Mechanistic insights of polyphenolic compounds from rosemary bound to their protein targets obtained by molecular dynamics simulations and free-energy calculations

HIGHLIGHTS

• who: Samo Leu0161nik and collaborators from the Laboratory of Physical Chemistry and Chemical Thermodynamics, Faculty of Chemistry and Chemical, University of Maribor, Smetanova ulica, Maribor have published the article: Mechanistic Insights of Polyphenolic Compounds from Rosemary Bound to Their Protein Targets Obtained by Molecular Dynamics Simulations and Free-Energy Calculations, in the Journal: Foods 2023, 408 of /2023/
• what: The authors focus on the protein targets identified in the aforementioned inverse molecular docking study that are important for human health, namely, human immunodeficiency virus 1 (HIV-1) protease, K-RAS, and coagulation factor X. Due . . .
  

   

  

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