<?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>2176-6223</journal-id>
<journal-title><![CDATA[Revista Pan-Amazônica de Saúde]]></journal-title>
<abbrev-journal-title><![CDATA[Rev Pan-Amaz Saude]]></abbrev-journal-title>
<issn>2176-6223</issn>
<publisher>
<publisher-name><![CDATA[Instituto Evandro Chagas. Secretaria de Vigilância em Saúde e Ambiente. Ministério da Saúde]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S2176-62232025000110113</article-id>
<article-id pub-id-type="doi">10.5123/s2176-6223202501835</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Prediction of pharmacological properties of emetine and cephaeline]]></article-title>
<article-title xml:lang="pt"><![CDATA[Predição das propriedades farmacológicas da emetina e da cefalina]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Carvalho]]></surname>
<given-names><![CDATA[Carlos Alberto Marques de]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Lameira]]></surname>
<given-names><![CDATA[Christian Neri]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Siqueira]]></surname>
<given-names><![CDATA[Nathalia Nogueira Chamma]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Viana]]></surname>
<given-names><![CDATA[Giselle Maria Rachid]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
<xref ref-type="aff" rid="Aaf"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,State University of Pará Department of Pathology ]]></institution>
<addr-line><![CDATA[Belém Pará]]></addr-line>
<country>Brazil</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Fibra University Center Department of Pharmacognosy Postgraduate Program in Biodiversity and Biotechnology - Bionorte Network, Pará Hub]]></institution>
<addr-line><![CDATA[Belém Pará]]></addr-line>
<country>Brazil</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Evandro Chagas Institute Parasitology Section Malaria Laboratory]]></institution>
<addr-line><![CDATA[Ananindeua Pará]]></addr-line>
<country>Brazil</country>
</aff>
<aff id="Af4">
<institution><![CDATA[,Postgraduate Program in Biodiversity and Biotechnology - Bionorte Network Pará Hub ]]></institution>
<addr-line><![CDATA[ Pará]]></addr-line>
<country>Brazil</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>00</month>
<year>2025</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>00</month>
<year>2025</year>
</pub-date>
<volume>16</volume>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://scielo.iec.gov.br/scielo.php?script=sci_arttext&amp;pid=S2176-62232025000110113&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.iec.gov.br/scielo.php?script=sci_abstract&amp;pid=S2176-62232025000110113&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.iec.gov.br/scielo.php?script=sci_pdf&amp;pid=S2176-62232025000110113&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[ABSTRACT  OBJECTIVE:  To perform a bioinformatics assessment of the physicochemical, pharmacokinetic, and druglikeness properties of the alkaloids emetine and cephaeline from Carapichea ipecacuanha, aiming to predict their potential pharmacological profiles and explore possible mechanisms of antimalarial activity.  MATERIALS AND METHODS: In silico analyses were conducted to evaluate physicochemical, pharmacokinetic, and toxicodynamic parameters based on the chemical structures of emetine and cephaeline, including isotopic and stereochemical specifications. To explore a possible mechanism of antimalarial activity, a prediction algorithm for major human macromolecular targets was applied, screening more than three thousand proteins through domain homology using programs from the Swiss Institute of Bioinformatics.  RESULTS:  Both alkaloids exhibited favorable druglike physicochemical and pharmacokinetic properties, such as high predicted gastrointestinal absorption and the ability to cross the blood-brain barrier. However, both compounds appeared to act as substrates for P-glycoprotein, an efflux transporter that limits central nervous system access. Neither alkaloid showed inhibitory potential against major cytochrome P450 isoenzymes. Target prediction indicated significant interaction probabilities with class A (rhodopsin-like) G protein-coupled receptors - particularly &#945;1A- and &#945;2A-adrenergic receptors - as well as enzymes such as putative RBBP9 hydrolase and voltage-gated ion channels.  CONCLUSION:  The in silico analyses suggest that emetine and cephaeline possess promising druglike profiles, supporting further experimental studies to validate their antimalarial and other pharmacological activities.]]></p></abstract>
<abstract abstract-type="short" xml:lang="pt"><p><![CDATA[RESUMO  OBJETIVO:  Realizar uma avaliação bioinformática das propriedades físico-químicas, farmacocinéticas e de semelhança com fármacos dos alcaloides emetina e cefalina, extraídos de Carapichea ipecacuanha, com o objetivo de prever seus potenciais perfis farmacológicos e explorar possíveis mecanismos de atividade antimalárica.  MATERIAIS E MÉTODOS:  Foram conduzidas análises in silico para avaliar parâmetros físico-químicos, farmacocinéticos e toxicodinâmicos com base nas estruturas químicas da emetina e da cefalina, incluindo especificações isotópicas e estereoquímicas. Para investigar um possível mecanismo de atividade antimalárica, um algoritmo de predição de principais alvos macromoleculares humanos foi aplicado, examinando mais de três mil proteínas por homologia de domínios, utilizando programas do Swiss Institute of Bioinformatics.  RESULTADOS:  Ambos os alcaloides apresentaram propriedades físico-químicas e farmacocinéticas favoráveis, como alta absorção gastrointestinal prevista e capacidade de atravessar a barreira hematoencefálica. No entanto, ambos também pareceram atuar como substratos da P-glicoproteína, transportador de efluxo que limita o acesso ao sistema nervoso central. Nenhum dos compostos demonstrou potencial inibitório sobre as principais isoenzimas do citocromo P450. A predição de alvos indicou probabilidades significativas de interação com receptores acoplados à proteína G da classe A (semelhantes à rodopsina) - particularmente os receptores adrenérgicos &#945;1A e &#945;2A -, além de enzimas como a putativa hidrolase RBBP9 e canais iônicos dependentes de voltagem.  CONCLUSÃO:  As análises in silico indicam que a emetina e a cefalina possuem perfis promissores de fármacos, sustentando futuros estudos experimentais para validar suas atividades antimaláricas e outras propriedades farmacológicas.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Carapichea ipecacuanha]]></kwd>
<kwd lng="en"><![CDATA[Emetine]]></kwd>
<kwd lng="en"><![CDATA[Cephaeline]]></kwd>
<kwd lng="en"><![CDATA[In silico Simulation]]></kwd>
<kwd lng="en"><![CDATA[Pharmacological and Toxicological Processes]]></kwd>
<kwd lng="pt"><![CDATA[Carapichea ipecacuanha]]></kwd>
<kwd lng="pt"><![CDATA[Emetina]]></kwd>
<kwd lng="pt"><![CDATA[Cefalina]]></kwd>
<kwd lng="pt"><![CDATA[Simulação In silico]]></kwd>
<kwd lng="pt"><![CDATA[Processos Farmacológicos e Toxicológicosa]]></kwd>
</kwd-group>
</article-meta>
</front><back>
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