<?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>1665-1146</journal-id>
<journal-title><![CDATA[Boletín médico del Hospital Infantil de México]]></journal-title>
<abbrev-journal-title><![CDATA[Bol. Med. Hosp. Infant. Mex.]]></abbrev-journal-title>
<issn>1665-1146</issn>
<publisher>
<publisher-name><![CDATA[Instituto Nacional de Salud, Hospital Infantil de México Federico Gómez]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S1665-11462016000600424</article-id>
<article-id pub-id-type="doi">10.1016/j.bmhimx.2016.11.003</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[New perspectives on the computational characterization of the kinetics of binding-unbinding in drug design: implications for novel therapies]]></article-title>
<article-title xml:lang="es"><![CDATA[Nuevas perspectivas sobre la caracterización computacional de la cinética de unión-desunión en el diseño de fármacos: implicaciones para terapias de vanguardia]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Moreno-Vargas]]></surname>
<given-names><![CDATA[Liliana M.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Prada-Gracia]]></surname>
<given-names><![CDATA[Diego]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="A01">
<institution><![CDATA[,Hospital Infantil de México Federico Gómez Unidad de Investigación en Enfermedades Oncológicas ]]></institution>
<addr-line><![CDATA[ Mexico City]]></addr-line>
<country>Mexico</country>
</aff>
<aff id="A02">
<institution><![CDATA[,Icahn School of Medicine at Mount Sinai Icahn Medical Institute Building Department of Pharmacological Sciences]]></institution>
<addr-line><![CDATA[New York NY]]></addr-line>
<country>USA</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2016</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2016</year>
</pub-date>
<volume>73</volume>
<numero>6</numero>
<fpage>424</fpage>
<lpage>431</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1665-11462016000600424&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1665-11462016000600424&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1665-11462016000600424&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract: The efficiency and the propensity of a drug to be bound to its target protein have been inseparable concepts for decades now. The correlation between the pharmacological activity and the binding affinity has been the first rule to design and optimize a new drug rationally. However, this argument does not prove to be infallible when the results of in vivo assays have to be confronted. Only recently, we understand that other magnitudes as the kinetic rates of binding and unbinding, or the mean residence time of the complex drug-protein, are equally relevant to draw a more accurate model of the mechanism of action of a drug. It is in this scenario where new computational techniques to simulate the all-atom dynamics of the biomolecular system find its valuable place on the challenge of designing new molecules for more effective and less toxic therapies.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen: La eficiencia de un fármaco se ha relacionado habitualmente con su constante de afinidad, magnitud que puede ser medida experimentalmente in vitro y que cuantifica la propensión mostrada por la molécula ligando para interaccionar con su proteína diana. Este modo de entender el mecanismo de acción ha guiado durante años el desarrollo de nuevas moléculas con potencial farmacológico. Sin embargo, dicho modelo o criterio no es infalible cuando se confronta con los resultados de ensayos in vivo. Otras magnitudes, como las constantes cinéticas de asociación o disociación o el tiempo de residencia del ligando acoplado a su proteína diana, demuestran ser igualmente necesarias para comprender y predecir la capacidad farmacológica del compuesto químico. En este nuevo escenario, con ayuda de las técnicas computacionales de simulación molecular, la correcta caracterización del proceso dinámico de unión y desunión del ligando y receptor resulta imprescindible para poder diseñar racionalmente nuevas moléculas que permitan terapias más eficaces y menos tóxicas.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Computer-Aided Drug Design]]></kwd>
<kwd lng="en"><![CDATA[Molecular Dynamics Simulation]]></kwd>
<kwd lng="en"><![CDATA[Binding kinetics]]></kwd>
<kwd lng="en"><![CDATA[Drug-target residence time]]></kwd>
<kwd lng="es"><![CDATA[Diseño de fármacos asistido por ordenador]]></kwd>
<kwd lng="es"><![CDATA[Dinámica de simulación molecular]]></kwd>
<kwd lng="es"><![CDATA[Cinética de unión]]></kwd>
<kwd lng="es"><![CDATA[Tiempo de residencia fármaco-diana]]></kwd>
</kwd-group>
</article-meta>
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