<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Nabilah Nurtika Salamah</style></author><author><style face="normal" font="default" size="100%">Widya Dwi Aryati</style></author><author><style face="normal" font="default" size="100%">Arry Yanuar</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Virtual Screening of Indonesian Herbal Database as Adenosine A2A Antagonist using AutoDock and AutoDock Vina</style></title><secondary-title><style face="normal" font="default" size="100%">Pharmacognosy Journal</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Adenosine A2A antagonist</style></keyword><keyword><style  face="normal" font="default" size="100%">AutoDock</style></keyword><keyword><style  face="normal" font="default" size="100%">Autodock vina</style></keyword><keyword><style  face="normal" font="default" size="100%">Indonesian herbal database</style></keyword><keyword><style  face="normal" font="default" size="100%">Parkinson’s disease</style></keyword><keyword><style  face="normal" font="default" size="100%">Virtual Screening</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2019</style></year><pub-dates><date><style  face="normal" font="default" size="100%">October 2019</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">11</style></volume><pages><style face="normal" font="default" size="100%">1219-1224</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p class=&quot;rtejustify&quot;&gt;&lt;strong&gt;Objective:&lt;/strong&gt; Previous research found that Adenosine A&lt;sub&gt;2&lt;/sub&gt;A antagonist allows to reduce motor fluctuations, dyskinesia, protect from neurodegenerative disorder in Parkinson’s disease in the human brain which is chronic progressive of losing dopaminergic neurons. The aim of this study is to explore Indonesian herbal compounds as Adenosine A&lt;sub&gt;2&lt;/sub&gt;A inhibitor using virtual screening method. &lt;strong&gt;Methods: &lt;/strong&gt;In this study, virtual screening of Indonesian herbal database as Adenosine A&lt;sub&gt;2&lt;/sub&gt;A inhibitor was done by AutoDock and AutoDock Vina and was validated by database from A Directory of Useful Decoys: Enhanced (DUD-E). The method was validated by Enrichment Factor (EF) and Area Under Curve (AUC) of Receiver Operating Characteristics (ROC) curve &lt;strong&gt;Results: &lt;/strong&gt;Based on the validation results, grid box that was used in virtual screening using AutoDock is 60 × 60 × 60 with EF1% 16.5869 and AUC 0.8406. The two compounds &lt;em&gt;Chitranone &lt;/em&gt;and &lt;em&gt;3-O-Methylcalopocarpin&lt;/em&gt; with binding energy -10.19 and -9.55 kcal/mol, respectively showing interaction with Adenosine A&lt;sub&gt;2&lt;/sub&gt;A active site at residues ALA63, ILE66, ALA81, LEU85, PHE168, GLU169, MET177, TRP246, LEU249, ASN253 and ILE274. &lt;strong&gt;Conclusions:&amp;nbsp;&lt;/strong&gt;This study concludes that &lt;em&gt;Chitranone &lt;/em&gt;and &lt;em&gt;3-O-Methylcalopocarpin&lt;/em&gt; could be proposed to be developed as Adenosine A&lt;sub&gt;2&lt;/sub&gt;A antagonists.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">6</style></issue><work-type><style face="normal" font="default" size="100%">Original Article</style></work-type><section><style face="normal" font="default" size="100%">1219</style></section><auth-address><style face="normal" font="default" size="100%">&lt;p class=&quot;rtejustify&quot;&gt;&lt;strong&gt;Nabilah Nurtika Salamah, Widya Dwi Aryati, Arry Yanuar* &lt;/strong&gt;&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;Biomedical Computation and Drug Design Laboratory, Faculty of Pharmacy, Universitas Indonesia, Depok, INDONESIA.&lt;/p&gt;
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