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Aminoarylbenzosuberene (AAB) molecules were chosen for in silico analysis to develop effective and more competent 11β-hydroxysteroid dehydrogenase (11β-HSD1) protein inhibitors. The AAB4 molecule was shown to have stronger interactions and… Click to show full abstract
Aminoarylbenzosuberene (AAB) molecules were chosen for in silico analysis to develop effective and more competent 11β-hydroxysteroid dehydrogenase (11β-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.
Keywords:
enhanced sampling;
identification hsd1;
hsd1;
sampling methods;
inhibitors enhanced;
hsd1 inhibitors
Journal Title: Chemical communications
Year Published: 2022
Link to full text (if available)
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Journal Title: Chemical communications
Year Published: 2022
Link to full text (if available)
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recommendations!