<?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>S2224-54212021000200198</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Homology modelling and in silico Structural characterization of lanosterol 14&#945;-demethylase from Cryptococcus neoformans var. Grubii]]></article-title>
<article-title xml:lang="es"><![CDATA[Modelación por homología y caracterización estructural in silico de la enzima lanosterol 14&#945;-demetilasa de Cryptococcus neoformans var. Grubii]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Lavadié-González]]></surname>
<given-names><![CDATA[Carlos E.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Serrat-Díaz]]></surname>
<given-names><![CDATA[Manuel de J.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Azcanio-Fuentes]]></surname>
<given-names><![CDATA[Lisandra]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad de Oriente Natural and Exact Sciences Faculty Department of Chemistry]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Cuba</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Universidad de Oriente Natural and Exact Sciences Faculty Center for Studies on Industrial Biotechnology (CEBI)]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Cuba</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,UB Songo la Maya Enterprise Group for the Food Industry (GEIA) ]]></institution>
<addr-line><![CDATA[Santiago de Cuba ]]></addr-line>
<country>Cuba</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>08</month>
<year>2021</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>08</month>
<year>2021</year>
</pub-date>
<volume>33</volume>
<numero>2</numero>
<fpage>198</fpage>
<lpage>226</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_arttext&amp;pid=S2224-54212021000200198&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_abstract&amp;pid=S2224-54212021000200198&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_pdf&amp;pid=S2224-54212021000200198&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[ABSTRACT Cryptococcal meningitis mostly affect immunocompromised patients, whose pathogens have developed drug resistance mechanisms. Modern biotechnology has laid hands on theoretical-computational methods, since fight against these pathogens involves structural characterization of pharmacological targets. A refined homology model was built for enzyme CYP51 from Cryptococcus neoformans. Quality assessment confirmed model reliability: stereochemical analysis yielded 97,46 % of residues located in allowed regions of Ramachandran Plots; ProSA analysis placed the model within expected interval in Z-score scatter plot (Z-score = -8,34); distribution of 3D-1D correlation left 84,83 % of residues with average score &#8805; 0,2. Two access tunnels towards active site were described, as well as heme cofactor inside catalytic pocket, whose interactions with surrounding residues points to a pronounced hydrophobicity of that region. Evolutionary analysis showed high conservation in residues forming the catalytic site. Computational site-directed generation of three reported point mutations allowed to gain an insight into azole-resistance mechanisms in the species.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[RESUMEN La meningoencefalitis criptocócica afecta principalmente a pacientes inmunodeprimidos; sus patógenos han desarrollado mecanismos de resistencia a fármacos. La biotecnología moderna combate estos patógenos, empleando métodos teórico-computacionales para la caracterización estructural de dianas farmacológicas. Se obtuvo un modelo por homología refinado, de buena calidad, para la CYP51 de Cryptococcus neoformans; el diagrama de Ramachandran mostró al 97.46% de los residuos en regiones permitidas; ProSA ubicó al modelo en el intervalo esperado del Z-score (Z-score = -8,34); en la distribución de la correlación 3D-1D, 84,83 % de los residuos alcanzan puntuaje promedio &#8805; 0,2. Se describieron dos túneles conducentes al sitio activo; las interacciones del cofactor hemo con residuos circundantes, en el bolsillo catalítico, indican una pronunciada hidrofobicidad de esa región. El análisis evolutivo mostró alta conservación en residuos conformantes del sitio catalítico. La generación computacional de tres sustituciones aminoacídicas reportadas permitió profundizar en los mecanismos de resistencia a azoles en la especie.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[homology modelling]]></kwd>
<kwd lng="en"><![CDATA[Cryptococcus neoformans]]></kwd>
<kwd lng="en"><![CDATA[CYP51]]></kwd>
<kwd lng="en"><![CDATA[heme group]]></kwd>
<kwd lng="es"><![CDATA[modelación por homología]]></kwd>
<kwd lng="es"><![CDATA[Cryptococcus neoformans]]></kwd>
<kwd lng="es"><![CDATA[CYP51]]></kwd>
<kwd lng="es"><![CDATA[grupo hemo]]></kwd>
</kwd-group>
</article-meta>
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