<?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>S1870-249X2017000400349</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Structure - Function Analysis of the Cytochromes P450, Responsible for Phenprocoumon Metabolism]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Quiroga]]></surname>
<given-names><![CDATA[Israel]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Scior]]></surname>
<given-names><![CDATA[Thomas]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Benemérita Universidad Autónoma de Puebla Factulty of Chemical Sciences ]]></institution>
<addr-line><![CDATA[Puebla Pue.]]></addr-line>
<country>Mexico</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2017</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2017</year>
</pub-date>
<volume>61</volume>
<numero>4</numero>
<fpage>349</fpage>
<lpage>360</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2017000400349&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2017000400349&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2017000400349&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Resumen: Fenprocumón es un anticoagulante oral utilizado para la profilaxis y el tratamiento de trastornos debidos a trombosis. Sin embargo, si los anticoagulantes orales no se metabolizan, podrían acumularse y generar trastornos de coagulación. Fenprocumón es metabolizado por al menos cuatro enzimas hepáticas miembros de la familia de los citocromos P450; tres de las cuales son miembros de la misma subfamilia (CYP2C9, CYP2C19 y CYP2C8). Incluso con demasiadas diferencias en su secuencia de aminoácidos y estructura terciaria, CYP2C9 y CYP3A4 tienen la actividad metabólica más parecida sobre fenprocumón. En este estudio, hemos sido capaces de explicar estas similitudes en su actividad utilizando campos de fuerza de la mecánica molecular para la optimización de la geometría y energía en combinación con las técnicas de acoplamiento molecular. Los resultados fueron comparados para estudiar las Relaciones Estructura-Función (SFR) de nuestras cuatro proteínas diana (CYP2C9, CYP2C19, CYP2C8 y CYP3A4). El estudio y la predicción del metabolismo y los sitios de metabolización de cualquier fármaco se pueden realizar con éxito usando este enfoque.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract: Phenprocoumon is an oral anticoagulant used for the prophylaxis and treatment of disorders due to thrombosis. However, if oral anticoagulants are not metabolized, they could exacerbate and generate clotting disorders. Phenprocoumon is metabolized by at least four hepatic enzymes members of the cytochromes P450 family; three of which are members of the same subfamily (CYP2C9, CYP2C19 and CYP2C8). Even with too many differences in their amino acid sequence and tertiary structures, CYP2C9 and CYP3A4 have the most similar metabolic activity on phenprocoumon. In this study, we were able to explain these activity similarities using force fields of molecular mechanics for geometry and energy optimization in combination with docking techniques. The results were compared to study Structure-Function Relationships (SFR) of our four target proteins (CYP2C9, CYP2C19, CYP2C8 and CYP3A4). The study and prediction of metabolism and sites of metabolisms of drugs was successfully performed using this approach.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[CYP450]]></kwd>
<kwd lng="en"><![CDATA[CYP2C9]]></kwd>
<kwd lng="en"><![CDATA[Structure-Function Relationship]]></kwd>
<kwd lng="en"><![CDATA[Molecular Mechanics]]></kwd>
<kwd lng="en"><![CDATA[Phenprocoumon]]></kwd>
<kwd lng="en"><![CDATA[Docking]]></kwd>
<kwd lng="en"><![CDATA[regioselectivity]]></kwd>
<kwd lng="es"><![CDATA[CYP450]]></kwd>
<kwd lng="es"><![CDATA[CYP2C9]]></kwd>
<kwd lng="es"><![CDATA[relación estructura-función]]></kwd>
<kwd lng="es"><![CDATA[mecánica molecular]]></kwd>
<kwd lng="es"><![CDATA[fenprocumón]]></kwd>
<kwd lng="es"><![CDATA[acoplamiento molecular]]></kwd>
<kwd lng="es"><![CDATA[regio-selectividad]]></kwd>
</kwd-group>
</article-meta>
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