Article Sidebar
Published:
Jul 5, 2021Keywords:
Article Details
Submission of a manuscript to this journal is a representation that the manuscript has not been published previously and is not under consideration for publication elsewhere.
All authors named in each manuscript would be required to sign a form (to be supplied by the Editor) so that they may retain their copyright in the article but to assign to us (the Publishers) and its licensees in perpetuity, in all forms, formats and media (whether known or created in the future) to (i) publish, reproduce, distribute, display and store the contribution, (ii) translate the contribution into other languages, create adaptations, reprints, include within collections and create summaries, extracts and/or abstracts of the contribution, (iii) create any other derivative works(s) based on the contribution, (iv) to exploit all subsidiary rights in the contribution, (v) the inclusion of electronic links from the contribution to third party material where-ever it may be located, and (vi) license any thrid party to do any or all of the above.
Main Article Content
In silico model and design of novel 5α-reductase inhibitors for treatment of benign prostatic hyperplasia
Abstract
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.
