Xyloketal B, a marine compound, acts on a network of molecular proteins and regulates the activity and expression of rat cytochrome P450 3a: a bioinformatic and animal study

Su, Junhui; Chang, Cui; Xiang, Qi; Zhou, Zhi-Wei; Luo, Rong; Yang, Lun; He, Zhi-Xu; Yang, Hongtu; Li, Jianan; Bei, Yu; Xu, Jinmei; Zhang, Minjing; Zhang, Qihao; Su, Zhijian; Huang, Yadong; Pang, Jiyan; Zhou, Shu-Feng

The DDI-CPI approach provides a rapid and inexpensive strategy to predict potential targets, identify drug repositioning potential, and evaluate and determine adverse drug reactions of a chemical/drug via molecular docking of small compound across human proteome, 23, 24, 27, 46, 47 although this web-based program has several limitations that may affect the accuracy of the outcome. 24 For example, DDI-CPI is able to fully reveal potential targets due to the lack of a human protein structure and the assessment stringency. 24 XKB has shown potent antioxidative, anti-inflammatory, and anticancer effects in preclinical studies. [17] [18] This is supported by our prediction that XKB can target multiple pathways associated with oxidative stress, redox homoeostasis, cell proliferation, and apoptosis.