Extraction, GC-MS Characterization, and In Vivo Evaluation of Anti-Thyroid Potential of Essential Oils from Medicinal Plants: In Silico Insights through ADMET Prediction, and Molecular Docking

Abstract

The plant kingdom serves as an exceptional reservoir of bioactive compounds with antithyroid properties. This study aims to investigate the antithyroid effects of essential oils derived from Cotula cinerea and Origanum majorana L. through in vivo, and in silico approaches. Initially, the essential oils were obtained via hydrodistillation, and their chemical compositions were identified using gas chromatography–mass spectrometry (GC/MS) analysis, which revealed 31 compounds in Cotula cinerea and 44 in Origanum majorana L. In vivo experiments were conducted on rats administered benzylthiouracil to induce thyroid dysfunction during the first phase of the study. After a 7-day treatment with 100 µL of essential oils from C. cinerea and O. majorana L., the therapeutic efficacy was evaluated in comparison to control groups, including those treated with levothyroxin. The results demonstrated that benzylthiouracil induced alterations in hematological parameters (WBC, LYM, GRA), blood glucose levels, liver enzyme markers (AST, ALT), thyroid hormones (T3, T4, TSH), and renal function indicators (urea, creatinine, uric acid). Histopathological examinations revealed marked inflammation of the thyroid gland along with distinct tissue abnormalities, including severe follicular disruption and vascular dilation. However, the administration of essential oils significantly alleviated most of the side effects compared to benzylthiouracil In the computational domain, ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiling was performed using the SwissADME platform to predict the physicochemical, pharmacokinetic, and toxicological properties of major compounds (>10%) found in each essential oil. The results highlighted favorable medicinal properties for all analyzed compounds. During molecular docking studies, the major compounds (≥1%) from each essential oil were selected.