<?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;
</style></auth-address></record><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%">Rezi Riadhi Syahdi</style></author><author><style face="normal" font="default" size="100%">Chindy Dwi Martinah</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 alpha-Amino-3- Hydroxy-5-Methyl-4 Isoxazolepropionic Acid (AMPA) Antagonist</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%">AMPA receptor</style></keyword><keyword><style  face="normal" font="default" size="100%">AutoDock</style></keyword><keyword><style  face="normal" font="default" size="100%">Herbal plants</style></keyword><keyword><style  face="normal" font="default" size="100%">Neuroprotective</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%">1204-1210</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; Ischemic stroke is one type of circulatory disturbance caused by blood clots that block blood flow to the brain. One of the impact of ischemia is nerve cell damage due to excitotoxicity. Inhibition of the ionotropic glutamate receptor such as the AMPA receptor, becomes an essential approach to the treatment of ischemia. This study aims to explore the possibility of an Indonesian herbal compound as an AMPA receptor antagonist. &lt;strong&gt;Methods:&lt;/strong&gt; In this study, virtual screening of 2233 herbal compounds was performed by docking method using AutoDock to find the antagonist candidate of AMPA receptor from Indonesian herbal database. The virtual screening method was validated by an area under curve (AUC) of the ROC curve and enrichment factor (EF). Lipinski’s Rule of Five was used to filter the screening result. &lt;strong&gt;Results:&lt;/strong&gt; The validation of virtual screening result showed that AUC was 0.9385 and EF 1% was 23.5550. The screening result of Indonesian herbal database showed top five compound sanggenol O, blazeispirol X, progesterone, nimolicinol and boeravinone F (-8.51; -8.39; -8.19; -8.17; -8.08 kcal/mol, respectively) and have interaction with TYR61 and THR91 residues of AMPA receptor. &lt;strong&gt;Conclusion:&lt;/strong&gt; Five compounds of the Indonesia herbal database were shown as hits of AMPA receptor antagonist based on the docking method.&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%">1204</style></section><auth-address><style face="normal" font="default" size="100%">&lt;p class=&quot;rtejustify&quot;&gt;&lt;strong&gt;Rezi Riadhi Syahdi, Chindy Dwi Martinah, 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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