Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Jesús M. Planesas"'
Publikováno v:
Journal of Molecular Graphics and Modelling. 60:1-14
Several examples of allosteric modulators of GPCRs have been reported recently in the literature, but understanding their molecular mechanism presents a new challenge for medicinal chemistry. For the specific case of the cellular receptor CXCR4, it i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::27257cf81387cfed4511485a302ae94b
https://doi.org/10.1016/j.jmgm.2015.05.004
https://doi.org/10.1016/j.jmgm.2015.05.004
Autor:
Jesús M. Planesas, Florent Petronin, Arnaud Sinan Karaboga, Violeta I. Pérez-Nueno, Jordi Teixidó, Michel Souchet
Publikováno v:
Journal of Chemical Information and Modeling. 53:1043-1056
HIV infection is initiated by fusion of the virus with the target cell through binding of the viral gp120 protein with the CD4 cell surface receptor protein and the CXCR4 or CCR5 coreceptors. There is currently considerable interest in developing nov
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c00379c8f4bbfb85da77ab6663776568
https://doi.org/10.1021/ci400037y
https://doi.org/10.1021/ci400037y
Publikováno v:
Journal of Molecular Graphics and Modelling. 38:123-136
Herein we analyze in depth the receptor-based virtual screening (VS) performance of the five recent crystallized CXCR4 structures along with a CXCR4 rhodopsin-based homology model. All CXCR4 Protein Data Bank (PDB) structures are co-crystallized with
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a484b89337ed2f5b856b008cee301e6f
https://doi.org/10.1016/j.jmgm.2012.06.010
https://doi.org/10.1016/j.jmgm.2012.06.010
Publikováno v:
AIP Conference Proceedings.
CXCR4 is a promiscuous receptor, which binds multiple diverse ligands. As usual in promiscuous proteins, CXCR4 has a large binding site, with multiple subsites, and high flexibility. Hence, it is not surprising that it is involved in the phenomenon o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5e0d473811abca18cdb454be3a1c0595
https://doi.org/10.1063/1.4898789
https://doi.org/10.1063/1.4898789
Publikováno v:
Journal of chemical information and modeling. 51(4)
Conventional docking-based virtual screening (VS) of chemical databases is based on the ranking of compounds according to the values retrieved by a scoring function (typically, the binding affinity estimation). However, using the most suitable scorin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a4af8eb9e3048996f0da75906bc23bc0
https://pubmed.ncbi.nlm.nih.gov/21417262
https://pubmed.ncbi.nlm.nih.gov/21417262
Publikováno v:
Organic & Biomolecular Chemistry; 1/28/2016, Vol. 14 Issue 4, p1165-1176, 12p
Autor:
Puig de la Bellacasa, Raimon, Gibert, Albert, Planesas, Jesás M., Ros-Blanco, Laia, Batllori, Xavier, Badía, Roger, Clotet, Bonaventura, Esté, José, Teixidó, Jordi, Borrell, José I.
Publikováno v:
Organic & Biomolecular Chemistry; 1/28/2016, Vol. 14 Issue 4, p1455-1472, 18p