Isolation, Identification, predictions of biological activity and molecular docking of the diterpene jateorin obtained from the stem of odontocarya tamoides (D.C.) miers

Phytochemical studies with the stem of Odontocarya tamoides (D.C.) Miers led to the isolation of the diterpene jateorin. In the structural elucidation of this substance, nuclear magnetic resonance and X-ray crystallography were used. Additionally, density functional theory was used to determine the B3LYP/cc-pVDZ optimized geometries and chemical displacements. These computational results were then compared to experimental data using simple linear regression in order to verify the degree of correlation, significance, and predictability of the models obtained. These theoretical calculations were used to confirm the chemical displacements of the α and β hydrogens at positions 6, 7, and 11, which were not determined experimentally. According to the biological activities predicted, this compound has affinity for the binding to the mu, delta, and kappa opioid receptors. Therefore, we performed molecular docking studies to predict the binding mode of our compound to these receptors.