IN SILICO AND IN VIVO STUDY OF THE BIOLOGICAL ACTIVITY OF LİMONİUM CASPİUM WİLLD. FLAVONOIDS FROM THE FLORA OF AZERBAIJAN

Abstract

The article provides information on a study conducted to evaluate the biological activity, toxicological parameters, pharmacological properties, and molecular interaction of the flavonoids myricetin (M1), myricitrin (M2), and myricetin-3′-O-sulfate (M3) isolated from the roots of Limonium caspium (Willd.) P.Fourn (Plumbaginaceae), a species distributed along the Caspian coastal region of Azerbaijan, using in silico methods, In addition, their hemostatic properties were investigated in vivo. The biological activity and toxicity of the flavonoids were comparatively evaluated using in silico tools (PASS Online, ProTox 3.0, SwissADME, SwissTarget), as well as their hemostatic activity was studied in vivo. Molecular docking was performed using AutoDock Vina 4.2 software. The M3 compound was used as the ligand, and plasmin as the target protein. All three flavonoids exhibited low toxicity and complied with Ghose rule, confirming their favorable drug-likeness characteristics. Based on the obtained in silico predictions, the M3 flavonoid demonstrated the highest hemostatic potential among the tested compounds. To confirm the predicted data in vivo, M3 compound was administered to white rats of the species Rattus norvegicus (outbred colony). At the end of the experiment, all test animals showed a significant increase in platelet count accompanied by a reduction in blood clotting time. The results of the molecular docking studies supported the potential use of M3 compound as an inhibitor of plasmin. These findings suggest that M3 compound is a promising candidate for future pharmacological research as a hemostatic agent.