4.6 Article

Structural Basis of Artemisinin Binding Sites in Serum Albumin with the Combined Use of NMR and Docking Calculations

期刊

MOLECULES
卷 27, 期 18, 页码 -

出版社

MDPI
DOI: 10.3390/molecules27185912

关键词

artemisinin; serum albumin; STD NMR; STD-TOCSY NMR; TR-NOESY NMR; INPHARMA NMR; docking calculations

资金

  1. European Union (European Social Fund)
  2. Greek national funds [EDBM34 MIS 82309]
  3. Operational Program Human Resources Development, Education
  4. Operational Program Lifelong Learning

向作者/读者索取更多资源

This study investigates the structural basis of the interaction between artemisinin and human and bovine serum albumin using a combined strategy of experiments and calculations. The results suggest that artemisinin competes for binding sites with other drugs and interacts with bovine serum albumin in the presence of A. annua extract.
Artemisinin is known to bind to the main plasma protein carrier serum albumin (SA); however, there are no atomic level structural data regarding its binding mode with serum albumin. Herein, we employed a combined strategy of saturation transfer difference (STD), transfer nuclear Overhauser effect spectroscopy (TR-NOESY), STD-total correlation spectroscopy (STD-TOCSY), and Interligand Noes for PHArmacophore Mapping (INPHARMA) NMR methods and molecular docking calculations to investigate the structural basis of the interaction of artemisinin with human and bovine serum albumin (HSA/BSA). A significant number of inter-ligand NOEs between artemisinin and the drugs warfarin and ibuprofen as well as docking calculations were interpreted in terms of competitive binding modes of artemisinin in the warfarin (FA7) and ibuprofen (FA4) binding sites. STD NMR experiments demonstrate that artemisinin is the main analyte for the interaction of the A. annua extract with BSA. The combined strategy of NMR and docking calculations of the present work could be of general interest in the identification of the molecular basis of the interactions of natural products with their receptors even within a complex crude extract.

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