<?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>2448-5691</journal-id>
<journal-title><![CDATA[Mundo nano. Revista interdisciplinaria en nanociencias y nanotecnología]]></journal-title>
<abbrev-journal-title><![CDATA[Mundo nano]]></abbrev-journal-title>
<issn>2448-5691</issn>
<publisher>
<publisher-name><![CDATA[Universidad Nacional Autónoma de México, Instituto de Ciencias Aplicadas y Tecnología]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S2448-56912022000200205</article-id>
<article-id pub-id-type="doi">10.22201/ceiich.24485691e.2022.29.69725</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Computational nanochemistry study of the alisporivir and cyclosporin antimicrobial peptides through conceptual DFT-based computational peptidology and pharmacokinetics]]></article-title>
<article-title xml:lang="es"><![CDATA[Estudio mediante nanoquímica computacional de los péptidos alisporivir y ciclosporina a través de peptidología computacional basada en DFT conceptual y farmacocinética]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Flores-Holguín]]></surname>
<given-names><![CDATA[Norma]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Frau]]></surname>
<given-names><![CDATA[Juan]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Glossman-Mitnik]]></surname>
<given-names><![CDATA[Daniel]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Centro de Investigación en Materiales Avanzados Departamento de Medio Ambiente y Energía Laboratorio Virtual NANOCOSMOS]]></institution>
<addr-line><![CDATA[Chihuahua Chih.]]></addr-line>
<country>Mexico</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Universitat de les Illes Balears Facultat de Ciènces Departament de Química]]></institution>
<addr-line><![CDATA[Palma de Mallorca ]]></addr-line>
<country>Spain</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2022</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2022</year>
</pub-date>
<volume>15</volume>
<numero>29</numero>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S2448-56912022000200205&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S2448-56912022000200205&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S2448-56912022000200205&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract: This paper reports the results of a computational nanochemistry study of the chemical reactivities and bioactivity properties of two antimicrobial peptides using a CDFT-based computational peptidology (CDFT-CP) methodology, which is derived from the combination of the chemical reactivity descriptors derived from conceptual density functional theory (CDFT) and some cheminformatics tools useful in the design of therapeutic drugs. This is complemented by an examination of the bioactivity and pharmacokinetics indices of the peptides in relation to the ADMET (absorption, distribution, metabolism, excretion, and toxicity) features. These findings provide further evidence of the superiority of the MN12SX density functional in fulfilling the Janak and ionization energy theorems using an earlier proposed KID methodology for validation. This has proven to be beneficial in accurately predicting CDFT indices, which is of help in the understanding of the chemical reactivity. The computational pharmacokinetics study revealed the potential ability of both cyclopeptides as therapeutic drugs through the interaction with different target receptors. The ADMET indices confirmed this assertion through the absence of toxicity and good absorption and distribution properties.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen: Este artículo reporta los resultados de un estudio de nanoquímica computacional de las reactividades químicas y propiedades de bioactividad de dos péptidos antimicrobianos usando la metodología de peptidología computacional basada en DFT conceptual (CDFT-CP, por sus siglas en inglés), la cual se ha obtenido mediante la combinación de los descriptores de reactividad química derivados de la teoría DFT conceptual (CDFT) y algunas herramientas quimioinformáticas de utilidad en el diseño de drogas terapéuticas. Esto ha sido complementado mediante un examen de los índices de bioactividad y farmacocinéticos de los péptidos en relación con sus características ADMET (absorción, distribución, metabolismo, excreción y toxicidad). Estos resultados constituyen una evidencia adicional de la superioridad del funcional de la densidad MN12SX en el cumplimiento de los teoremas de Janak y de la energía de ionización considerando la metodología KID propuesta anteriormente como validación. Este procedimiento se ha probado como benéfico en la predicción certera de los índices CFDT, lo cual es de gran ayuda en la interpretación de la reactividad química. El estudio de farmacocinética computacional ha revelado la capacidad potencial de ambos ciclopéptidos como drogas terapéuticas a través de la interacción con diferentes receptores. Los índices ADMET confirmaron este hecho a través de la ausencia de toxicidad y las buenas propiedades de absorción y distribución.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[alisporivir]]></kwd>
<kwd lng="en"><![CDATA[cyclosporin A]]></kwd>
<kwd lng="en"><![CDATA[chemical reactivity theory]]></kwd>
<kwd lng="en"><![CDATA[conceptual DFT]]></kwd>
<kwd lng="en"><![CDATA[global and local reactivity descriptors]]></kwd>
<kwd lng="en"><![CDATA[pKa]]></kwd>
<kwd lng="en"><![CDATA[bioavailability]]></kwd>
<kwd lng="en"><![CDATA[bioactivity scores]]></kwd>
<kwd lng="en"><![CDATA[ADMET]]></kwd>
<kwd lng="es"><![CDATA[alisporivir]]></kwd>
<kwd lng="es"><![CDATA[ciclosporina A]]></kwd>
<kwd lng="es"><![CDATA[teoría de la reactividad química]]></kwd>
<kwd lng="es"><![CDATA[DFT conceptual]]></kwd>
<kwd lng="es"><![CDATA[descriptores de reactividad globales y locales]]></kwd>
<kwd lng="es"><![CDATA[pKa]]></kwd>
<kwd lng="es"><![CDATA[biodisponibiidad]]></kwd>
<kwd lng="es"><![CDATA[puntaje de bioactividad]]></kwd>
<kwd lng="es"><![CDATA[ADMET]]></kwd>
</kwd-group>
</article-meta>
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