Hypothesis on Serenoa repens (Bartram) small extract inhibition of prostatic 5-reductase through an in silico approach on 5-reductase x-ray structure

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 -
adrenoreceptor antagonists and 5-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 5-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 5-
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.