Identification of 11β-HSD1 inhibitors through enhanced sampling methods. Issue 32 (1st April 2022)

• Record Type: Journal Article
• Authors: Singh, Rahul; Bhardwaj, Vijay Kumar; Das, Pralay; Purohit, Rituraj
• Is Part Of: Chemical communications. Volume 58:Issue 32(2022)
• Page Start: 5005
• Page End: 5008
• Publication Date: 2022-04-01
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/d1cc06894f
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : Aminoarylbenzosuberene (AAB) molecules were chosen for in silico analysis to develop effective and more competent 11β-hydroxysteroid dehydrogenase (11β-HSD1) protein inhibitors. 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.