@Article{biocell.2023.028331,
AUTHOR = {QIAO ZHOU, JIAN LIU, LING XIN, YANYAN FANG, LEI WAN, DAN HUANG, JIANTING WEN},
TITLE = {Exploration of the oxidative-inflammatory potential targets of <i>Coicis Semen</i> in osteoarthritis: Data mining and systematic pharmacology},
JOURNAL = {BIOCELL},
VOLUME = {47},
YEAR = {2023},
NUMBER = {7},
PAGES = {1623--1643},
URL = {http://www.techscience.com/biocell/v47n7/53270},
ISSN = {1667-5746},
ABSTRACT = {<b>Objective:</b> On the basis of data mining, systematic pharmacology, molecular docking, and experiment
validation, the oxidative-inflammatory molecular targets of <i>Coicis Semen</i> in the therapy of osteoarthritis (OA) were
explored. <b>Methods:</b> 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 <i>Coicis Semen</i>. Network pharmacology was used to predict network targets. The binding affinity of the
active ingredient in <i>Coicis Semen</i> to the key target of OA was also successfully predicted. <b>Results:</b> <i>Coicis Semen</i>
showed a significant reduction in oxidative-inflammatory indicators of OA. A total of 108 promising targets were
predicted for the 24 bioactive compounds in <i>Coicis Semen</i>. Eight target genes were considered core target genes. The
enrichment analysis predicts that <i>Coicis Semen</i> 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 <i>Coicis Semen</i> could increase ESR1 and PPAR-α levels while
decreasing MAPK1 levels. <b>Conclusions:</b> <i>Coicis Semen</i> has a remarkable anti-OA effect. Precisely, the major
components of <i>Coicis Semen</i>, including stigmasterol, sitosterol alpha1, sitosterol, and 2-monoolein, specifically inhibit
MAPK1, ESR1, and PPARA to reduce the inflammatory response and oxidative damage in OA.},
DOI = {10.32604/biocell.2023.028331}
}