Thesis:

Studying the interactions of compounds extracted from Ferula ovina (Boiss.) Boiss plant on protein receptors by molecular docking method.

Effective plant substances, including primary and secondary metabolites, have unique biological properties in treating diseases, eliminating viruses, bacteria, and pathogenic agents such as amoebas, parasites, and larvae, and are also used in the discovery and synthesis of new drugs. be. The possibility of discovering a natural drug that does not require structural correction or preparing a certain structure as a drug is very rare. Drug design begins with finding the drug target and the leader compound, in the next step the leader compound is optimized and then different criteria are measured in extracellular and intracellular preclinical studies for the leader molecules until the final compounds enter the stage. In this research, using Autodoc Tools, Yasara and Ligaplot software, we have researched the inhibitory power of compounds extracted from Ferula ovina for the treatment of diabetes. At first, the essential oil of the aerial parts of Coma plant (Ferula ovina) was separated by water distillation with the help of microwaves and analyzed and identified by gas chromatography-mass spectrometry. In the next step, the inhibitory power of the identified essential oil compounds from the Koma plant on the active site of alpha-glucosidase enzyme was investigated for the treatment of diabetes. Eight compounds with the conformation corresponding to the highest (most negative) binding energy were identified. The highest amount of alpha-glucosidase enzyme inhibitor was related to the combination of alpha-terpinyl acetate with binding energy value of -5.49 kcal/mol. This compound has formed a hydrophobic hydrogen bond with the amino acids valine, arginine, asparagine, leucine, phenylalanine, tyrosine, proline and glycine. Hydrophobic and hydrogen bonds with the active site and stability of the protein-ligand complex by solvent molecules play a significant role in inhibiting enzymes. The inhibitory effect of alpha-terpinyl acetate was lower compared to the drug metformin, which is currently used to treat diabetes. The binding energy of metformin drug, which was investigated by molecular docking method like essential oil compounds, was -6.63. Other identified compounds of Ferula ovina essential oil, which were analyzed by Autodock Tools software, had lower binding energy than metformin.

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