Identification of 11β-HSD1 inhibitors through enhanced sampling methods
Rahul Singh, Vijay Kumar Bhardwaj, Pralay Das, Rituraj Purohit
Abstract
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.
Topics & Concepts
In silicoMoleculeSampling (signal processing)Identification (biology)ChemistryComputational biologyDehydrogenaseSmall moleculeUmbrella samplingBiophysicsEnzymeBiochemistryComputational chemistryComputer scienceBiologyMolecular dynamicsFilter (signal processing)Organic chemistryGeneComputer visionBotanyHormonal Regulation and HypertensionPharmacological Effects of Natural CompoundsEnzyme Structure and Function