<p>This work investigates the complexation process of transition metal ions (Zn²⁺, Mn²⁺, Ni²⁺) with lovastatin using high-resolution NMR spectroscopy and molecular dynamics (MD). Analysis of the ¹H NMR spectra showed that the addition of Mn²⁺ and Ni²⁺ ions to a solution of lovastatin in deuterated acetone (C₃D₆O) leads to changes in the line shape and chemical shifts of the CH-15 and CH₂-16 signals. In contrast, similar ¹H NMR experiments with the lovastatin-Zn²⁺ system showed no such changes. The DOSY NMR spectra revealed changes in the self-diffusion coefficients (D) of lovastatin in the presence of Mn²⁺ and Ni²⁺ ions compared to lovastatin in pure deuterated acetone(C₃D₆O). Based on the experimental results a suggestion was proposed regarding possible binding locale for Mn²⁺ and Ni²⁺ ions on the lovastatin molecule. This assumption is confirmed by the results of molecular dynamics (MD) simulations of the corresponding systems.</p>