Paper Citing NAMD - Abstract
Kotar, Anita; Tomasic, Tihomir; Zivkovic, Martina Lenarcic; Jug, Gregor; Plavec, Janez; Anderluh, Marko
STD NMR and molecular modelling insights into interaction of novel mannose-based ligands with DC-SIGN
ORGANIC & BIOMOLECULAR CHEMISTRY, 14:862-875, 2016
Study of interaction of mannose-based ligands with receptor DC-SIGN using high resolution NMR in combination with molecular modelling showed that four alpha-D-mannoside ligands interact with the binding site predominantly through the mannose moiety. The other two aromatic groups that are bound to alpha-D-mannose through a glycerol linker demonstrate interaction that can be related to their substitution pattern. Ligand with naphthyl and meta-substituted phenyl ring exhibited the most favourable binding characteristics. In addition to the predicted hydrophobic interactions of aromatic moieties our results propose new contacts of substituted phenyl moiety in the more polar area of the flat binding site of DC-SIGN and thus offer new possibilities in further designing of novel, more potent DC-SIGN antagonists.
