Communications

Process of complexation of lovastatin with transition metal ions (cobalt, gadolinium) explored by high resolution NMR spectroscopy and molecular dynamics

T. R. Islamov, O. V. Aganova, I. Z. Rakhmatullin, A. R. Yulmetov, A. S. Tarasov, V. V. Klochkov

Institute of Physics, Kazan Federal University, 420008 Kazan, Russian Federation

Abstract: The work is devoted to investigation of the process of complexation of lovastatin with transition metal ions (cobalt and gadolinium) by ¹H, ¹H–¹³C heteronuclear multiple bond correlation (HMBC) nuclear magnetic resonance (NMR) and molecular dynamics (MD) methods. According to the obtained results, Co²⁺ ions interact with lovastatin at a more external position possibly favoring oxygen-rich regions in the periphery of the molecule. Gd³⁺ ions tend to localize in a more internal region of the lovastatin ring that contains groups 14–17 compared to Co²⁺.

Keywords: NMR spectroscopy, lovastatin, cobalt, gadolinium, molecular dynamics, statins.

Received: 11.08.2025
Accepted: 03.10.2025

Language: English

DOI: 10.71267/mencom.7885