Identification of 11β-HSD1 inhibitors through enhanced sampling methods

Aminoarylbenzosuberene (AAB) molecules were chosen for in silico analysis to develop effective and more competent 11 beta-hydroxysteroid dehydrogenase (11 beta-HSD1) protein inhibitors. The AAB4 molecule was shown to have stronger interactions and binding affinity than standard inhibitors (co-crystallized molecules). These results were based on conventional, steered and enhanced umbrella sampling simulations.

Automated summary

Aminoarylbenzosuberene (AAB) molecules were analyzed in silico to develop potent inhibitors for 11 beta-Hydroxysteroid dehydrogenase (11 beta-HSD1) protein. AAB4 molecule showed stronger interactions and binding affinity compared to the standard inhibitors.