Insight into the orientational versatility of steroid substrates—a docking and molecular dynamics study of a steroid receptor and steroid monooxygenase

• DOI: 10.1007/s00894-017-3278-z
• Publication Date: 2017-03-01T08:06:21Z
• Authors: Anna Panek; Alina Świzdor; Natalia Milecka-T...; Jarosław J. Panek
• Keywords: Docking (animal); Steroid hormone; Steroid hormone receptor

Numerous steroids are essential plant, animal, and human hormones. The medical industrial applications of these hormones require the identification new synthetic routes, including biotransformations. metabolic fate a steroid can be complicated; it may transformed into variety substituted derivatives. This because molecule adopt several possible orientations in binding pocket receptor or an enzyme. present study, based on docking molecular dynamics, shows that is indeed for to bind site two more (normal, head-to-tail reversed, upside down). Three were considered: progesterone, dehydroepiandrosterone, 7-oxo-dehydroepiandrosterone. Two proteins employed as hosts: mineralocorticoid bacterial Baeyer-Villiger monooxygenase. When nonstandard orientations, estimated strength was found only moderately diminished network hydrogen bonds between host preserved.