Affiliation:
1. Department of Molecular Biology and Genetic Engineering, College of Basic Sciences & Humanities, G.B. Pant
University of Agriculture and Technology, Pantnagar, Uttarakhand, 263145, India
Abstract
Abstract:
This study focuses on exploring how the bioactive compounds found in amaranth—
phytol, squalene, and α-tocopherol—could potentially offer medicinal benefits in the context of prostate
cancer. The investigation involves a docking study with AKRC13, an important target linked to
the control of prostate cancer, aiming to uncover their potential effects against this disease. Costeffective
and efficient cancer treatment options are crucial because of the high expenses associated
with current cancer therapies as well as their side effects. Amaranth (Amaranthus hypochondriacus)
is a pseudocereal crop abundant in squalene, α-tocopherol, and phytol, which shows promising foodbased
therapy for various diseases, including cancer. Prostate cancer has been a significant contributor
to mortality globally, but the introduction of relugolix has emerged as a crucial therapeutic intervention
in its treatment. Hence, this study was conducted to investigate the interactions between
grain amaranth bioactive compounds squalene, phytol, and α-tocopherol with AKRC13 protein utilizing
a molecular docking approach facilitated by Autodock Vina software. Research Collaboratory
for Structural Bioinformatics Protein Data Bank (RCSB-PDB) (http://www.rcsb.org/) was used for
retrieving the 3D crystal structure of the target protein, AKRC13 (PDB ID: 7c7f). The 3D structure
of bioactive compounds squalene, phytol, and α-tocopherol were retrieved from the PubChem database,
following which Open-Babel was used to change the format from .sdf to .pdb. Furthermore,
pharmacokinetics characteristics were also considered along with Lipinski’s rule of five using SwissADME
(http://www. Swiss adme.ch/index.php) and pkCSM (http://structure.bioc.cam.ac.uk/pkcsm),
indicating their potential as a drug candidate in the initial stage. The potential anticancer properties
of the ligands were predicted using PASS software. Following the completion of the docking study,
it became evident that α-tocopherol demonstrated the most significant binding energy, followed by
squalene and phytol, in comparison to the established drug, relugolix. This implies that the chosen
bioactive compounds might possess enzyme-inhibiting properties, indicating their potential for further
in vivo anticancer screening using model organisms. The findings serve as stepping stones for
advancing the potential use of the discussed bioactive compounds as a potential drug candidate for
prostate cancer.
Publisher
Bentham Science Publishers Ltd.
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