Understanding how a new metallodrug aggregates at the molecular level

What is it about?

In this contribution we have used computer simulations to investigate the molecular structure of Rh-Met, a recently developed metallodrug that combines two biologically interesting components: metformin, widely known for its role in regulating glucose metabolism, and an oxoaporphine alkaloid incorporated into a rhodium(III) complex. This combination is being explored for its potential antidiabetic and anticancer properties.

Featured Image

Photo by Braňo on Unsplash

Photo by Braňo on Unsplash

Why is it important?

The study focuses on an important question: what keeps the different parts of the drug together, and how do they interact at the molecular level? To answer this question, we used quantum-chemical calculations based on Density Functional Theory (DFT). These calculations make it possible to describe how electrons are distributed within the molecule and to identify the chemical interactions that determine its structure and mutual stability. Particular attention was given to the interactions between the positively and negatively charged components of Rh-Met and to the weaker interactions that occur between neighboring molecules. Using complementary computational approaches, the researchers were able to visualize and quantify these interactions, revealing how a complex network of chemical contacts contributes to the organization of the drug in its crystalline structure. The calculations also provided information about the chemical bonds involving the rhodium center, showing how the local electronic structure of the metal complex contributes to its overall properties. In this way, the simulations provide a molecular-level picture that complements the experimental X-ray structure.

Perspectives