STD NMR and molecular modelling insights into interaction of novel mannose-based ligands with DC-SIGN
Kotar, Anita, farmacevtka ...
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 with mannose moiety. The other two aromatic groups that are bound to [alpha]-D-mannose through 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 predicted hydrophobic interactions of aromatic moieties our results propose new contacts of substituted phenyl moiety in more polar area of flat binding site of DC-SIGN and thus offer new possibilities in further designing of novel, more potent DC-SIGN antagonists.
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