Docking of sialic acid analogues against influenza A hemagglutinin: a correlational study between experimentally measured and computationally estimated affinities
作者： Mohammed Noor Al-qattan , Mohd Nizam Mordi
DOI: 10.1007/S00894-009-0618-7
关键词:
摘要: A molecular docking tool of AutoDock3.05 was evaluated for its ability to reproduce experimentally determined affinities various sialic acid analogues toward hemagglutinin influenza virus. With the exception those with a C6-modified glycerol side chain, experimental binding most (C2, C4 and C5-substituted) by viral hemadsorption inhibition assay, hemagglutination assay nuclear magnetic resonance correlated well computationally estimated free energy binding. Sialic modified chains showed only poor correlation between inhibitor scores, suggesting high mobility glutamic chain at pocket, which is difficult simulate using flexi-rigid approach. In conclusion, except some glycerol-substituted analogues, results effectiveness searching scoring functions in estimating hemagglutinin, making it reliable screening database virtually designed inhibitors.
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