Integrated, In Vitro, In Silico and In Vivo Evaluation of Essential Oils from Two Medicinal Plants

Abstract

This study aimed to evaluate the therapeutic potential of essential oils extracted from Cotula cinerea and Origanum marjoram in the treatment of inflammation, through a comprehensive scientific approach combining chemical analysis, In Vitro biological assays, and In Silico molecular modeling. The essential oils were extracted and their active components analyzed using gas chromatography-mass spectrometry (GC/MS), which revealed a variety of biologically active compounds. The anti-inflammatory activity was assessed by evaluating the oils’ ability to inhibit the denaturation of bovine serum albumin (BSA) as an indicator of efficacy under laboratory conditions. Furthermore, computational simulations were used to explore the binding mechanisms of the main compounds with specific inflammatory receptors and target proteins. To support these findings, an experimental animal model was conducted using Wistar rats in which inflammation was induced by benzylthiouracil (BTU), followed by treatment with either Cotula cinerea or Origanum marjoram essential oils, and compared to a group treated with ibuprofen. The analyses included hematological and biochemical assessments (such as glucose, CRP, AST, urea, and creatinine), in addition to histopathological examination of target organs (liver and kidneys). The results demonstrated that the essential oils of both plants exhibited anti-inflammatory activity to varying degrees, further supported by In Silico findings that elucidated potential molecular mechanisms of action. These results suggest that the essential oils of Cotula cinerea and Origanum marjoram represent promising natural sources of anti-inflammatory compounds and may contribute to the development of effective and less toxic therapeutic alternatives to conventional drugs.