More)
Presentation of (glyco)peptides by the class II major histocompatibility complex molecule Aq to T cells plays a central role in collagen-induced arthritis, an animal model for the autoimmune disease rheumatoid arthritis. A peptide library was designed using statistical molecular design in amino acid space in which five positions in the minimal mouse collagen type II binding epitope CII260-267 were varied. A substantially reduced peptide library of 24 peptides with diverse and representative molecular characteristics was selected, synthesized, and evaluated for the binding strength to Aq. A multivariate QSAR model was established by correlating calculated descriptors, compressed to its principle properties, with the binding data using partial least-square regression. The model was successfully validated by an external test set. Interpretation of the model provided a molecular property binding motif for peptides interacting with Aq. The information may be useful in future research directed toward new treatments of rheumatoid arthritis. (Less)
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Contribution to journal
publication status
published
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in
Journal of Medicinal Chemistry
volume
50
issue
9
pages
2049 - 2059
publisher
American Chemical Society (ACS)
external identifiers
  • wos:000245954600007
  • scopus:34247575118
ISSN
1520-4804
DOI
10.1021/jm061209b
language
English
LU publication?
yes
id
b545cdfa-1d63-4fab-bf98-37497c82051e (old id 167726)
alternative location
http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=17425295&dopt=Abstract
date added to LUP
2007-07-13 12:05:27
date last changed
2017-01-01 04:20:02
@article{b545cdfa-1d63-4fab-bf98-37497c82051e,
  abstract     = {Presentation of (glyco)peptides by the class II major histocompatibility complex molecule Aq to T cells plays a central role in collagen-induced arthritis, an animal model for the autoimmune disease rheumatoid arthritis. A peptide library was designed using statistical molecular design in amino acid space in which five positions in the minimal mouse collagen type II binding epitope CII260-267 were varied. A substantially reduced peptide library of 24 peptides with diverse and representative molecular characteristics was selected, synthesized, and evaluated for the binding strength to Aq. A multivariate QSAR model was established by correlating calculated descriptors, compressed to its principle properties, with the binding data using partial least-square regression. The model was successfully validated by an external test set. Interpretation of the model provided a molecular property binding motif for peptides interacting with Aq. The information may be useful in future research directed toward new treatments of rheumatoid arthritis.},
  author       = {Holm, Lotta and Frech, Kristina and Dzhambazov, Balik and Holmdahl, Rikard and Kihlberg, Jan and Linusson, Anna},
  issn         = {1520-4804},
  language     = {eng},
  number       = {9},
  pages        = {2049--2059},
  publisher    = {American Chemical Society (ACS)},
  series       = {Journal of Medicinal Chemistry},
  title        = {Quantitative Structure-Activity Relationship of Peptides Binding to the Class II Major Histocompatibility Complex Molecule A(q) Associated with Autoimmune Arthritis.},
  url          = {http://dx.doi.org/10.1021/jm061209b},
  volume       = {50},
  year         = {2007},
}