Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 21, Issue 40, Pages 14165-14170Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201501196
Keywords
docking; integrin; metadynamics; methylation; peptides
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Funding
- AIRC [MFAG11899, IG13159]
- Italian Ministry for Health [RF-2011-02350836]
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We combined metadynamics, docking and molecular mechanics/generalised born surface area (MM/GBSA) rescoring methods to investigate the impact of single and multiple N-methylation on a set of RGD cyclopeptides displaying different affinity for integrin alpha IIb beta 3. We rationalised the conformational effects induced by N-methylation and its interplay with receptor affinity, obtaining good agreement with experimental data. This approach can be exploited before entering time-consuming and expensive synthesis and binding experiments.
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