Identification of potential oligo‐1,6‐glucosidase inhibitors in Distichochlamys citrea M.F. Newman essential oil

Abstract

AbstractDistichochlamys citrea M.F. Newman, a genus endemic to Vietnam, has been known by folk experiences for its biological potential, including antidiabetics. The essential oil was extracted and characterized by gas chromatography‐mass spectrometry for compositional specificity. The data was used as input for computational predictions. Gas chromatography‐mass spectrometry analysis revealed the presence of 23 natural components in the essential oil (C1‐C23); major constituents: α‐citral (C16; 21.19%), cineole (C7; 16.11%), β‐citral (C14; 16.03%), geranyl acetate (C20; 15.97%), geraniol (C15; 10.74%). Density functional theory calculation suggests C14 and C15 highly promising for intermolecular interactions by on their electronic configurations. Molecular docking simulation predicts the most effective inhibitors against PDB‐3AJ7 (oligo‐1,6‐glucosidase) into the order of ligand‐protein complexes: C15‐3AJ7 (DS ‐11.9 kcal.mol‐1) ≈ C14‐3AJ7 (DS ‐11.8 kcal.mol‐1) > C12‐3AJ7 (DS ‐11.5 kcal.mol‐1) > C11‐3AJ7 (DS ‐11.2 kcal.mol‐1) > C9‐3AJ7 (DS ‐11.0 kcal.mol‐1). All the components are expected to be biocompatible (by QSARIS physical properties) and safe for medicinal use (by ADMET pharmacokinetics and pharmacology). Altogether, the results encourage further consideration of D. citrea M.F. Newman essential oil for further wet antidiabetic tests, especially the specification on C14 (aka. β‐Citral) and C15 (aka. Geraniol).