Structure Based docking studies towards exploring potential anti-androgen activity of selected phytochemicals against Prostate Cancer

Abstract Prostate cancer (PCa) is the second most common malignancy amongst men worldwide. Under PCa maintenance therapy drugs acting as antagonists/partial agonists of hormone receptors against the prostate tissue are used in clinical practices. Prominent drugs being Cyproterone acetate, Flutamide,...

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Autores principales:	Anshika N. Singh, Meghna M. Baruah, Neeti Sharma
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/121f8ace6fc94522aa3dbf154fa90106
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spelling	oai:doaj.org-article:121f8ace6fc94522aa3dbf154fa901062021-12-02T12:31:47ZStructure Based docking studies towards exploring potential anti-androgen activity of selected phytochemicals against Prostate Cancer10.1038/s41598-017-02023-52045-2322https://doaj.org/article/121f8ace6fc94522aa3dbf154fa901062017-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-02023-5https://doaj.org/toc/2045-2322Abstract Prostate cancer (PCa) is the second most common malignancy amongst men worldwide. Under PCa maintenance therapy drugs acting as antagonists/partial agonists of hormone receptors against the prostate tissue are used in clinical practices. Prominent drugs being Cyproterone acetate, Flutamide, Bicalutamide, they not only cause acute and long-term toxicity, but also develops drug resistance among patients. Our focus has been on phytochemicals which do not exhibit any cytotoxicity and have significant androgen receptor (AR) inhibition activity. As Protein- Ligand interactions play a key role in structure based drug design, so by using molecular docking, we screened 803 phytochemicals and investigated their binding affinity against AR. The three dimensional (3D) structure of AR was retrieved from Protein Data Bank, and docked with 3D Pubchem structures of 803 phytochemicals using Argus Lab. Molecular docking and drug likeness studies were made using ADMET properties while Lipinski’s rule of five was performed for the phytochemicals to evaluate their anti-prostate cancer activity. The results showed that Isobavachin exhibited best binding affinity of −13.73 kcal/mol with AR followed by Glabranin, Anthocyanin and Eriosemation. Our studies therefore reveal that these four phytochemicals could be promising candidates for further evaluation for PCa prevention or management.Anshika N. SinghMeghna M. BaruahNeeti SharmaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-8 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Anshika N. Singh Meghna M. Baruah Neeti Sharma Structure Based docking studies towards exploring potential anti-androgen activity of selected phytochemicals against Prostate Cancer
description	Abstract Prostate cancer (PCa) is the second most common malignancy amongst men worldwide. Under PCa maintenance therapy drugs acting as antagonists/partial agonists of hormone receptors against the prostate tissue are used in clinical practices. Prominent drugs being Cyproterone acetate, Flutamide, Bicalutamide, they not only cause acute and long-term toxicity, but also develops drug resistance among patients. Our focus has been on phytochemicals which do not exhibit any cytotoxicity and have significant androgen receptor (AR) inhibition activity. As Protein- Ligand interactions play a key role in structure based drug design, so by using molecular docking, we screened 803 phytochemicals and investigated their binding affinity against AR. The three dimensional (3D) structure of AR was retrieved from Protein Data Bank, and docked with 3D Pubchem structures of 803 phytochemicals using Argus Lab. Molecular docking and drug likeness studies were made using ADMET properties while Lipinski’s rule of five was performed for the phytochemicals to evaluate their anti-prostate cancer activity. The results showed that Isobavachin exhibited best binding affinity of −13.73 kcal/mol with AR followed by Glabranin, Anthocyanin and Eriosemation. Our studies therefore reveal that these four phytochemicals could be promising candidates for further evaluation for PCa prevention or management.
format	article
author	Anshika N. Singh Meghna M. Baruah Neeti Sharma
author_facet	Anshika N. Singh Meghna M. Baruah Neeti Sharma
author_sort	Anshika N. Singh
title	Structure Based docking studies towards exploring potential anti-androgen activity of selected phytochemicals against Prostate Cancer
title_short	Structure Based docking studies towards exploring potential anti-androgen activity of selected phytochemicals against Prostate Cancer
title_full	Structure Based docking studies towards exploring potential anti-androgen activity of selected phytochemicals against Prostate Cancer
title_fullStr	Structure Based docking studies towards exploring potential anti-androgen activity of selected phytochemicals against Prostate Cancer
title_full_unstemmed	Structure Based docking studies towards exploring potential anti-androgen activity of selected phytochemicals against Prostate Cancer
title_sort	structure based docking studies towards exploring potential anti-androgen activity of selected phytochemicals against prostate cancer
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/121f8ace6fc94522aa3dbf154fa90106
work_keys_str_mv	AT anshikansingh structurebaseddockingstudiestowardsexploringpotentialantiandrogenactivityofselectedphytochemicalsagainstprostatecancer AT meghnambaruah structurebaseddockingstudiestowardsexploringpotentialantiandrogenactivityofselectedphytochemicalsagainstprostatecancer AT neetisharma structurebaseddockingstudiestowardsexploringpotentialantiandrogenactivityofselectedphytochemicalsagainstprostatecancer
_version_	1718394259356254208

Structure Based docking studies towards exploring potential anti-androgen activity of selected phytochemicals against Prostate Cancer

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