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Title: Docking Studies of De Molybednum Rat Xanthineoxidoreductase D428A Mutant Enzyme with Polyphenols
Authors: Kaur, Arashdeep
Supervisor: Chhibber, Manmohan
Saxena, Sanjai
Keywords: Gout;Uric Acid;Xanthine oxidase;Xanthine oxidoreductase;Inhibitors of XO;Docking Studies;IC50
Issue Date: 4-Oct-2019
Abstract: Gout is a medical condition characterized by increase of the serum urate levels (sUAs) in extra- cellular fluids that results in its precipitation in the tissues causing joint swelling, uric acid stones and further complications if not cured. Xanthine oxidase (XO) and xanthine oxidoreductase (XOR) are two inter convertible enzymes responsible for uric acid production from hypoxanthine and xanthine. It has been reported that increased expression of XO leads to excessive oxidative stress leading to the formation of ROS and ultimately uric acid. Therefore, inhibitors of XO can act as a drug to treat conditions leading to hyperuricaemia and gout. Allopurinol and febuxostat are two molecules presently in use for the treatment of this medical condition that work by inhibition of XO. Present work involved selection of known XO inhibitors from literature and exploration of their mechanism for inhibition using in-silico docking studies. After an extensive literature search nine compounds belonging to flavanone and cinnamic acid derivatives were shortlisted along with Pinobanksin (flavones), ursolic acid and umbelliferone. All the compounds were docked against “de-molybednum rat xanthine oxidoreductase D428A enzyme” that showed pinobanksin as the best inhibitor due to its flexible nature at C-3 carbon having sp3 hybridization. However, studies on human XO and XOR enzyme need to be done both in-silico and in wet experiments for development of these molecules as active drugs.
Description: M.Sc Thesis of Arashdeep Kaur
Appears in Collections:Masters Theses@SCBC

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