期刊
ANTIBIOTICS-BASEL
卷 8, 期 2, 页码 -出版社
MDPI
DOI: 10.3390/antibiotics8020073
关键词
enzyme inhibitors; calix[n]arene; endonuclease; anti-viral activity; H3N2 virus; molecular docking
资金
- Spanish Ministry of Economy and Competitiveness [CTQ2017-87974-R]
- Fundacion Seneca del Centro de Coordinacion de la Investigacion de la Region de Murcia [20988/PI/18, 20524/PDC/18]
- e-infrastructure program of the Research Council of Norway
- supercomputer center of UiT-the Arctic University of Norway
- Poznan Supercomputing Center
Inhibition of H3N2 influenza PA endonuclease activity by a panel of anionic calix[n]arenes and beta-cyclodextrin sulfate has been studied. The joint experimental and theoretical results reveal that the larger, more flexible and highly water-soluble sulfonato-calix[n]arenes have high inhibitory activity, with para-sulfonato-calix[8]arene, SC8, having an IC50 value of 6.4 mu M. Molecular docking calculations show the SC8 can interact at both the polyanion binding site and also the catalytic site of H3N2 influenza PA endonuclease.
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