PeerJ. 2016 Nov 22;4:e2698. eCollection 2016.
- 1Department
of Physical Sciences, Earth and Environment, University of Siena,
Siena, Italy; Department of Chemistry, University of Copenhagen,
Copenhagen, Denmark.
- 2Department of Physical Sciences, Earth and Environment, University of Siena , Siena , Italy.
- 3Department of Biotechnology, Chemistry and Pharmacy, University of Siena , Siena , Italy.
- 4Department of Chemistry, University of Copenhagen , Copenhagen , Denmark.
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 as α-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 repens
standardized 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 by Serenoa repens
extract 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.
KEYWORDS:
5α-reductase; AutoDock; Benign prostatic hyperplasia; Molecular docking; PyRosetta; Serenoa repens (Bartram) Small
