<?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%">Neneng Siti Silfi Ambarwati</style></author><author><style face="normal" font="default" size="100%">Azminah Azminah</style></author><author><style face="normal" font="default" size="100%">Islamudin Ahmad</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Molecular Docking, Physicochemical and Drug-likeness Properties of Isolated Compounds from Garcinia latissima Miq. on Elastase Enzyme: In Silico Analysis</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%">Drug likeness</style></keyword><keyword><style  face="normal" font="default" size="100%">Elastase enzyme</style></keyword><keyword><style  face="normal" font="default" size="100%">Garcinia latissima Miq.</style></keyword><keyword><style  face="normal" font="default" size="100%">Molecular docking study</style></keyword><keyword><style  face="normal" font="default" size="100%">Physicochemical properties</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2022</style></year><pub-dates><date><style  face="normal" font="default" size="100%">April 2022</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">14</style></volume><pages><style face="normal" font="default" size="100%">282-288</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;Garcinia latissima Miq. belongs to the &lt;em&gt;Clusiaceae&lt;/em&gt; family that has been studied with activity as an antibacterial and anti-elastase &lt;em&gt;in vitro. &lt;/em&gt;The inhibitory ability of the elastase enzyme from the&lt;em&gt; G. latissima&lt;/em&gt; extract. This needs to be tested further by an&lt;em&gt; in silico &lt;/em&gt;molecular docking study of the compound. Previous studies have shown that 4-oxo-β-lactam crystals are selective against the human neutrophil elastase (an enzyme protease). It has a structural relationship with its activity to become the basis for inhibiting the elastase enzyme. The purpose of this&lt;em&gt; in silico&lt;/em&gt; study was to test whether the isolated compounds from &lt;em&gt;G. latissima&lt;/em&gt; (including friedelin, 6-deoxyjacareubin, amentoflavone, and Robusta flavone). The &lt;em&gt;in silico&lt;/em&gt; molecular docking method used was Autodock 4.2.6 molecular docking software. This protocol is used to test friedelin, 6-deoxyjacareubin, amentoflavone, and Robusta flavone as ligands for the elastase enzyme receptor. The protocol's output was analyzed using the Accelrys Discovery Studio Visualizer 4.0 post-docking analysis method. The results showed that isolated compounds, including amentoflavone, friedelin, and 6-deoxyjacareubin, are active ligands against porcine pancreatic elastase with the free binding energy of -10.94, -7.17, and -6.72 kcal/mol, respectively, and form hydrogen bonds, van der Walls, alkyl, electrostatic, and hydrophobic interaction.&lt;em&gt; In silico&lt;/em&gt; physicochemical, lipophilicity, water-soluble, pharmacokinetics, and drug-likeness properties prediction showed characteristics prediction of isolated compound. This study provides an overview of the molecular interactions of isolates compounds from&lt;em&gt; G. latissima&lt;/em&gt; against the elastase enzyme.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">2</style></issue><work-type><style face="normal" font="default" size="100%">Original Article</style></work-type><accession-num><style face="normal" font="default" size="100%">05</style></accession-num><section><style face="normal" font="default" size="100%">282</style></section><auth-address><style face="normal" font="default" size="100%">&lt;p class=&quot;rtejustify&quot;&gt;&lt;strong&gt;Neneng Siti Silfi Ambarwati&lt;sup&gt;1&lt;/sup&gt;, Azminah Azminah&lt;sup&gt;2&lt;/sup&gt;, Islamudin Ahmad&lt;sup&gt;3,*&lt;/sup&gt;&lt;/strong&gt;&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;1&lt;/sup&gt;Department of Cosmetology, Faculty of Engineering, Universitas Negeri Jakarta, East Jakarta 13220, INDONESIA.&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;2&lt;/sup&gt;Faculty of Pharmacy, University of Surabaya, Surabaya, East Java, INDONESIA.&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;3&lt;/sup&gt;Department of Pharmaceutical Sciences, Faculty of Pharmacy, Universitas Mulawarman, Samarinda 75119, East Kalimantan, 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%">Ersanda Nurma Praditapuspa</style></author><author><style face="normal" font="default" size="100%">Siswandono</style></author><author><style face="normal" font="default" size="100%">Tri Widiandani</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">In Silico Analysis of Pinostrobin Derivatives from Boesenbergia pandurata on ErbB4 Kinase Target and QSPR Linear Models to Predict Drug Clearance for Searching Anti-Breast Cancer Drug Candidates</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%">5-O-acylpinostrobin</style></keyword><keyword><style  face="normal" font="default" size="100%">Molecular docking</style></keyword><keyword><style  face="normal" font="default" size="100%">PASS</style></keyword><keyword><style  face="normal" font="default" size="100%">Pharmacokinetic</style></keyword><keyword><style  face="normal" font="default" size="100%">Physicochemical properties</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2021</style></year><pub-dates><date><style  face="normal" font="default" size="100%">September 2021</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">13</style></volume><pages><style face="normal" font="default" size="100%">1143-1149</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;Background: &lt;/strong&gt;ErbB4 is a member of ErbB family of receptor tyrosine kinases (RTKs) and plays an important role in resistance to ErbB2 inhibitors. &lt;strong&gt;Objective:&lt;/strong&gt; This study aimed to design a pinostrobin derivative with activity as an ErbB4 inhibitor and to establish a quantitative structure-property relationship (QSPR) of pinostrobin and its derivatives to predict drug clearance. &lt;strong&gt;Materials and Methods:&lt;/strong&gt; In this research, an in silico study was conducted on pinostrobin and its derivatives by predicting the prediction of activity spectra for substances (PASS) with PASS online, followed by molecular docking using the AutoDockTools 4.2.6 program on ErbB4 protein kinase and visualizing the docking results using the Discovery Studio Visualizer software. While the study of QSPR pinostrobin and its derivatives was determined using physicochemical parameters with clearance (CL&lt;sub&gt;tot&lt;/sub&gt;) using SPSS. &lt;strong&gt;Results:&lt;/strong&gt; From the data obtained, 5-O-2- phenylacetylpinostrobin has a high affinity for ErbB4 protein with a free energy of binding (ΔG) -10.37 kcal/mol and an inhibition constant (Ki) of 26.06 nM. &lt;strong&gt;Conclusion:&lt;/strong&gt; Probability “to be active” (Pa) 5-O-2- phenylacetylpinostrobin of 0.595 for kinase inhibitors and 0.666 for apoptosis agonists, thus becoming candidates for breast cancer drugs. The QSPR model can be used to predict the properties of molecules such as CL&lt;sub&gt;tot&lt;/sub&gt;, this will be useful in the drug design process. The best QSPR regression equation for pinostrobin and its derivatives is Log (1/CL&lt;sub&gt;tot&lt;/sub&gt;) = 0.705 Log S + 0.035 MR + 0.375. This equation can be used as a reference in predicting CL&lt;sub&gt;tot&lt;/sub&gt;.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">5</style></issue><work-type><style face="normal" font="default" size="100%">Original Article</style></work-type><section><style face="normal" font="default" size="100%">1143</style></section><auth-address><style face="normal" font="default" size="100%">&lt;p class=&quot;rtejustify&quot;&gt;&lt;strong&gt;Ersanda Nurma Praditapuspa&lt;sup&gt;1&lt;/sup&gt;, Siswandono&lt;sup&gt;2,&lt;/sup&gt;*, Tri Widiandani&lt;sup&gt;2&lt;/sup&gt;&lt;/strong&gt;&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;1&lt;/sup&gt;Master Program of Pharmaceutical Sciences, Faculty of Pharmacy, Airlangga University, Surabaya, INDONESIA.&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;2&lt;/sup&gt;Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Airlangga University, Surabaya, INDONESIA.&lt;/p&gt;
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