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Demystifying P2Y(1) Receptor Ligand Recognition through Docking and Molecular Dynamics Analyses

We performed a molecular modeling analysis of 100 nucleotide-like bisphosphates and 46 non-nucleotide arylurea derivatives previously reported as P2Y(1)R binders using the recently solved hP2Y(1)R structures. We initially docked the compounds at the X-ray structures and identified the binding modes...

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Pubblicato in:J Chem Inf Model
Autori principali: Ciancetta, Antonella, O’Connor, Robert D., Paoletta, Silvia, Jacobson, Kenneth A.
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2017
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC5953180/
https://ncbi.nlm.nih.gov/pubmed/29182323
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.7b00528
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