Identification of Novel Adenosine A2A Receptor Antagonists by Virtual Screening | Zendy

Christopher J. Langmead | Zendy; Stephen P. Andrews | Zendy; Miles Congreve | Zendy; James C. Errey | Zendy; Edward Hurrell | Zendy; Fiona H. Marshall | Zendy; Jonathan S. Mason | Zendy; Christine M. Richardson | Zendy; N.J. Robertson | Zendy; Andrei Zhukov | Zendy; Malcolm Weir | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

Identification of Novel Adenosine A_2A Receptor Antagonists by Virtual Screening

Author(s) -

Christopher J. Langmead,

Stephen P. Andrews,

Miles Congreve,

James C. Errey,

Edward Hurrell,

Fiona H. Marshall,

Jonathan S. Mason,

Christine M. Richardson,

N.J. Robertson,

Andrei Zhukov,

Malcolm Weir

Publication year - 2012

Publication title -

journal of medicinal chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.01

H-Index - 261

eISSN - 1520-4804

pISSN - 0022-2623

DOI - 10.1021/jm201455y

Subject(s) - chemistry , virtual screening , adenosine , adenosine receptor , docking (animal) , homology modeling , ligand (biochemistry) , receptor , computational biology , pharmacology , stereochemistry , biochemistry , drug discovery , biology , agonist , enzyme , medicine , nursing

Virtual screening was performed against experimentally enabled homology models of the adenosine A(2A) receptor, identifying a diverse range of ligand efficient antagonists (hit rate 9%). By use of ligand docking and Biophysical Mapping (BPM), hits 1 and 5 were optimized to potent and selective lead molecules (11-13 from 5, pK(I) = 7.5-8.5, 13- to >100-fold selective versus adenosine A(1); 14-16 from 1, pK(I) = 7.9-9.0, 19- to 59-fold selective).

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research