Identification of Gly/NMDA receptor Antagonist from Chromolaena odorata’s Derived compounds using Induced Fit Docking and ADME study

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dc.contributor.authorDavid, Temitope Israelen_US
dc.contributor.authorOmotuyi, Olaposi Idowu.en_US
dc.contributor.authorAgboola, Olalekan Daviden_US
dc.contributor.authorDominic, Chinedu Okonkwoen_US
dc.contributor.authorNiyi, Samuel Adelakunen_US
dc.date.accessioned2020-11-18T10:12:42Z
dc.date.available2020-11-18T10:12:42Z
dc.date.issued2019-07
dc.description.abstractThe ionotropic activation of N-methyl-D-aspartic acid (NMDA) plays asignificant role in different type of neurodegenerative disease, as it is a tetramer withtwo Glycine binding subunit and two glutamate subunits. NMDA receptor can beinhibited by either blocking of the glycine site or glutamate site. Previously reportedinhibitors of NMDA receptor focus on the inhibition of the glutamate subunit, which wasreported to be associated with side effects such as ataxia, memory deficits, andneurotoxicity. Therefore, different compounds with antagonistic effect are beenexplored on Gly/NMDA site. Glide XP docking was employed in screening phytoconstituent of Chromolaena odorata against Gly/NMDA receptor for hit compounds withantagonistic properties. The hit compounds were further subjected to Induced fitdocking (IFD) and Lipinski rule of five. The final selection was based on Rigid XP dockingscore using co-crystallized ligand as threshold docking score, interaction with receptorsite residues, and IFD score. Ferulic acid, caffeic acid and scutellarein recorded bindingaffinity of -8.752Kcal/mol, 10.004 Kcal/mol and -9.096 Kcal/mol respectively, which ishigher than the binding affinity of co-crystallized ligand. Induced fit score obtained were-614.38, -614.03 and -616.31 for ferulic acid, caffeic acid and scutellarein respectively.The result obtained in this study shows the potency of phytochemical from C. odorata toinhibit NMDA receptor. ADME study showed that the drug-like nature of thesecompounds.en_US
dc.identifier.affiliationsCentre for Biocomputing and Drug Development, Adekunle Ajasin University, Akungba Akoko, Ondo State, Nigeriaen_US
dc.identifier.affiliationsCentre for Biocomputing and Drug Development, Adekunle Ajasin University, Akungba Akoko, Ondo State, Nigeriaen_US
dc.identifier.affiliationsDepartment of Biochemistry, Adekunle Ajasin University, Akungba Akoko, Ondo State, Nigeriaen_US
dc.identifier.affiliationsDepartment of Biochemistry, Adekunle Ajasin University, Akungba Akoko, Ondo State, Nigeriaen_US
dc.identifier.affiliationsDepartment of Biochemistry, Adekunle Ajasin University, Akungba Akoko, Ondo State, Nigeriaen_US
dc.identifier.citationDavid Temitope Israel, Omotuyi Olaposi Idowu., Agboola Olalekan David, Dominic Chinedu Okonkwo, Niyi Samuel Adelakun. Identification of Gly/NMDA receptor Antagonist from Chromolaena odorata’s Derived compounds using Induced Fit Docking and ADME study. Journal of Biological Engineering Research and Review. 2019 Jul; 6(2): 19-26en_US
dc.identifier.issn2349-3232
dc.identifier.placeIndiaen_US
dc.identifier.urihttps://imsear.searo.who.int/handle/123456789/214147
dc.languageenen_US
dc.publisherSB Publicationsen_US
dc.relation.issuenumber2en_US
dc.relation.volume6en_US
dc.source.urihttps://biologicalengineering.in/gallery/19-06-02-03.pdfen_US
dc.subjectN-methyl-D-aspartic aciden_US
dc.subjectInduced fitDockingen_US
dc.subjectAntagonisten_US
dc.subjectLipinski rule of fiveen_US
dc.subjectNeurodegenerativeen_US
dc.titleIdentification of Gly/NMDA receptor Antagonist from Chromolaena odorata’s Derived compounds using Induced Fit Docking and ADME studyen_US
dc.typeJournal Articleen_US
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