Virtual screening of the biological activity of fatty acid amides

Abstract

3D modeling of fatty acid amides was carried out in order to study their bioavailability indicators. Fatty acid amide complexes with the PPARα receptor were constructed by molecular docking. It was shown that fatty acid amides, based on Lipinsky’s rule of five, due to their low solubility in water, high lipophilicity and flexibility, have weak bioavailability, which limits their digestibility when taken orally. As a result of docking fatty acid amides with the PPARα receptor, stable complexes are formed. They are characterized by the presence of hydrogen bonds and a network of Van der Waals contacts.