DPPH Antioxidant Assays, Molecular Docking Studies and ADMET Predictions of Some 4-Chloromethyl Substituted Coumarin Compounds

Authors : Gamze Özgül Artuç

Pages : 29-49

Doi:10.37094/adyujsci.1572580

View : 118 | Download : 148

Publication Date : 2024-12-31

Article Type : Research Paper

Abstract :Coumarins and their derivatives, which are secondary metobalites of many plants, are heterocyclic bioactive compounds with various biological properties. Due to these properties, the synthesis of various derivatives and the investigation of their properties are of great interest. 4-(chloromethyl)-7-hydroxy-5-methyl coumarin (1), 4-(chloromethyl)-7-hydroxy-8-methyl coumarin (2), and 4-(chloromethyl)-7-hydroxy coumarin (3) synthesized by Pechmann condensation reaction and characterized by FT-IR, NMR spectral data and elemental analysis data. The antioxidant capacities of the compounds were investigated by difhenyl-2-picrylhydrazyl (DPPH) radical scavenger assay using the UV-Vis spectrophotometric method. The interactions of the compounds with ROS-producing cytochrome P-450, xanthine oxidase, lipooxygenase, monoamine oxidase, and nicotinamide adenine dinucleotide phosphate oxidase enzymes were investigated by molecular docking. All compounds interacted well in the active binding site of most of the enzymes (about 6-8 kcal/mol). The pharmacokinetic and toxicokinetic properties of the compounds, indicating their potential as drug candidates, were analyzed by ADMET predictions. All the results obtained showed that the compounds have properties that could be drug candidates.
Keywords : Kumarin, Antioksidan, Moleküler yerleştirme, ADMET