Antileishmanial and pharmacophore modeling of abietane-type diterpenoids extracted from the roots of Salvia hydrangea

Four abietane diterpenoids, agastanol, (1), 6, 7-dehydroroyleanone (2), 7 alpha-acetoxyroyleanone (3), and ferruginol (4) were isolated from root extract of Salvia hydrangea. The chemical structures of compounds were identified using EI-MS, ESI-MS, 1D, and 2D NMR spectroscopic analyses. Antileishmanial activity of 1-4 was tested against the promastigotes of Leishmania major using in vitro antiparasitic activity assay. Compound 4 (IC50 = 12.1 +/- 2.1 mu g/mL) showed considerable antileishmanial activity. The root extract showed significant cytotoxicity against two cancer cell lines including, MCF-7 (IC50 = 7.0 +/- 2.0 mu g/mL), and, MOLT-4 (IC50 = 2.8 +/- 0.7 mu g/mL) using the MIT bioassay. A pharmacophore modeling study for antileishmanial activity was carried out to render essential features for an effective inhibition. The model has 7 features, including 1 hydrogen bond acceptor, 1 aromatic, and 5 hydrophobic features. In conclusion, the roots of S. hydrangea are presented as the potential source for further investigation of antileishmanial and cytotoxic compounds. (C) 2020 Elsevier B.V. All rights reserved.

Automated summary

Four abietane diterpenoids were isolated from the root extract of Salvia hydrangea, with compound 4 showing considerable antileishmanial activity. The root extract also exhibited significant cytotoxicity against two cancer cell lines. A pharmacophore modeling study revealed essential features for effective inhibition of antileishmanial activity.