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Leonotis leonurus extracts and compounds have been extensively studied for pharmacological effects. However, most of the diterpenes isolated from the plant have not been evaluated as possible contributors to the cardiovascular effects of the plant extracts. In this study, computational modelling was used to predict the drug-likeness and cardiovascular effects of five diterpenoids of L. Leonurus. The predicted results were then subsequently compared with results obtained from anaesthetized normotensive Wistar rats to determine the most likely lead compounds for drug development.

Molecular operating environment (MOE) software was used to assess the drug-likeness and molecular docking interactions between the diterpenoids and the angiotensin-converting enzyme (ACE) (PDB; 2 × 8Z), the angiotensin receptor (AT₁) (PDB; 3R8A) and the β₁ receptor (PDB; 2Y04). The predicted …