Molecular Modeling Studies of Natural Inhibitors of Androgen Signaling in Prostate Cancer.

Autor: Olubode SO; Department of Biochemistry, Adekunle Ajasin University, Akungba Akoko, Ondo State, Nigeria., Bankole MO; Department of Chemical Sciences, Adekunle Ajasin University, Akungba Akoko, Ondo State, Nigeria., Akinnusi PA; Department of Biochemistry, Adekunle Ajasin University, Akungba Akoko, Ondo State, Nigeria., Adanlawo OS; Department of Chemical Sciences, Adekunle Ajasin University, Akungba Akoko, Ondo State, Nigeria., Ojubola KI; Department of Chemical Sciences, Adekunle Ajasin University, Akungba Akoko, Ondo State, Nigeria., Nwankwo DO; Department of Biochemistry, Adekunle Ajasin University, Akungba Akoko, Ondo State, Nigeria., Edjebah OE; Department of Pharmacology and Therapeutics, Delta State University, Delta State, Nigeria., Adebesin AO; Department of Biochemistry, Cancer Genomics Lab, Covenant University, Ota, Nigeria., Ayodele AO; Center for Genomics Research and Innovation, National Biotechnology Development Agency, Abuja, Nigeria.
Jazyk: angličtina
Zdroj: Cancer informatics [Cancer Inform] 2022 Aug 13; Vol. 21, pp. 11769351221118556. Date of Electronic Publication: 2022 Aug 13 (Print Publication: 2022).
DOI: 10.1177/11769351221118556
Abstrakt: Prostate cancer is the second most common disease in men and the sixth leading cause of death from cancer globally, with 20 million men expected to be affected by 2024 thus considered as chronic illness which requires immediate attention. As an androgen-dependent illness that relies on the androgen receptor for development and progression, inhibition of the androgen receptor can lead to a therapeutic solution, hence serving as a vital therapeutic target. This study focused on the computational analysis of the inhibitory potentials of Vitis vinifera, a reported plant with anti-cancer properties, against androgen receptor employing molecular docking, ADMET studies, Binding energy study, pharmacophore modeling, and molecular dynamics simulation approaches. After the investigation, it was determined that 5 compounds: cis-piceid, cis-astrigin, gallocatechin, phlorizin, and trans-polydatin, might be possible androgen receptor inhibitors since they had higher docking scores and ADMET qualities than compared standards, with cis-piceid being the best-predicted inhibitor.
Competing Interests: Declaration of Conflicting Interests: The author(s) declared no potential conflicts of interest with respect to the research, authorship, and/or publication of this article.
(© The Author(s) 2022.)
Databáze: MEDLINE
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