Qi Lin1,
Danhua Lin2,
Ying Zhang3 
For correspondence:- Ying Zhang Email: yrenoid@yahoo.com Tel:+8657688526230
Accepted: 23 September 2019 Published: 31 October 2019
Citation: Lin Q, Lin D, Zhang Y. In silico model and design of novel 5α-reductase inhibitors for treatment of benign prostatic hyperplasia. Trop J Pharm Res 2019; 18(10):2081-2088 doi: 10.4314/tjpr.v18i10.12
© 2019 The authors.
This is an Open Access article that uses a funding model which does not charge readers or their institutions for access and distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0) and the Budapest Open Access Initiative (http://www.budapestopenaccessinitiative.org/read), which permit unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited..
Purpose: To carry out in silico design of 5α-reductase inhibitors and study their potential for use in the treatment of benign prostate hyperplasia (BPH).
Methods: In silico molecular docking simulation-based virtual screening of NCI Diversity Set-II containing 1880 diverse ligands was performed against human 5α-reductase for identification of potential lead molecules. The pharmacological properties and toxicity of the lead compounds were determined using software, Marvin Sketch and OSIRIS online programs, respectively.
Results: Three compounds: ZINC13099050, ZINC01569237 and ZINC17995347_2 showed potent inhibition of 5α-reductase enzyme protein and good pharmacokinetic properties without any serious toxic effects.
Conclusion: The selected lead molecules are promising inhibitors of 5α-reductase. They are recommended for further structure-based development of drugs for the treatment of BPH.
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