<?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>S1870-249X2021000200256</article-id>
<article-id pub-id-type="doi">10.29356/jmcs.v65i1.1464</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Synthesis, Characterization, and Molecular Docking Against a Receptor Protein FimH of Escherichia coli (4XO8) of Thymidine Derivatives]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Alam]]></surname>
<given-names><![CDATA[Asraful]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Hosen]]></surname>
<given-names><![CDATA[Mohammed Anowar]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Hosen]]></surname>
<given-names><![CDATA[Anowar]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Fujii]]></surname>
<given-names><![CDATA[Yuki]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Ozeki]]></surname>
<given-names><![CDATA[Yasuhiro]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Abe Kawsar]]></surname>
<given-names><![CDATA[Sarkar Mohammad]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,University of Chittagong Faculty of Science Department of Chemistry]]></institution>
<addr-line><![CDATA[ Chittagong]]></addr-line>
<country>Bangladesh</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,University of Dhaka Centre for Advanced Research in Sciences ]]></institution>
<addr-line><![CDATA[ Dhaka]]></addr-line>
<country>Bangladesh</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Nagasaki International University Graduate School of Pharmaceutical Sciences Laboratory of Functional Morphology]]></institution>
<addr-line><![CDATA[Sasebo Nagasaki]]></addr-line>
<country>Japan</country>
</aff>
<aff id="Af4">
<institution><![CDATA[,Yokohama City University Graduate School of NanoBiosciences Department of Life and Environmental System Science]]></institution>
<addr-line><![CDATA[ Yokohama]]></addr-line>
<country>Japan</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>06</month>
<year>2021</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>06</month>
<year>2021</year>
</pub-date>
<volume>65</volume>
<numero>2</numero>
<fpage>256</fpage>
<lpage>276</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2021000200256&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2021000200256&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2021000200256&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract Thymidine is known as a progenitor of nucleosides that have significant biological activity. The widening importance of nucleoside derivatives as unrivaled potential antimicrobial and therapeutic agents has attracted contemplation to the synthesis of thymidine derivatives. In the present study, thymidine was treated with various acyl halides to produce 5&#697;-O-acyl thymidine derivatives by direct acylation method with an excellent yield. To obtain newer products for antimicrobial assessment studies, the 5&#697;-O-thymidine derivatives were further modified into three series of 3&#697;-O-acyl thymidine derivatives containing a wide variety of functionalities in a single molecular framework. The chemical structures of the newly synthesized compounds were elucidated by analyzing their physicochemical, elemental, and spectroscopic data. Additionally, the X-ray powder diffraction (XRD) of these acylated products was studied. For the computational investigation, we have selected eight synthesized thymidine derivatives, which have notable antibacterial activity, and performed molecular docking against bacterial lectin protein FimH of Escherichia coli (4XO8) to suggest a potent inhibitor against bacterial function. Molecular docking was performed using AutoDock Vina to calculate the binding affinities and interactions between the antibacterials and the FimH E. coli (4XO8). It was found that the selected thymidine derivatives have strongly interacted mainly with Tyr48, Tyr137, Asp140, Arg98, Gln133, Phe1, Asn23, Asn135, Lys76, Asp47, Ile13, and Ile52 residues. In silico pharmacokinetic properties were also predicted to search their absorption, metabolism, excretion, and toxicity. This computational examination showed that these thymidine derivatives might be used as potential inhibitors against the promising antibacterial activity for future studies.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen Se prepararon varios derivados 5&#697;-O-acil timidínicos por acilación directa con rendimientos excelentes que fueron transformados en tres series de derivados 3&#697;-O-acil timidínicos con una amplia variedad de funcionalidades. Estos compuestos fueron la base de un estudio de docking dirigido a la lectina bacteriana FimH de Escherichia coli (4XO8) con la finalidad de proponer un inhibidor contra esta función bacteriana.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Thymidine]]></kwd>
<kwd lng="en"><![CDATA[synthesis]]></kwd>
<kwd lng="en"><![CDATA[Escherichia coli]]></kwd>
<kwd lng="en"><![CDATA[molecular docking]]></kwd>
<kwd lng="en"><![CDATA[DFT]]></kwd>
<kwd lng="en"><![CDATA[inhibitor]]></kwd>
<kwd lng="en"><![CDATA[lectin protein (FimH)]]></kwd>
<kwd lng="es"><![CDATA[Acilación de Timidina]]></kwd>
<kwd lng="es"><![CDATA[Docking]]></kwd>
<kwd lng="es"><![CDATA[lectina bacteriana (FimH)]]></kwd>
<kwd lng="es"><![CDATA[inhibidor]]></kwd>
<kwd lng="es"><![CDATA[DFT]]></kwd>
</kwd-group>
</article-meta>
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