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

BACK TO CONTENTS | PDF | PREVIOUS | NEXT

Title	Computer aided screening of inhibitors to 5-a reductase type 2 for prostate cancer
Authors	Biplab Bhattacharjee¹, Usha Talambedu², Saremy Sadegh³, Arvind Kumar Goyal⁴, Veena Pande⁵, Madhugiri Bhujangarao Nagaveni², Vijayakumari Mali Patil⁶, Joshi Jayadev⁷, Sushil Kumar Middha²*
Affiliation	¹Institute Of Computational Biology, Bangalore-560002, India; ²DBT-BIF Centre, Maharani Lakshmi Ammanni College for Women, Bangalore 560012, India; ³Department of Biotechnology, Brindavan College, Bangalore, India; ⁴NBU-Bioinformatics Facility, University of North Bengal, Siliguri (WB), ⁵DBT-BIF, Kumaun University, Bhimtal, Nainital-263136; ⁶DBT-BIF, Karnataka State Women University, Bijapur, Karnataka; ⁷Institute of Genomics and Integrative biology, Delhi, India
Email	sushil.middha@gmail.com; *Corresponding author
Phone	+91 -9886098267
Article Type	Hypothesis
Date	Received May 26, 2011; Accepted June 07, 2011; Published June 23, 2011
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-a reductase type 2 (isoform 2) and malignant progression of precancerous lesions in prostate. Therefore, identification of effective, well-tolerated 5-a 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-a reductase type 2. Our results reveal that these compounds use less energy to bind to 5-a reductase and inhibit its activity. Their high ligand binding affinity to 5-a 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.
Keywords	5-a reductase type 2, Prostate Cancer, Berberine, Monocaffeyltartaric acid, Docking, ADMET, and Homology modeling.
Citation	*Bhattacharjee et al.* Bioinformation 6(7): 262-265 (2011)
Edited by	P Kangueane
ISSN	0973-2063
Publisher	Biomedical Informatics
License	This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.