Multi-Stage Evaluation of Essential Oils from Two Medicinal Plants: GC/MS Characterization, In Vivo and In Vitro Anti-inflammatory Activity, and In Silico Analysis Using ADMET, DFT, Molecular Docking, and Dynamics Simulations.

Abstract

This study aims to evaluate the anti-inflammatory properties of both essential oils and derived from Ammodaucus leucotrichus and Mentha piperita, using a multi-phase approach that includes in vitro experiments, in vivo testing on white mice models, and advanced in silico analyses. The essential oils were extracted and their chemical composition was analyzed using GC/MS technology, which revealed the presence of a variety of biologically active compounds, notably monoterpenes and phenolics. These compounds were further assessed through pharmacokinetic simulation tools such as SwissADME, admetSAR, and Protox, which demonstrated their compliance with drug-likeness criteria in terms of absorption, distribution, metabolism, and toxicity, supporting their potential as therapeutic agents. In vitro anti-inflammatory activity was evaluated using the bovine serum albumin (BSA) denaturation assay, with comparisons made to standard anti-inflammatory drugs (diclofenac). In vivo Inflammation was induced in white mice using the inflammatory agent benzylthiouracil , and treatment efficacy was assessed through changes in body weight and inflammatory markers in the blood after seven days of treatment. The compounds showed a significant reduction in inflammation indicators. Moreover, ADMET analysis confirmed the compounds' compatibility with pharmacokinetic standards regarding absorption, distribution, and toxicity. Molecular docking studies demonstrated that the compounds pulegone, perilla aldehyde, and alpha-pinene could effectively bind to inflammatory targets such as COX-1 and COX-2 enzymes, with binding energies of -6.54 and -5.13, -6.32, and -4.77 kcal/mol respectively. These findings support the potential use of these oils as natural anti-inflammatory agents and provide a foundation for the development of effective and safe herbal Therapeutics.