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In-silico approach to assess the polyphenols from Krishna Tulsi (Ocimum tenuiflorum L.) for Keap1/Nrf2 receptor towards the treatment of Inflammatory Bowel Disease
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1  Department of Pharmaceutical Sciences and Technology, Birla Institute of Technology, Mesra, Ranchi, JH-835215, India.
Academic Editor: Ryota Niikura


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, it 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. According to several studies, Keap1/Nrf2 is also implicated in T-cell differentiation and inflammation; it can block IL-17, Th1 and Th17 generation and stop the production of various other pro-inflammatory cytokines. Most fruits and vegetables contain polyphenols, which are recognized by possessing more than one phenolic group. By destroying Keap1, these polyphenols can activate a pathway connected to Nrf2, continuous improvement in polyphenol extraction and purification, as well as research on the molecular mechanism of Keap1/Nrf2 in numerous polyphenol monomers that can control Nrf2 have been found during the past decade. Therefore, a molecular docking research was carried out to assess how Keap1/Nrf2 interacted with the common polyphenols found in Krishna Tulsi (Ocimum Tenuiflorum L.) such as Syringic acid, Caffeic acid, Ferulic acid, Catechin and Epicatechin. Catechin was found to have least binding energy of -9.3 kcal/mol that indicates the high binding affinity between the chosen receptor and ligand. The contact residue includes GLY364; LEU365; ALA366; GLY367; CYS368; ILE416; GLY417; VAL418; GLY462; VAL463; GLY464; VAL465; GLY509; ALA510; GLY511; VAL512; CYS513; LEU557; GLY558; ILE559; THR560; VAL561; GLY603; VAL604; GLY605; VAL606 and ALA607. To verify these results in IBD, however, more in-vitro, and in-vivo research is necessary.

Keywords: Molecular docking; Inflammatory bowel disease; Polyphenols; Keap1/Nrf2; Colon cancer