The aim of the study was to determine the possibility of suppression of the prostaglandin synthesis by new derivatives of N-phenylanthranilic acids; they inhibit the activity of the microsomal prostaglandin E synthase-1 (mPGES-1) enzyme using the method of a flexible molecular docking. For the docking studies the crystallographic structural models with high resolution from Protein Data Bank were used: mPGES-1 in the complex with glutathione (pdb code 4AL0). A flexible molecular docking was carried out using the Molecular Operating Environment (MOE) software package. According to the results of the docking studies four scoring functions were calculated (Affinity dG Scoring, Alpha HB Scoring, London dG Scoring, GBVI/WSA dG Scoring). The values of the scoring functions calculated indicate the thermodynamic probability and energy favorability of forming complexes between molecules of the substances under research and the specified receptor, in which arrangement of ligands in the active site of the receptor and residues of amino acids of side chains are of similar geometry and types of binding of the known inhibitors of mPGES-1 determined on the basis of the crystallographic studies.

The analysis of serotonin derivatives from safflower seeds Safflower, or American saffron, or wild saffron, or thistle (Carthamus tinctorius L.) is found both in the wild form as a weed and in the cultivated form. About 200 chemical components have been isolated from various organs of safflower, including coumarins, flavonoids, steroids, glycosides, pigments and fatty oils. To date, safflower is used as a dietary supplement with the antidiabetic, antihypertensive, antioxidant, anti-inflammatory, reparative and other types of activity. Taking into account the above-mentioned properties of the plant further pharmacognostic studies of safflower is relevant. Aim. To analyze serotonin derivatives in domestic varieties of safflower. Materials and methods. For the preliminary analysis of serotonin derivatives in the alcoholic extract from safflower seeds the paper and thin layer chromatographies (TLC and PC) were used. For further studies of the chemical composition of the alcoholic extract obtained the high-performance liquid chromatography reversed-phase, UV-and mass-spectroscopy were used. Results and discussion. Using the preliminary chromatographic analysis (TLC and PC) of the safflower seed extracts two substances with an indole heterocycle were identified. On the chromatogram of the HPLC method two dominant substances were detected, for which the UV-and mass-spectra were determined. These compounds were identified as N-feruloylserotonin and N-cumaroylserotonin. Conclusions. For the first time serotonin derivatives have been identified from seeds of domestic varieties of safflower.