Dr. Wahul Umesh B
"comparative molecular docking of xanthine oxidases: in silico study of inhibition of xanthine oxidase by synthetic (2nap1-2nap5) series as drug compound in parkinson’s disease".
Journal title : International Journal for Research in Applied Science and Engineering Technology
Publisher : International Journal for Research in Applied Science and Engineering Technology (IJRASET)
Online ISSN : 2321-9653
Page Number : 275-286
Journal volume : 6
Journal issue : 3
230 Views Original Article
ROS (Reactive Oxygen Species) production via oxidative stress leads to selective neuronal degeneration and finally results in neurodegenerative diseases. PD (Parkinson’s disease) is one of the second most common neurodegenerative disease caused by overproduction of ROS due to the activity of xanthine oxidase. XO activity inhibitors may prove to be promising antiparkinson agents. Present investigation describes the synthesis and characterization of fluoro substituted pyrazolyl pyrazoline derivatives using spectrometer and 1HNMR spectra. Molecular docking studies of NAP1-NAP5 derivatives were performed in silico using molecular docking software. The resulting dock score in terms of D score has been compared with the standard XO inhibitor i.e. Allopurinol and Oxypurinol. The in silico approach used to study the Drug and Enzyme interaction using docking mechanism. Results indicated that the NAP derivatives accounted for better region specificity towards XO. It shows the strong binding interaction of ligand and receptor calculated on the basis of D score; hence the D score shows highest affinity. Overall score tabulation for D score as 2NAP1: -101.78; 2NAP2: -118.32; 2NAP3: -99.921; 2NAP4: -105.22; 2NAP5: -101.56; accordingly with the comparison of standard ligand molecule i.e. Allopurinol: -37.016 and Oxypurinol: -37.233.
Article DOI & Crossmark Data
DOI : https://doi.org/10.22214/ijraset.2018.3043
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