<?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%">Lakshmanan G</style></author><author><style face="normal" font="default" size="100%">Sivaraj C</style></author><author><style face="normal" font="default" size="100%">Ammar A</style></author><author><style face="normal" font="default" size="100%">Anantha Krishnan D</style></author><author><style face="normal" font="default" size="100%">Gopinath S</style></author><author><style face="normal" font="default" size="100%">Saravanan K</style></author><author><style face="normal" font="default" size="100%">Gunasekaran K</style></author><author><style face="normal" font="default" size="100%">Murugesan K</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Isolation and Structural Elucidation of Allantoin a Bioactive Compound from Cleome viscosa L.: A Combined Experimental and Computational Investigation</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%">Allantoin</style></keyword><keyword><style  face="normal" font="default" size="100%">Antibacterial activity</style></keyword><keyword><style  face="normal" font="default" size="100%">Cleome viscosa</style></keyword><keyword><style  face="normal" font="default" size="100%">Molecular docking</style></keyword><keyword><style  face="normal" font="default" size="100%">XRD</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%">November 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%">1391-1400</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;Allantoin, a crystalline compound was isolated from the methanolic extract of &lt;em&gt;Cleome viscosa &lt;/em&gt;and it was reported for first time from this plant. The structure of Allantoin was elucidated by single crystal XRD and it was further confirmed through FTIR and ESI-MS spectroscopy techniques. It was crystallized in monoclinic crystal system with the space group P2i/c. Electronic structure characterization of the isolated Allantoin was done through density functional theory calculation. The atomic charges, dipole moment, frontier molecular orbital and the electrostatic potential map of the molecule in the gaseous phase and in the active site have also been analyzed. The optimized geometry was used for molecular docking to identify the possible binding mode. Furthermore, the &lt;em&gt;in vitro &lt;/em&gt;antibacterial activity of the isolated Allantoin against Gram-positive and Gram-negative bacteria was evaluated. Maximum Inhibitory Concentrations (MIC) of isolated Allantoin results showed 4 μg/mL for &lt;em&gt;B. subtilis&lt;/em&gt; and 8 μg/mL for &lt;em&gt;S. aureus, E. coli and K. pneumoniae.&lt;/em&gt;&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">6s</style></issue><work-type><style face="normal" font="default" size="100%">Original Article</style></work-type><section><style face="normal" font="default" size="100%">1391</style></section><auth-address><style face="normal" font="default" size="100%">&lt;p class=&quot;rtejustify&quot;&gt;&lt;strong&gt;Lakshmanan G&lt;sup&gt;1&lt;/sup&gt;, Sivaraj C&lt;sup&gt;2&lt;/sup&gt;, Ammar A&lt;sup&gt;3,&lt;/sup&gt;*, Anantha Krishnan D&lt;sup&gt;4&lt;/sup&gt;, Gopinath S&lt;sup&gt;5&lt;/sup&gt;, Saravanan K&lt;sup&gt;6&lt;/sup&gt;, Gunasekaran K&lt;sup&gt;4&lt;/sup&gt;, Murugesan K&lt;sup&gt;7&lt;/sup&gt;&lt;/strong&gt;&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;1&lt;/sup&gt;CAS in Botany, University of Madras, Guindy Campus, Chennai – 600025, INDIA.&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;2&lt;/sup&gt;ARMATS Biotek Training and Research Institute, Guindy, Chennai – 600032, INDIA.&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;3&lt;/sup&gt;Food science department, College of Agriculture, University of Basrah, 61004, IRAQ.&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;4&lt;/sup&gt;CAS in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai – 600025, INDIA.&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;5&lt;/sup&gt;Department of Physics, RKM Vivekananda College (Autonomous), Mylapore, Chennai – 600004, INDIA.&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;6&lt;/sup&gt;Department of Physics, Periyar University, Salem – 636011, INDIA.&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;7&lt;/sup&gt;SRM – Institute of Science &amp;amp; Technology, Ramapuram Campus, Chennai – 600089, INDIA.&lt;/p&gt;
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