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In Silico Approach to Assessing the Polyphenols from Krishna Tulsi (<i>Ocimum tenuiflorum</i> L.) as a Keap1/Nrf2 Receptor for the Treatment of Inflammatory Bowel Disease
oleh: Satish Kumar, Biswatrish Sarkar
Format: | Article |
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Diterbitkan: | MDPI AG 2023-03-01 |
Deskripsi
Inflammatory bowel disease is a term used for chronic inflammatory condition that includes two diseases, i.e., ulcerative colitis and Crohn’s disease; both mostly affect the colon, as well as the mouth, oesophagus, stomach, small intestine, and large intestine, respectively. If untreated, they may cause the gut to become more constricted, rupture, produce holes, fistulas, and most alarmingly, colon cancer. One of the key signalling pathways reported to be important in IBD and colon cancer is the Keap1/Nrf2 pathway. According to several studies, Keap1/Nrf2 is also implicated in T-cell differentiation and inflammation; it can block generation of IL-17, Th1 and Th17, and stop the production of various other pro-inflammatory cytokines. Most fruits and vegetables contain polyphenols, which are recognized by their possession of more than one phenolic group. By destroying Keap1, these polyphenols can activate a pathway connected to Nrf2. We have seen continuous improvements in polyphenol extraction and purification, and in research on the molecular mechanism of Keap1/Nrf2 in numerous polyphenol monomers that can control Nrf2, over the past decade. Therefore, molecular docking research was carried out to assess how Keap1/Nrf2 interacted with the common polyphenols found in Krishna Tulsi (<i>Ocimum tenuiflorum</i> L.) such as syringic acid, caffeic acid, ferulic acid, catechin and epicatechin. Catechin was found to have the lowest binding energy (−8.2 kcal/mol), which indicates the high binding affinity between the chosen receptor and ligand. The contact hydrogen bond includes GLY364; LEU365 and LEU557. To verify these results in IBD, however, more in vitro and in vivo research is necessary.