<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>1870-249X</journal-id>
<journal-title><![CDATA[Journal of the Mexican Chemical Society]]></journal-title>
<abbrev-journal-title><![CDATA[J. Mex. Chem. Soc]]></abbrev-journal-title>
<issn>1870-249X</issn>
<publisher>
<publisher-name><![CDATA[Sociedad Química de México A.C.]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S1870-249X2024000100099</article-id>
<article-id pub-id-type="doi">10.29356/jmcs.v68i1.2072</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[DFT and Molecular Docking Studies of Melatonin and Some Analogues Interaction with Xanthine Oxidase as a Possible Antiradical Mechanism]]></article-title>
<article-title xml:lang="es"><![CDATA[Estudios de DFT y acoplamiento molecular de la interacción de la melatonina y algunos análogos con la xantina oxidasa como posible mecanismo antirradical]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Manzanilla]]></surname>
<given-names><![CDATA[Brenda]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Martinez-Alfaro]]></surname>
<given-names><![CDATA[Minerva]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Robles]]></surname>
<given-names><![CDATA[Juvencio]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad de Guanajuato Departamento de Farmacia ]]></institution>
<addr-line><![CDATA[Guanajuato Gto]]></addr-line>
<country>Mexico</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>03</month>
<year>2024</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>03</month>
<year>2024</year>
</pub-date>
<volume>68</volume>
<numero>1</numero>
<fpage>99</fpage>
<lpage>112</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2024000100099&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2024000100099&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2024000100099&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract. Melatonin (Mel) and some of its active metabolites such as N1-acetyl-5-methoxykynuramine (AMK), N1-acetyl-N2-formyl-5-methoxykynuramine (AFMK), 6-hydroxymelatonin (6OHM), and the analogues Ir and It recently designed by Galano's group, have been studied within density functional theory (DFT). The purpose is to evaluate some plausible mechanisms of action of melatonin's metabolites and analogues with the free radicals (FR):     O H  &#8226;,     N O  2  &#8226;,     H O O  &#8226;, and     C H  3   O  &#8226;. We calculated global chemical reactivity descriptors from conceptual DFT to evaluate their antiradical properties. We used water and pentyl ethanoate as solvents to simulate the physiological conditions, modeled via the continuum solvation model based on density (SMD). We assess the following plausible mechanisms: single electrons transfer (SET), hydrogen atom transfer (HAT) and xanthine oxidase (XO) inhibition. We performed our calculations at the M06-2X/6-31+G* level of theory. The results indicate that Mel, AMK, AFMK, 6OHM, It, and Ir are good antiradicals towards the FRs:     N O  2  &#8226; and     C H  3   O  &#8226;, while It and Ir could be suitable XO inhibitors.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen. La melatonina (Mel) y algunos de sus metabolitos activos como N1-acetil-5-metoxiquinuramina (AMK), N1-acetil-N2-formil-5-metoxiquinuramina (AFMK), 6-hidroximelatonina (6OHM) y los análogos Ir e It, diseñados recientemente por el grupo de Galano, han sido estudiados con la teoría de funcionales de la densidad (DFT). El propósito es evaluar algunos mecanismos de acción plausibles de los metabolitos y análogos de la melatonina con los radicales libres (FR):     O H  &#8226;,     N O  2  &#8226;,     H O O  &#8226;, y     C H  3   O  &#8226;. Calculamos los descriptores de reactividad química global a partir de DFT conceptual para evaluar sus propiedades antirradicales. Usamos agua y etanoato de pentilo como solventes para simular las condiciones fisiológicas, modeladas a través del modelo continuo de solvatación basado en la densidad (SMD). Evaluamos los siguientes mecanismos plausibles: transferencia de electrones individuales (SET), transferencia de átomos de hidrógeno (HAT) e inhibición de la xantina oxidasa (XO). Realizamos nuestros cálculos al nivel de teoría M06-2X/6-31+G*. Los resultados indican que Mel, AMK, AFMK, 6OHM, It e Ir son buenos antirradicales frente a los FRs:     N O  2  &#8226; y     C H  3   O  &#8226;, mientras que It e Ir podrían ser inhibidores adecuados de XO.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Antiradical properties]]></kwd>
<kwd lng="en"><![CDATA[Density Functional Theory]]></kwd>
<kwd lng="en"><![CDATA[melatonin]]></kwd>
<kwd lng="en"><![CDATA[xanthine oxidase]]></kwd>
<kwd lng="en"><![CDATA[molecular docking]]></kwd>
<kwd lng="es"><![CDATA[Propiedades antirradicales]]></kwd>
<kwd lng="es"><![CDATA[teoría de funcionales de la densidad]]></kwd>
<kwd lng="es"><![CDATA[melatonina]]></kwd>
<kwd lng="es"><![CDATA[xantina oxidasa]]></kwd>
<kwd lng="es"><![CDATA[acoplamiento molecular]]></kwd>
</kwd-group>
</article-meta>
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