Analysis of the main compounds of the essential oil of mastic leaves (Schinus terebinthifolius Raddi) for the treatment of inflammatory diseases: phytochemical identification and in silico study.

There is a constant search for alternatives for the treatment of inflammatory diseases, therefore the use of in silico studies reduces costs and time in research for the treatment of different types of inflammatory diseases that can be treated by inhibiting the enzymes cyclooxygenases 1 and 2. The objective This study was to identify the compounds present in the essential oil of Schinus terebinthifolius Raddi leaves, as well as the in silico study of the anti-inflammatory action of its main compounds for the treatment of inflammation. The oil (OE) was obtained by hydrodistillation, the constituents identified by gas chromatography coupled to mass spectrometry. 10 major compounds were identified, submitted to in silico pharmacokinetic and toxicological prediction studies (ADMET) on the Swissadme platform, where they showed good results. In molecular docking and redocking, good binding energy values were obtained in Autodock Vina (AGbind kcal/mol) of -8.781 for Murolene with Cox1 and camphorne with -9.356 as the lowest value for Cox2. It was observed that caryophyllene oxide was the one that presented the most distinct values among the Cox isoforms. Hydrophobic interactions and some interactions due to hydrogen bonds were observed. It is suggested that caryophyllene oxide is of greater interest, as it inhibits Cox1 less and Cox2 more.