Molecular Docking


With the rapid global growth of the essential oil industry and contemporary scientific research helping us to discover new ways in which these “gifts of the Earth” can benefit our lives on a daily basis, many are beginning to wonder, “What exactly makes essential oils do what they do?” Fortunately, networks of researchers are beginning to unearth the answers to that question as they discover just how essential oils may have such a remarkable spectrum of benefits. One of the primary areas of investigation is how, depending on their method of application, essential oils can initiate certain processes in the body that can have a lasting impact on the cells and their components.* In order to fully understand how essential oils take effect, we need to look much closer than physical manifestations, such as improved skin appearance or feelings of clear breathing. We need to take a journey into the cell and examine how essential oils work on a microscopic level. However, even at a microscopic level, there still may be some unanswered questions or gaps in understanding. Recently, doTERRA scientists went beyond the microscope and began using innovative research methods and cutting-edge simulation technology—never previously used to investigate essential oils—to further our understanding of how essential oils do what they do. One of these processes is known as molecular docking.

An in silico approach to essential oil research

Molecular docking is an in silico tool of discovery, used to characterize interactions between two molecules. When the term “in silico” is used to describe a scientific process, it simply means that it is accomplished via computer simulation. Molecular docking and computer-aided discovery are hugely beneficial to the scientific community, offering a time- and cost-effective way to assess how molecules will interact with one another. This is an especially useful tool in evaluating how molecules might behave before assessing them in cultured cells or in a living organism.

Molecular docking in essential oil research involves the use of special programs and parameters designed to characterize the interactions between essential oil constituents and protein targets inside the cell. With these programs, doTERRA researchers are able to gain a clearer understanding of what essential oils do by observing how they possibly interact with their protein targets.


doTERRA continues to set the precedent for innovation and science in the essential oil industry. doTERRA scientists are currently working on several molecular docking projects and preparing to share the results with the scientific community, and you, by adding to their growing list of peer-reviewed scientific publications. Although there’s still a lot of investigation ahead, molecular docking and other research methods are helping doTERRA piece together the complex scientific puzzle of the profound essential oil experience. The knowledge gained from these studies not only will advance our overall understanding of essential oils, but may also help us further prove the unmatched efficacy, purity, and quality of CPTG® oils and assist in future product formulation. 


doTERRA Science blog articles are based on a variety of scientific sources. Many of the referenced studies are preliminary, experimental studies and further research is needed to gain a greater understanding of the findings. Essential oils may have drug interactions, patient contraindications, or adverse effects that cannot be evaluated using experimental research results alone. If you are interested in using essential oils for any health concern, consult with your healthcare provider first.

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