title: Hypothesis onSerenoa repens(Bartram) small extract inhibition of prostatic 5α-reductase through anin silicoapproach on 5β-reductase x-ray structure.
abstract: Benign prostatic hyperplasia is a common disease in men aged over 50 years old, with an incidence increasing to more than 80% over the age of 70, that is increasingly going to attract pharmaceutical interest. Within conventional therapies, such asα-adrenoreceptor antagonists and 5α-reductase inhibitor, there is a large requirement for treatments with less adverse events on, e.g., blood pressure and sexual function: phytotherapy may be the right way to fill this need.Serenoa repensstandardized extract has been widely studied and its ability to reduce lower urinary tract symptoms related to benign prostatic hyperplasia is comprehensively described in literature. An innovative investigation on the mechanism of inhibition of 5α-reductase bySerenoa repensextract active principles is proposed in this work through computational methods, performing molecular docking simulations on the crystal structure of human liver 5β-reductase. The results confirm that both sterols and fatty acids can play a role in the inhibition of the enzyme, thus, suggesting a competitive mechanism of inhibition. This work proposes a further confirmation for the rational use of herbal products in the management of benign prostatic hyperplasia, and suggests computational methods as an innovative, low cost, and non-invasive process for the study of phytocomplex activity toward proteic targets.
authors.affiliation: Department of Physical Sciences, Earth and Environment, University of Siena, Siena, Italy; Department of Chemistry, University of Copenhagen, Copenhagen, Denmark.
authors.forename: Paolo
authors.initials: P
authors.lastname: Governa
authors.affiliation: Department of Physical Sciences, Earth and Environment, University of Siena , Siena , Italy.
authors.forename: Daniela
authors.initials: D
authors.lastname: Giachetti
authors.affiliation: Department of Physical Sciences, Earth and Environment, University of Siena , Siena , Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Biagi
authors.affiliation: Department of Biotechnology, Chemistry and Pharmacy, University of Siena , Siena , Italy.
authors.forename: Fabrizio
authors.initials: F
authors.lastname: Manetti
authors.affiliation: Department of Chemistry, University of Copenhagen , Copenhagen , Denmark.
authors.forename: Luca
authors.initials: L
authors.lastname: De Vico
keywords: 5α-reductase; AutoDock; Benign prostatic hyperplasia; Molecular docking; PyRosetta; Serenoa repens (Bartram) Small