Researchers find a simple way to predict the properties of compounds of drugs with metals

Reviewed by Emily Henderson, B.Sc. Jan 16 2023

RUDN University chemists, biologists and physicians have found a simple way to predict the properties of compounds of drugs with metals. This can be done using topological indices – numbers that describe the structure of the molecule. The results will help finding new metal complexes that will improve the activity of existing drugs. The results are published in Pharmaceuticals.

Biologically active substances, when combined with metals, change their properties. The formation of such complexes can change the course of chemical reactions, affect the absorption process and other stages of drug action. Often changes occur in the direction of increasing biological activity. Therefore, scientists are looking for such complexes – chelates , which would improve the effect of known drugs. A team of biologists, chemists and physicians from RUDN University has proposed a method that allows you to predict the properties and structure of chelates . The objectivity of the method was tested in a series of experiments.

The creation of complexes of biogenic molecules with metals is a widespread strategy for the search for new, stronger drugs. To use various chelate complexes in medicine, it is necessary to study many aspects – stability, toxicity, and formation conditions. This is the only way to understand how they will act in biological processes.”

Maria Morozova, PhD, Associate Professor, Department of Pharmaceutical and Toxicological Chemistry, RUDN University

RUDN scientists studied complexes with zinc. The authors showed that their properties can be predicted using the so-called topological indices. This is a set of numbers that characterize the structure of a molecule. The researchers looked at 10 amino acids in conjunction with zinc and found an association between topological indices and lipophilicity . This is a property of substances that shows their affinity with fats.

The authors tested the approach experimentally. For this, RUDN University scientists studied the effect of zinc complexes on the infusoria Spirostomum ambiguum, which is often used in toxicological and pharmacological research. The lifetime of ciliates in metal complexes of amino acids as it turned out depends on lipophilicity and accordingly is illustrated by topological indices. Thus, a direct relationship can be established between the structure of a molecule and its biological properties. For example, the zinc chelate complex and the amino acids methionine are more active than others in destroying bacteria in a biofilm – a conglomerate of microorganisms “glued” to each other.

“The diversity of biological activity of chelate complexes poses a challenge for scientists. It is necessary to develop approaches to studying the properties and mechanisms of action of these structures. Our results are the next piece in this vast puzzle. We have shown that it is possible to describe the structures of chelates using simple topological indices. The success of the result obtained is confirmed in the experiment with S. ambiguum,” Anton Syroeshkin, Doctor of Science in Biology, professor, Head of the Department of Pharmaceutical and Toxicological Chemistry, RUDN University.