<?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%">Ajayi Adebimpe Oluwabunmi</style></author><author><style face="normal" font="default" size="100%">Aruwa Christiana Eleojo</style></author><author><style face="normal" font="default" size="100%">Sabiu Saheed</style></author><author><style face="normal" font="default" size="100%">Akinyosoye Felix Akinsola</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Cheminformatic and in vitro Bioprospection of Capsicum Annuum L. Metabolites as DNA Gyrase B Inhibitors</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%">Antimicrobial activity</style></keyword><keyword><style  face="normal" font="default" size="100%">antioxidant activity</style></keyword><keyword><style  face="normal" font="default" size="100%">Capsicum annuum</style></keyword><keyword><style  face="normal" font="default" size="100%">Computational analysis.</style></keyword><keyword><style  face="normal" font="default" size="100%">Gyrase B</style></keyword><keyword><style  face="normal" font="default" size="100%">Phytochemicals</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2024</style></year><pub-dates><date><style  face="normal" font="default" size="100%">August 2024</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">16</style></volume><pages><style face="normal" font="default" size="100%">726-737</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;&lt;!-- x-tinymce/html --&gt;&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;strong&gt;Introduction: &lt;/strong&gt;Capsicum species are known in food and trado-medicinal uses for maladies management due their rich content of phytochemicals, but with little work done on &lt;em&gt;in silico&lt;/em&gt; bioprospection of its volatilome. Objectives: This study targeted chemometric profiling, virtual bioprospection of potential lead metabolites in 2 &lt;em&gt;Capsicum annuum&lt;/em&gt; L. fruit variants’ (green and red) to identify lead gyrase B inhibitors (GBIs) and provide new mechanistic insights. &lt;strong&gt;Methods: &lt;/strong&gt;Metabolites were profiled using Gas Chromatography-Mass Spectrometry (GC-MS), and quantitative phytochemical assays. Extracts antioxidant (DPPH, ABTS, FRAP) and antibacterial (susceptibility testing) activities were also determined.&lt;em&gt; In silico&lt;/em&gt; [docking, pharmacokinetics, DFT] analyses were used to identify and predict chemical features of potential lead GBIs key to extracts molecular mechanism of action. &lt;strong&gt;Results: &lt;/strong&gt;Mass spectral analysis identified hydrocarbons, fatty acid and other derivatives. Quantitative phytochemical analysis showed flavonoids, cardiac glycosides and alkaloids. The green&lt;em&gt; C. annuum&lt;/em&gt; extract had better antioxidative action, while extracts of both green and red variant showed similar antimicrobial profiles against resistant bacterial pathogens. &lt;em&gt;In silico &lt;/em&gt;highest docking scores were observed for [1-Ethyloctyl) cyclohexane (-6.6 kcal/mol)] and dibutyl phthalate (-6.4 kcal/mol). All lead GBIs had desirable pharmacokinetics in line with the Lipinski rule of 5, and chemical reactivity properties. &lt;strong&gt;Conclusion:&lt;/strong&gt; &lt;em&gt;In silico&lt;/em&gt; and &lt;em&gt;in vitro &lt;/em&gt;methods combination provided robust metabolomic profiling. The identified lead &lt;em&gt;C. &lt;/em&gt;&lt;em&gt;annuum&lt;/em&gt;-based natural GBIs contribute to the bioactivity profile and molecular mechanism of action of fractions. The study provided a first-hand report on natural GBIs derivable from Capsicum fruits which could be exploited in formulations for non-food and pharmaceutical applications.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">4</style></issue><work-type><style face="normal" font="default" size="100%">Original Article</style></work-type><section><style face="normal" font="default" size="100%">726</style></section><auth-address><style face="normal" font="default" size="100%">&lt;p&gt;&lt;!-- x-tinymce/html --&gt;&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;strong&gt;Ajayi Adebimpe Oluwabunmi&lt;sup&gt;1&lt;/sup&gt;, Aruwa Christiana Eleojo&lt;sup&gt;2*&lt;/sup&gt;, Sabiu Saheed&lt;sup&gt;2&lt;/sup&gt;, Akinyosoye Felix Akinsola&lt;sup&gt;1 &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 Microbiology, School of Life Sciences, Federal University of Technology,&amp;nbsp;Akure, PMB 704, Ondo State, NIGERIA.&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;2&lt;/sup&gt;Department of Biotechnology and Food Science, Faculty of Applied Sciences, Durban University of Technology, PO Box 1334, Durban 4000, SOUTH AFRICA.&lt;/p&gt;
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