<?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>2224-5421</journal-id>
<journal-title><![CDATA[Revista Cubana de Química]]></journal-title>
<abbrev-journal-title><![CDATA[Rev Cub Quim]]></abbrev-journal-title>
<issn>2224-5421</issn>
<publisher>
<publisher-name><![CDATA[Ediciones UO, Universidad de Oriente]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S2224-54212022000100159</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Acoplamiento molecular de la interacción de imidazoles 4,5-fenil y 4,5-furilsustituidos con enzimas Cyp51 de T. Cruzi, T. Brucei y L. Infantum]]></article-title>
<article-title xml:lang="en"><![CDATA[Molecular docking of the interaction of 4,5- phenyl and 4,5- furyl imidazoles with T. Cruci, T. Brucei and L. Infantum Cyp51 enzymes]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Castro-Piñol]]></surname>
<given-names><![CDATA[Mariana]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[García-López]]></surname>
<given-names><![CDATA[América]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Vargas]]></surname>
<given-names><![CDATA[Julio Rojas]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Martínez]]></surname>
<given-names><![CDATA[Jorge Acevedo]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad de Oriente Facultad de Ciencias Naturales y Exactas ]]></institution>
<addr-line><![CDATA[Santiago de Cuba ]]></addr-line>
<country>Cuba</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>04</month>
<year>2022</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>04</month>
<year>2022</year>
</pub-date>
<volume>34</volume>
<numero>1</numero>
<fpage>159</fpage>
<lpage>179</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_arttext&amp;pid=S2224-54212022000100159&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_abstract&amp;pid=S2224-54212022000100159&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_pdf&amp;pid=S2224-54212022000100159&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[RESUMEN Las subespecies Leishmania spp., Trypanosoma cruzi y Trypanosoma brucei son los agentes causantes de la leishmaniasis, la tripanosomiasis americana y la tripanosomiasis africana humana, respectivamente. Estas enfermedades no ocupan a las grandes empresas farmacéuticas, y los fármacos disponibles son ineficientes y tóxicos. Con el objetivo de indagar sobre alternativas farmacológicas se explora mediante un estudio in silico a través de un acoplamiento molecular, la diferencia que puede producirse al sustituir grupos fenilo por furilo en las posiciones 4 y 5 de imidazoles que son potenciales antiprotozoarios contra Leishmania spp., Trypanosoma cruzi y Trypanosoma brucei. En general, los grupos fenilo logran una mayor disminución de la energía libre de unión, lo cual indica una mayor afinidad por las proteínas estudiadas, sin embargo, existen excepciones debido a particularidades geométricas de los sitios activos y a las estructuras de los imidazoles.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[ABSTRACT The subspecies Leishmania spp., Trypanosoma cruzi and Trypanosoma brucei are the causative agents of leishmaniasis, American trypanosomiasis and human African trypanosomiasis respectively. These diseases are not prioritized on the bigger pharmaceutical companies, since they usually affect the poorest countries and the drugs that are available for their treatment are inefficient, old and toxic. In order to find pharmacological alternatives, the following investigation is carried out, which explores in silico study through molecular docking, the difference of using phenyl or furyl groups in positions 4 and 5 of imidazoles as potential antiprotozoa against Leishmania spp. , Trypanosoma cruzi and Trypanosoma brucei. It seems to be a general rule that phenyl groups achieve a greater decrease in free binding energy, which indicates a greater affinity for the proteins studied, however there are exceptions due to geometric particularities of the active sites and the structures of the imidazoles.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[imidazol]]></kwd>
<kwd lng="es"><![CDATA[acoplamiento molecular]]></kwd>
<kwd lng="es"><![CDATA[Trypanosoma cruzi]]></kwd>
<kwd lng="es"><![CDATA[Trypanosoma brucei]]></kwd>
<kwd lng="es"><![CDATA[Leishmania infantum]]></kwd>
<kwd lng="es"><![CDATA[CYP51]]></kwd>
<kwd lng="en"><![CDATA[imidazole]]></kwd>
<kwd lng="en"><![CDATA[molecular docking]]></kwd>
<kwd lng="en"><![CDATA[Trypanosoma cruzi]]></kwd>
<kwd lng="en"><![CDATA[Trypanosoma brucei]]></kwd>
<kwd lng="en"><![CDATA[Leishmania infantum]]></kwd>
<kwd lng="en"><![CDATA[CYP51]]></kwd>
</kwd-group>
</article-meta>
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