Journal
CHEMICAL COMMUNICATIONS
Volume 58, Issue 32, Pages 5005-5008Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1cc06894f
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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.
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.
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