| The essential oil of Zingiber montanum has been commonly used as fragrance and in aromatherapy and is commercially available worldwide. There are numerous studies on the composition and activities of the essential oil, however, its ability to penetration skin upon topical application as well as the toxicity of the essential oil has yet to be elucidated. Objective= The present study was aimed to isolate the oil by using the solvent-free microwave extraction (SFME), and predict its properties for perfumery application. Materials and methods= Essential oil was isolated and the constituents were identified by GC-MS. Interactions and binding affinities between the odorants and amino acid residues in binding pocket of the hOBP-IIA were predicted by in silico molecular docking study. Additionally, all odorants were predicted for skin absorption and toxicity (i.e., sensitization, irritation, corrosion, mutagenicity, tumorigenicity and reproductive effects) using in silico methods. Results= A maximal extraction yield of the essential oil (0.92%) was achieved under an irradiation power of 800 W for 30 min compared 0.93% obtained for the hydrodistillation (240 min). Among all the 23 identified odorants, sabinene, α-terpinene, g-terpinene, terpinen-4-ol, and (E)-1-(3,4-dimethoxyphenyl)butadiene were the main constituents. The oil isolated by SFME was richer in prenylpropanoids compared to a classical hydrodistillation. All odorants could bind the binding pocket of hOBP-IIA with high binding affinity. The high lipophilicity property of the odorants enhanced them to penetrate skin more effectively (Jmax = 10.72 – 762.48 µg/cm2/h). The obtained oil was also characterized to exhibit top-to-middle notes with characteristic odor. The in silico analyses proposed green codes for all odorants, indicating low risk of toxicity effects. Conclusions= The SFME method was an alternative green technology for the production of Z. montanum oil. , The in silico results provided information for further in vitro and in vivo evaluations for developing safe and high efficacy fragrance application. |