Open Access
ARTICLE
Exploration of the oxidative-inflammatory potential targets of Coicis Semen in osteoarthritis: Data mining and systematic pharmacology
QIAO ZHOU2,3,4, JIAN LIU1,2,*, LING XIN1, YANYAN FANG1,2, LEI WAN1,2, DAN HUANG1,2, JIANTING WEN1,2
1 Department of Rheumatism Immunity, The First Affiliated Hospital, Anhui University of Chinese Medicine, Hefei, 230031, China
2 Institute of Rheumatism Prevention and Treatment of Traditional Chinese Medicine, Anhui Academy of Chinese Medicine Sciences, Hefei, 230031, China
3 Graduate School, Anhui University of Chinese Medicine, Hefei, 230012, China
4 Department of Rheumatism Immunity, The Second Affiliated Hospital, Anhui University of Chinese Medicine, Hefei, 230061, China
* Corresponding Author: Jian Liu,
BIOCELL 2023, 47(7), 1623-1643. https://doi.org/10.32604/biocell.2023.028331
Received 14 December 2022; Accepted 20 March 2023; Issue published 21 June 2023
Abstract
Objective: On the basis of data mining, systematic pharmacology, molecular docking, and experiment
validation, the oxidative-inflammatory molecular targets of
Coicis Semen in the therapy of osteoarthritis (OA) were
explored.
Methods: The association rule analysis was effectively applied to highlight the correlation between Coicis
Semen and oxidative inflammation indices. The random walk model was subsequently used to evaluate the clinical
efficacy of
Coicis Semen. Network pharmacology was used to predict network targets. The binding affinity of the
active ingredient in
Coicis Semen to the key target of OA was also successfully predicted.
Results: Coicis Semen
showed a significant reduction in oxidative-inflammatory indicators of OA. A total of 108 promising targets were
predicted for the 24 bioactive compounds in
Coicis Semen. Eight target genes were considered core target genes. The
enrichment analysis predicts that
Coicis Semen may activate the interleukin (IL)-17, mitogen-activated protein kinase
(MAPK), and nuclear factor kappa B (NF-kappa B) signaling pathways. Molecular docking demonstrated that
stigmasterol, 2-monoolein, sitosterol, and sitosterol alpha1 had free binding energies to oxidative and inflammatory
targets (MAPK1, Estrogen Receptor 1 [ESR1], and Peroxisome Proliferator-Activated Receptor Alpha [PPARA]). Both
clinical trials and in vitro cell experiments revealed that
Coicis Semen could increase ESR1 and PPAR-α levels while
decreasing MAPK1 levels.
Conclusions: Coicis Semen has a remarkable anti-OA effect. Precisely, the major
components of
Coicis Semen, including stigmasterol, sitosterol alpha1, sitosterol, and 2-monoolein, specifically inhibit
MAPK1, ESR1, and PPARA to reduce the inflammatory response and oxidative damage in OA.
Keywords
Supplementary Material
Supplementary Material File
Cite This Article
APA Style
ZHOU, Q., LIU, J., XIN, L., FANG, Y., WAN, L. et al. (2023). Exploration of the oxidative-inflammatory potential targets of <i>coicis semen</i> in osteoarthritis: data mining and systematic pharmacology. BIOCELL, 47(7), 1623-1643. https://doi.org/10.32604/biocell.2023.028331
Vancouver Style
ZHOU Q, LIU J, XIN L, FANG Y, WAN L, HUANG D, et al. Exploration of the oxidative-inflammatory potential targets of <i>coicis semen</i> in osteoarthritis: data mining and systematic pharmacology. BIOCELL . 2023;47(7):1623-1643 https://doi.org/10.32604/biocell.2023.028331
IEEE Style
Q. ZHOU et al., "Exploration of the oxidative-inflammatory potential targets of <i>Coicis Semen</i> in osteoarthritis: Data mining and systematic pharmacology," BIOCELL , vol. 47, no. 7, pp. 1623-1643. 2023. https://doi.org/10.32604/biocell.2023.028331