Study on Molecular Characteristics of Extracts from Chamaecyparis obtusa to Assess Their Radical Scavenging Activity

Excessive Reactive Oxygen Species cause various diseases and aging processes. Elemol is one of the major components of Chamaecyparis obtusa essential oil, and its aroma is known for its potential anti-aging and anti-inflammatory effects. Some common chemical constituents found in the cypress essential oil are alpha-pinene, Limonene, Sesquiterpenes, and so on. They are known for their potential psychological effects, such as invigorating and mood-enhancing properties, as well as medicinal benefits.

In his paper, the theoretical and computational analysis of the radical scavenging activity of those various antioxidant compounds was performed. To assess the molecule's effectiveness and analyze molecular data, a three-dimensional structure of each molecule was built using computer simulations. Optimized shape and energy of optimization were found. Molecular properties such as molecular weight, dipole moment, polarizability, van der Waals volume, and surface area were studied to compare the physical and chemical behaviors of the compounds. Specifically, the dipole moment was calculated to predict the activity of each molecule. An electrostatic potential map was also obtained to predict the behaviors of the molecular dynamics. A quantum mechanics approach, such as the Density Functional Theory (DFT), was employed in the biochemical and chemiophysical analysis.