| Literature DB >> 35362492 |
Rahul Singh1,2,3, Vijay Kumar Bhardwaj1,2,3, Pralay Das2,3,4, Rituraj Purohit1,2,3.
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.Entities:
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Year: 2022 PMID： 35362492 DOI： 10.1039/d1cc06894f
Source DB: PubMed Journal: Chem Commun (Camb) ISSN： 1359-7345 Impact factor: 6.222