<?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>S1870-249X2025000400678</article-id>
<article-id pub-id-type="doi">10.29356/jmcs.v69i4.2175</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[In silico Exploration of Leads from Lichen Derived Salazinic Acid, Sekikaic Acid and Usnic Acid Targeting HER2 in Breast Cancer]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Roney]]></surname>
<given-names><![CDATA[Miah]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
<xref ref-type="aff" rid="Aaf"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Dubey]]></surname>
<given-names><![CDATA[Amit]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Mohd Aluwi]]></surname>
<given-names><![CDATA[Mohd Fadhlizil Fasihi]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
<xref ref-type="aff" rid="Aaf"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universiti Malaysia Pahang Al-Sultan Abdullah Faculty of Industrial Sciences and Technology ]]></institution>
<addr-line><![CDATA[Kuantan Pahang]]></addr-line>
<country>Malaysia</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Universiti Malaysia Pahang Al-Sultan Abdullah Centre for Bio-aromatic Research ]]></institution>
<addr-line><![CDATA[Kuantan Pahang]]></addr-line>
<country>Malaysia</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Saveetha Medical College and Hospitals Center for Global Health Research Saveetha Institute of Medical and Technical Sciences]]></institution>
<addr-line><![CDATA[Chennai Tamil Nadu]]></addr-line>
<country>India</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2025</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2025</year>
</pub-date>
<volume>69</volume>
<numero>4</numero>
<fpage>678</fpage>
<lpage>686</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2025000400678&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2025000400678&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2025000400678&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract. One of the most common cancers that strikes women is breast cancer (BC). Twenty percent of cases of BC are caused by human epidermal growth factor receptor-2 (HER2), which may be a target for the development of BC medicines. Consequently, the main goal was to find a BC inhibitor by using pass prediction and in silico docking techniques. Usnic acid may be used as a potential HER2 inhibitor, according to in silico study results, and compounds with high binding free energies may have significant anti-BC effects, making them promising candidates for further therapeutic development. Usnic acid was shown to have an inhibitory effect against HER2 of -8.9 kcal/mol, which was comparable to the reference substance (co-crystal; -9.7 kcal/mol). Additionally, because the probability active (Pa) value of usnic acid is greater than 0.700, it possesses a broad spectrum of anti-neoplastic properties against BC. The main substance in the present study that can suppress BC has been shown to be usnic acid, an active lichen extract. The present computational findings will be validated in a wet lab using both in vitro and in vivo tests.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen. Uno de los cánceres más comunes que afecta a las mujeres es el cáncer de mama (CM). El veinte por ciento de los casos de BC son causados por el receptor 2 del factor de crecimiento epidérmico humano (HER2), que puede ser un objetivo para el desarrollo de medicamentos contra la BC. En consecuencia, el objetivo principal era encontrar un inhibidor de BC mediante el uso de predicción de pases y técnicas de acoplamiento in silico. El ácido úsnico puede usarse como un posible inhibidor de HER2, según los resultados de un estudio in silico, y los compuestos con altas energías libres de unión pueden tener importantes efectos anti-BC, lo que los convierte en candidatos prometedores para un mayor desarrollo terapéutico. Se demostró que el ácido úsnico tiene un efecto inhibidor contra HER2 de -8.9 kcal/mol, comparable al de la sustancia de referencia (cocristal; -9.7 kcal/mol). Además, debido a que el valor de probabilidad activa (Pa) del ácido úsnico es superior a 0.700, posee un amplio espectro de propiedades antineoplásicas contra BC. Se ha demostrado que la principal sustancia en el presente estudio que puede suprimir la BC es el ácido úsnico, un extracto activo de liquen. Los presentes hallazgos computacionales se validarán en un laboratorio húmedo mediante pruebas tanto in vitro como in vivo.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Breast cancer]]></kwd>
<kwd lng="en"><![CDATA[usnic acid]]></kwd>
<kwd lng="en"><![CDATA[HER2]]></kwd>
<kwd lng="en"><![CDATA[docking]]></kwd>
<kwd lng="en"><![CDATA[PASS prediction]]></kwd>
<kwd lng="es"><![CDATA[Cáncer de mama]]></kwd>
<kwd lng="es"><![CDATA[ácido úsnico;HER2]]></kwd>
<kwd lng="es"><![CDATA[acoplamiento]]></kwd>
<kwd lng="es"><![CDATA[predicción PASS]]></kwd>
</kwd-group>
</article-meta>
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