Therapeutic potential of IKK-β inhibitors from natural phenolics for inflammation in cardiovascular diseases.

Cardiovascular disease (CVDs) is a chronic disease with the highest morbidity and mortality in the world. Previous studies have suggested that preventing inflammation serves an efficient role in protection against cardiovascular diseases. Modulation of IKK-β activity can be used to treat and control CVDs associated with chronic inflammation, which targets the phosphorylation of IκB following the release of the RelA complex, and then translocates to the nucleus, eventually triggering the transcription of several genes that induce chemokines, cytokines, and adhesion molecules. Most importantly, the IκB kinase (IKK) complex is involved in transcriptional activation by phosphorylating the inhibitory molecule IkBα, enabling activation of NF-κB. Phenolic compounds possess cardioprotective potential that may be related to modulating inflammatory responses involved in CVDs. The SystemsDock analysis was used to explore whether 38 active compounds inhibit IKK-β activity based on literature. Docking results showed that the top docking score of three chemical compounds were icariin, salvianolic acid B, and plantainoside D in all compounds. Icariin, salvianolic acid B, and plantainoside D are the most promising IKKβ inhibitors. These phytochemicals could be helpful to find the lead compounds on designing and developing novel cardioprotective agents.