Journal of computer-aided molecular design

J Comput Aided Mol Des · ISSN (e) 1573-4951 · 1 paper in corpus

other 2011

Computational investigation of the binding mode of bis(hydroxylphenyl)arenes in 17β-HSD1: molecular dynamics simulations, MM-PBSA free energy calculations, and molecular electrostatic potential maps

doi:10.1007/s10822-011-9464-7 ·PMID:21822722

17β-Hydroxysteroid dehydrogenase type 1 (17β-HSD1) catalyzes the last step of the estrogen biosynthesis, namely the reduction of estrone to the biologically potent estradiol. As such it is a potentially attractive drug target for the treatm…