Investigation of the transition metal ions (Co2+ , Mn2+ ) complexation process with pravastatin by high-resolution NMR spectroscopy and MD methods

The paper studies the complexation of pravastatin with transition metal ions (Co ²⁺ , Mn ²⁺ ) using high-resolution nuclear magnetic resonance (NMR) spectroscopy and molecular dynamics (MD) methods. It was shown that the presence of transition metal ions leads to changes in ¹ H, ¹³ C NMR chemical shifts of CH ₂ -14, CH-15, CH ₂ -16 groups of pravastatin. MD modeling for systems of pravastatin aqueous solutions with cobalt and manganese ions confirms the experimental assumption about the most probable area of metal ions near the pravastatin molecule.