Comprehensive study on the stereoselective epoxidation of aromatic atlantone: mechanism, ADME analysis, and potential as COVID-19 drug
摘要
This work presents a theoretical investigation of the epoxidation reaction of 2-methyl-6-(4-methylphenyl)hept-2-en-4-one using hydrogen peroxide in the presence of sodium hydroxide and ethanol as a solvent. The study was conducted using density functional theory (DFT) with the 6-311G(d,p) basis set. Calculations of activation energies for the transition states revealed the stereoselectivity of the reaction, with theoretical results closely matching experimental data. Additionally, an electronic localization function (ELF) analysis was performed to clarify the reaction mechanism. A docking study was also conducted to predict potential drug candidates against COVID-19.