Molecular modeling in search of biological activity of 4-thioquinoline derivatives

Abstract

Today, molecular modeling of compounds, such as derivatives of nitrogen-containing heterocycles, plays a significant role in the development of bioregulators, with quinoline derivatives being particularly important.The peculiarities of calculating molecular structure descriptors and assessing the toxicity of quinoline derivatives have been considered. As a result of chemometric studies, molecular structure descriptors have been identified that can reduce the toxicity of compounds and increase their permeability through cell membranes. Molecular modeling has shown that derivatives of 2-methylquinoline-4-thiol may exhibit high biological potential.