Investigation of technological, chemical, biological aspects, and in-silico pharmacokinetic and docking predictions of winter savory (Satureja montana L.) essential oil

Abstract

Hydrodistillation (HD 205 W and 410 W) and microwave-assisted hydrodistillation (MWHD 90–800 W) were used to prepare essential oil samples from winter savory. Isolated essential oils were analyzed to determine their chemical profiles. Carvacrol was the principal compound, followed by p -cymene and γ-terpinene. Biological activity was assessed using six antioxidant assays, an antimicrobial assay (6 different microbes), and a cytotoxic test (4 cell lines). The MWHD 360 W was the most potent antioxidant agent. The HD 205 W and MWHD 360 W showed the best antimicrobial activity, while the HD essential oil samples were the most potent cytotoxic agents. Molecular docking was performed for the eight most abundant compounds on three proteins: E. coli type I signal peptidase (PDB code 1T7D), P. aeruginosa arginine rhamosyltransferase (PDB code 6J7J), and S. aureus penicillin G acyl-Penicillin binding protein 2a (PDB code 1MWT). Carvacryl acetate and trans- caryophyllene provide the most promising results (the lowest binding energy). The ADMET (absorption, distribution, metabolism, excretion, and toxicity) calculations revealed low toxicity, high skin, blood-brain barrier, and CNS permeability, and high intestinal absorption