In-silico and in-vivo evaluation of the Cardiovascular effects of five Leonotis leonurus diterpenes

Leonotis leonurus extracts and compounds have been extensively studied for pharmacological effects. However, most of the diterpenes isolated from plant not evaluated as possible contributors to cardiovascular effects extracts. In this study, computational modelling was used predict drug-likeness five diterpenoids L. Leonurus. The predicted results were then subsequently compared with obtained anaesthetized normotensive Wistar rats determine likely lead drug development. Molecular operating environment (MOE) software assess molecular docking interactions between angiotensin-converting enzyme (ACE) (PDB; 2 × 8Z), angiotensin receptor (AT1) 3R8A) β1 2Y04). assessed in rat model. Dubiin saponified dubiin drug-like, while DC9 least drug-like diterpene. ACE marrubiin similar captopril but lacked zinc ion. None interacted HIG (native ligand), suggesting there no AT1 blockade. Binding that salbutamol, a agonist activity. vivo statistically significant (p < 0.05) increases SP, MAP observed hispanol DC9, increase HR occurred administration only. As silico studies, none acted inhibitors or AT1. Hispanol produced suggestive agonism vivo. predictions correlated well observations allowed improved determination ideal compound