Abstract
We combined metadynamics, docking and molecular mechanics/generalised born surface area (MM/GBSA) re-scoring methods to investigate the impact of single and multiple N-methylation on a set of RGD cyclopeptides displaying different affinity for integrin αIIbβ3. 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.
Original language | English |
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Pages (from-to) | 14165-14170 |
Number of pages | 6 |
Journal | Chemistry - A European Journal |
Volume | 21 |
Issue number | 40 |
DOIs | |
Publication status | Published - Sep 28 2015 |
Keywords
- docking
- integrin
- metadynamics
- methylation
- peptides
ASJC Scopus subject areas
- Medicine(all)