Virtual screening of triazoles inhibitors of 11β-hydroxysteroid dehydrogenaseenzymes using -ADME-moleculardocking, and molecular dynamics simulation studies

Abstract

Hypertension, or elevated arterial blood pressure, is a substantial public health problem. The two 11β hydroxysteroid dehydrogenase (11β HSD) isozymes catalyze the interconversion of cortisol and cortisone. Our research consists in studying the inhibition of the enzymes with some derivatives of 1,2,4 triazoles by means of molecular docking and dynamics approaches. The interactions between the studied inhibitors and our target were further explored through molecular docking and molecular dynamics simulations, in the presence of water molecules. The molecular dynamics study was done for the best der ivatives of 1,2,4 triazoles inhibitors (deducted from the docking best scores for L2 and L1, and lowest score for Lref) A f e w k e y r e s i du e s N 14 with oxygen receptor interaction H donor) at the binding site of (11β HSD1) and (11β HSD2) were identified. Obtained Docking and molecular dynamics result, both leads to the same conclusion and predict that L2 subsisted derivatives of 1, 2, 4 triazoles is the best inhibitor candidate.