Molecular modeling study of the effect of a group of compounds extracted from some essential oils on the KAS I enzyme in tuberculosis bacteria

Abstract

Objective: Procedure a molecular modeling study on a group of compounds extracted from aromatic oils in order to discover natural compounds that are anti-Tuberculosis bacilli.Materials and Methods: Molecular modeling was done by iGemdock software using Standard Docking. It required downloading the structure of the target enzyme KAS I from the Protein Data Bank website, and then the chemical compound formulas for 89 compounds extracted from essential oils were collected from the pubchem website. The formulas were drawn with the chemdraw program, and then the docking process was completed between the target enzyme KAS I and the studied compounds. In addition, the Applying Lepinski and Weber's rules to the group of studied compounds in order to predict the bioavailability of these compounds. Data for these two rules were collected from the Pubchem website..Results: The results showed that 19 compounds achieved a higher binding energy than the standard compound. These results indicate that it is possible to formulate these compounds as anti-Tuberculosis drugs.Conclusion: This theoretical study shed light on some natural compounds, including Apiginin, Stearic acid, Oleic Acid, and Arachidic Acid found in some essential oils, which had high binding energies compared to the standard ones, as their energy reached -78.1 KJ/mol and reached the binding energies of the compounds are respectively (-104.81,-90.23, -89.62, -89.38) and therefore they can beconsidered as new substrates in targeting bacilli and reducing their high resistance to the antibiotics used.