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

Scientific Reports
Anshika N SinghNeeti Sharma

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 stud...Continue Reading

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Citations

Jul 6, 2017·Seminars in Cancer Biology·Cornelia BraicuIoana Berindan-Neagoe
Mar 4, 2020·Annual Review of Food Science and Technology·Elvira Gonzalez de MejiaMary Ann Lila
Aug 27, 2019·Journal of Biomolecular Structure & Dynamics·Md ShahinozzamanShinkichi Tawata
Apr 4, 2018·Journal of Clinical Biochemistry and Nutrition·Akira Murakami
Jul 14, 2018·Scientific Reports·Purushottam B TiwariAykut Üren
Jun 4, 2018·Nucleic Acids Research·Wei TianJie Liang
Apr 20, 2021·Critical Reviews in Food Science and Nutrition·Jiali ChenWeibin Bai

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Software Mentioned

GOLD
FLEX
Auto Dock
Castp
Molinspiration
ArgusLab
Argus lab software
Argus
Open
Argus Lab

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