371 Article Info Article history Received 25 January 2022 Revised 14 March 2022 Accepted 15 March 2022 Published Online 30 June 2022 Keywords Docking Cichorium intybus L. Inflammation 8-Deoxylactucin COX-2 Molecular docking studies of COX-2 protein with 8-deoxylactucin of Cichorium intybus L. involved in anti-inflammation activity Mamta Arya, Keena Singh Rathour, Apoorv Tiwari*, Vishwajeet Singh Chauhan and Gohar Taj  Department of Molecular Biology and Genetic Engineering, College of Basic Sciences and Humanities, Govind Ballabh Pant University of Agriculture and Technology, Pantnagar-263145, U.S. Nagar, Uttarakhand, India *Department of Computational Biology and Bioinformatics, Jacob School of Biotechnology and Bio-Engineering, Sam Higginbottom University of Agriculture, Technology and Sciences, Prayagraj-211007, India Abstract Cichorium intybus L., commonly known as Chicory, is an everlasting herb with immense therapeutic activity and is used in traditional medicine. Due to the presence of 8-deoxylactucin, this plant has anti- inflammatory activity. This study demonstrates the structural and physicochemical properties of Cyclooxygenase-2 (COX-2) through various bioinformatics approaches along with docking studies. Through, the docking studies, it was found that COX-2 protein interacts with the 8-deoxylactucin with the lower energy – 4.44 kcal/mol with the threonine – 212 interactive amino acid residue showed hydrogen bonding interactions. For validation of our results, we have gone through the docking of COX-2 protein with the available anti-inflammatory drug aspirin and the docking score was found – 4.9 which is approx similar to the docking score of 8-deoxylactucin. Molecular docking results of 8-deoxylactucin and COX-2 protein clinical studies may give justification for the active participation of 8-deoxylactucin as an anti-inflammatory compound in chicory. This study is progressively useful for further wet-lab experiments to discover the mechanism of 8-deoxylactucin in the inhibition of COX-2 protein which is involved in inflammation. Copyright © 2022 Ukaaz Publications. All rights reserved. Email: ukaaz@yahoo.com; Website: www.ukaazpublications.com Annals of Phytomedicine 11(1): 371-375, 2022 Annals of Phytomedicine: An International Journal http://www.ukaazpublications.com/publications/index.php Print ISSN : 2278-9839 Online ISSN : 2393-9885 DOI: http://dx.doi.org/10.54085/ap.2022.11.1.41 Corresponding author: Dr. Gohar Taj Department of Molecular Biology and Genetic Engineering, College of Basic Sciences and Humanities, GovindBallabh Pant University of Agriculture and Technology, Pantnagar-263145, U.S. Nagar, Uttarakhand, India E-mail: gohartajkhan@rediffmail.com Tel.: +91-7906553007 Original Article : Open Access 1. Introduction The trending research in Chicory (Cichorium intybus L.) is gaining interest because of its extensible features in the food and pharmaceutical industry. Chicory is an essential plant, grown in different parts of the world, having numerous medicinal and nutritional properties. Chicory is a well-known coffee substitute with no caffeine in earlier times, but is now also used for medicinal purposes ranging from wounds to diabetes (Street et al., 2013). In India, it has been used as a medicine to treat various diseases like fever, diarrhea, spleen enlargement, jaundice, liver enlargement, gout, and rheumatism (Ali et al., 2018). Chicory leaves can be used as a source of natural antioxidants for pharmaceutical or dietary needs. Chicory seeds consist of high levels of minerals K, Ca, P, Mg, Cu, Zn, and Mn, and these elements are believed to have important pharmacological activity (Nwafor et al., 2017). Natural herbs are widely used for medicinal purposes since ancient times (Nupur Mehrotra, 2021). Chicory root consists of some phytochemicals such as inulin (starch-like polysaccharide), coumarins, flavonoids, and sesquiterpene lactones (lactucin and lactucopicrin), tannins, alkaloids, vitamins, minerals, and volatile oils. The secondary metabolites (flavonoids, tannins, and coumarins) found in chicory, have been revealed to exhibit some pharmacological activities such as antioxidant, anticancer, anti-inflammatory, antiparasitic, antihepatotoxic, which result in positive health effects on humans and livestock (Ripoll et al., 2017; Munnithum et al., 2018). These findings suggest that chicory extract could be developed as a functional food. Cyclooxygenase (COX-1 and COX-2) enzymes are essential for the conversion of arachidonic acid into inflammatory prostaglandins. Cyclooxygenase-2 (COX-2), an inducible form of the enzyme is known to play role in inflammation (Rouzer et al., 2009). Inflammation is responsible for the excretion of mediators like interleukin-1, histamines, prostaglandins, leukotrienes (LTs), etc, and is linked to all chronic and degenerative diseases (Abdulkhaleq et al., 2018). Large numbers of nonsteroidal anti-inflammatory drugs (NSAIDs) are known to work as inhibitors of the COX-2 enzyme. Overexpression of COX-2 has been reported in many malignant tumors including breast cancer (Zarghi et al., 2011). The anti-inflammatory activity of chicory is contributed by the presence of 8-deoxylactucin (Rizvi et al., 2014; Abdullah et al., 2019). The root extract of chicory in ethyl acetate showed significant inhibition of prostaglandin E2 (PGE2) expression in human colon carcinoma HT29 cells treated with TNF-alpha a pro-inflammatory agent (Shirakami et al., 2021). It was observed that chicory extract inhibits the COX-2 expression either through the TNF-alpha or direct inhibition of COX enzyme activities with a significantly higher selectivity for COX-2 activity (Alexanian et al., 2017). A major sesquiterpene lactone of chicory root, the guaianolide 8- deoxylactucin, was identified as the key inhibitor of COX-2 protein expression present in chicory extract (Shishodia et al., 2004). Due to