School of Molecular Bioscience, University of Sydney, Sydney, NSW, Australia.
Anal Bioanal Chem. 2013 Aug;405(20):6563-72. doi: 10.1007/s00216-013-7068-x. Epub 2013 Jun 11.
The binding of a natural anthocyanin to influenza neuraminidase has been studied employing mass spectrometry and molecular docking. Derived from a black elderberry extract, cyanidin-3-sambubiocide has been found to be a potent inhibitor of sialidase activity. This study reveals the molecular basis for its activity for the first time. The anthocyanin is shown by parallel experimental and computational approaches to bind in the so-called 430-cavity in the vicinity of neuraminidase residues 356-364 and 395-432. Since this antiviral compound binds remote from Asp 151 and Glu 119, two residues known to regulate neuraminidase resistance, it provides the potential for the development of a new class of antivirals against the influenza virus without this susceptibility.
采用质谱法和分子对接研究了天然花色苷与流感神经氨酸酶的结合。矢车菊素-3-桑布比定来源于黑接骨木提取物，被发现是一种有效的唾液酸酶抑制剂。本研究首次揭示了其活性的分子基础。通过平行的实验和计算方法，花色苷被显示在神经氨酸酶残基 356-364 和 395-432 附近的所谓 430 腔中结合。由于这种抗病毒化合物与已知调节神经氨酸酶耐药性的两个残基 Asp 151 和 Glu 119 结合较远，因此它为开发一类新的抗流感病毒药物提供了潜力，而不会产生这种易感性。
