Computer aided screening of inhibitors to 5-? reductase type 2 for prostate cancer.

ABSTRACT: Traditionally, drugs are discovered by testing compounds synthesized in time consuming multi-step processes against a battery of invivo biological screens. Promising compounds are then further studied in development, where their pharmacokinetic properties, metabolism and potential toxicity were investigated. Here, we present a study on herbal lead compounds and their potential binding affinity to the effectors molecules of major disease like Prostate Cancer. Clinical studies demonstrate a positive correlation between the extent of 5-? reductase type 2 (isoform 2) and malignant progression of precancerous lesions in prostate. Therefore, identification of effective, well-tolerated 5-? reductase inhibitors represents a rational chemo preventive strategy. This study has investigated the effects of naturally occurring nonprotein compounds berberine and monocaffeyltartaric acid that inhibits 5-? reductase type 2. Our results reveal that these compounds use less energy to bind to 5-? reductase and inhibit its activity. Their high ligand binding affinity to 5-? reductase introduces the prospect for their use in chemopreventive applications. In addition, they are freely available natural compounds that can be safely used to prevent prostate cancer.

SUBMITTER: Bhattacharjee B 

PROVIDER: S-EPMC3124690 | biostudies-literature | 2011

REPOSITORIES: biostudies-literature