In-silico Design and ADMET Studies of Natural Compounds as Inhibitors of Xanthine Oxidase (XO) Enzyme was written by Malik, Neelam;Dhiman, Priyanka;Khatkar, Anurag. And the article was included in Current Drug Metabolism in 2017.Safety of 1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one The following contents are mentioned in the article:
Xanthine oxidase a ubiquitous enzyme has been found to be involved in various pathol. disorders including gout, hyperuricemia, inflammation, oxidative stress and cardiovascular diseases. Inhibitors of xanthine oxidase thus find a crucial role in the therapeutic treatment of these deadly diseases. Considering the side effects of today’s treatment regimen here we choose nature based compounds to act as xanthine oxidase inhibitors. In the present work, we performed in-silico docking of natural compounds to reveal the underlying mechanism of inhibition of xanthine oxidase. Further filtration of screened compounds with ADMET studies has been performed. An inhouse library of natural compounds screened through ADMET profile for the drug likeliness property was approached for docking studies using Schrodinger suite. Calculation of docking score was done by glide module and free binding energy calculations were performed through MM/GBSA software. Natural leads having better pharmacokinetic profile and mechanism of inhibition were obtained. Docking score, binding energy and different forces involved in interaction were calculated for the top-ranked mols. and good comparison with the standard drugs was achieved. Compounds having potential therapeutic activity with low systematic toxicity has been identified against xanthine oxidase which could serve as pharmacophore for the design and synthesis of new drug-like mols. This study involved multiple reactions and reactants, such as 1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one (cas: 524-12-9Safety of 1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one).
1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one (cas: 524-12-9) belongs to benzofurans derivatives.Benzofuran is one of the most significant oxygen-containing heterocycles consisting of fused benzene and furan ring, which are widely presented in various naturally occurring and synthetically active compounds. Benzofurans have also made significant and distinctive contributions to biology. They exhibit several biological activities that range from antioxidant, antitubercular, antiplasmodial, insecticidal.Safety of 1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one
Referemce:
Benzofuran – Wikipedia,
Benzofuran | C8H6O – PubChem