Striking essential oil: tapping into a largely unexplored source for drug discovery

Adam F Feyaerts,Patrick Van Dijck,Walter Luyten

doi:10.1038/s41598-020-59332-5

Adam F Feyaerts, Patrick Van Dijck + Show 1 more

Open Access

https://doi.org/10.1038/s41598-020-59332-5

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Abstract

Essential oils (EOs) have been used therapeutically for centuries. In recent decades, randomized controlled (clinical) trials have supported efficacy in specific therapeutic indications for a few of them. Some EOs, their components or derivatives thereof have been approved as drugs. Nevertheless, they are still considered products that are mainly used in complementary and alternative medicine. EO components occupy a special niche in chemical space, that offers unique opportunities based on their unusual physicochemical properties, because they are typically volatile and hydrophobic. Here we evaluate selected physicochemical parameters, used in conventional drug discovery, of EO components present in a range of commercially available EOs. We show that, contrary to generally held belief, most EO components meet current-day requirements of medicinal chemistry for good drug candidates. Moreover, they also offer attractive opportunities for lead optimization or even fragment-based drug discovery. Because their therapeutic potential is still under-scrutinized, we propose that this be explored more vigorously with present-day methods.

Highlights

Essential oils (EOs) have been used therapeutically for centuries
EOs are typically composed of many essential oil components (EOCs), most of which are synthesized via the methylerythritol phosphate, mevalonic acid, or shikimate pathway[36,51]
A total of 764 EOCs (≥0.10%; nEO = 175) could not be identified at least at their Core Molecular Constitution (CMC) level, resulting in incomplete or no data on the drug discovery parameters (DDPs) being studied; they were not included in further analyses

Summary

Introduction

Essential oils (EOs) have been used therapeutically for centuries. In recent decades, randomized controlled (clinical) trials have supported efficacy in specific therapeutic indications for a few of them. Contrary to generally held belief, most EO components meet current-day requirements of medicinal chemistry for good drug candidates They offer attractive opportunities for lead optimization or even fragment-based drug discovery. DDFs are essentially sets of simple rules, determining whether a molecule meets criteria for one or more specific (derived) physicochemical parameters, further referred to as drug discovery parameters (DDPs). A molecule must meet all or most criteria of the DDPs included in a specific DDF21,23 These DDFs were initially derived from collections of marketed medicines, but later more specific DDFs have been developed for specific applications e.g. fragment-based drug discovery[24,25]. EOs are typically composed of many essential oil components (EOCs), most of which are synthesized via the methylerythritol phosphate -, mevalonic acid -, or shikimate pathway[36,51]

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