In vitro Genotoxicity and In silico Docking Analyses of the Essential Oils of Thuja orientalis

Abstract

Two main objectives were pursued to assess the reliability of Thuja orientalis essential oils (TOEO). The first objective was to extract TOEO, analyze them by GC‐MS, and determine their in vitro genotoxicity against selected plants using the RAPD‐PCR method. The second objective was to evaluate the in‐silico toxicity of TOEO. The binding sites and energies of each content was calculated against B‐DNA. In‐silico analyses were performed using a simulation program, AutoDock Vina, and Toxicity Estimation Software Tools. 3‐carene, cedrol, and 2‐pinene were identified as the predominant components. In vitro studies showed that the TOEO had a more significant impact on reducing genomic stability in wheat compared to the amaranth. The lowest stability was determined as 39.78% in wheat and 53.58% in amaranth. Cedrol (‐5,7 kcal/mol) and selinene (‐5,6 kcal/mol) exhibited the highest binding affinity. The toxicity test indicated that components other than cyclohexene may have toxic effects, none of them were predicted to be mutagenic, and LD50 (mol/kg) values could vary between 1.33 and 1.55.