Identification of 11β-HSD1 inhibitors through enhanced sampling methods.
Sign Up to like & getrecommendations! Published in 2022 at "Chemical communications"
DOI: 10.1039/d1cc06894f
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… read more here.
Keywords: enhanced sampling; identification hsd1; hsd1; sampling methods ... See more keywords
Halogen-Based 17β-HSD1 Inhibitors: Insights from DFT, Docking, and Molecular Dynamics Simulation Studies
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DOI: 10.3390/molecules27123962
Abstract: The high expression of 17β-hydroxysteroid dehydrogenase type 1 (17β-HSD1) mRNA has been found in breast cancer tissues and endometriosis. The current research focuses on preparing a range of organic molecules as 17β-HSD1 inhibitors. Among them,… read more here.
Keywords: hsd1; halogen based; molecular dynamics; based hsd1 ... See more keywords