Insights into the functional mechanisms of the sesquiterpene synthase GEAS and GERDS in lavender

Lavenders are economically significant plants cultivated worldwide for their essential oils (EOs) containing sesquiterpenes. These EOs contribute to the cosmetic, personal hygiene, and pharmaceutical industries. The biosynthesis of lavender sesquiterpenes involves enzymes like sesquiterpene synthases GEAS and GERDS. The structure and functional mechanism of these sesquiterpene synthases (GEAS or GERDS) are not fully understood. Here, we achieved the successful expression and purification of monomeric proteins at high purity. The results of the molecular docking revealed that negatively charged residues interact electrostatically with magnesium ions (Mg²⁺), thereby stabilizing and neutralizing negatively charged phosphate groups on the substrate. Notably, deletion of the N-terminus (∆N-terminus) significantly increased the enzymatic activity compared to the wild-type protein. These findings offer insights into the regulatory mechanisms underlying sesquiterpene biosynthesis in lavender, and suggest potential avenues for improving essential oils through genetic engineering and developing cosmetic and personal care products and alternative medicines.