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.当前，炎症性疾病治疗的替代方案始终是研究热点，而虚拟实验（in silico）可降低各类炎症性疾病治疗研究的成本与周期——此类疾病可通过抑制环氧合酶1（cyclooxygenase 1, COX1）与环氧合酶2（cyclooxygenase 2, COX2）实现治疗。本研究旨在鉴定巴西乳香（Schinus terebinthifolius Raddi）叶片精油（OE）中的化学成分，并对其主要成分的抗炎活性开展虚拟实验研究，以用于炎症性疾病的治疗。本研究采用水蒸馏法提取精油，通过气相色谱-质谱联用法对其化学成分进行鉴定，最终共检出10种主要成分。随后在SwissADME平台上针对这10种成分开展虚拟药代动力学与毒理学预测研究（ADMET，即吸收、分布、代谢、排泄、毒性），结果显示各成分表现良好。在分子对接与重对接实验中，借助AutoDock Vina软件得到了理想的结合能值（AGbind kcal/mol）：穆罗烯（Murolene）与COX1的结合能为-8.781 kcal/mol，樟脑（camphorne）与COX2的结合能为-9.356 kcal/mol，为本次实验的最低结合能值。研究观察到，环氧石竹烯（caryophyllene oxide）在两种环氧合酶同工型中的结合能差异最为显著，实验中同时观测到疏水相互作用与部分氢键相互作用。综上，环氧石竹烯具有更高的研究价值，因其对COX1的抑制作用较弱，而对COX2的抑制作用更强。