In vitro antimicrobial, physicochemical, pharmacokinetics and molecular docking studies of benzoyl uridine esters against SARS-CoV-2 main protease.
Identifieur interne : 000699 ( Main/Corpus ); précédent : 000698; suivant : 000700In vitro antimicrobial, physicochemical, pharmacokinetics and molecular docking studies of benzoyl uridine esters against SARS-CoV-2 main protease.
Auteurs : Mohammed Mahbubul Matin ; Monir Uzzaman ; Shagir Ahammad Chowdhury ; Md Mosharef Hossain BhuiyanSource :
- Journal of biomolecular structure & dynamics [ 1538-0254 ] ; 2020.
Abstract
Different esters were found potential against microorganisms, and could be a better choice to solve the multidrug resistant (MDR) pathogenic global issue due to their improved biological and pharmacokinetic properties. In this view, several 4-t-butylbenzoyl uridine esters 4-15 with different aliphatic and aromatic groups were synthesized for antimicrobial, physicochemical and biological studies. In vitro antimicrobial tests against nine bacteria and three fungi along with prediction of activity spectra for substances (PASS) indicated promising antifungal functionality of these uridine esters compared to the antibacterial activities. In support of this observation their cytotoxicity and molecular docking studies have been performed against lanosterol 14α-demethylase (CYP51A1) and Aspergillus flavus (1R51). Significant binding affinities were observed against SARS-CoV-2 main protease (7BQY) considering hydroxychloroquine (HCQ) as standard. ADMET predictions were investigated to evaluate their absorption, metabolism and toxic properties. Most of the uridine esters showed better results than that of the HCQ. Overall, the present study might be useful for the development of uridine-based novel MDR antimicrobial and COVID-19 drugs.
DOI: 10.1080/07391102.2020.1850358
PubMed: 33297848
PubMed Central: PMC7738211
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en"><i>In vitro</i> antimicrobial, physicochemical, pharmacokinetics and molecular docking studies of benzoyl uridine esters against SARS-CoV-2 main protease.</title><author><name sortKey="Matin, Mohammed Mahbubul" sort="Matin, Mohammed Mahbubul" uniqKey="Matin M" first="Mohammed Mahbubul" last="Matin">Mohammed Mahbubul Matin</name><affiliation><nlm:affiliation>Bioorganic and Medicinal Chemistry Laboratory, Department of Chemistry, Faculty of Science, University of Chittagong, Chattogram, Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Uzzaman, Monir" sort="Uzzaman, Monir" uniqKey="Uzzaman M" first="Monir" last="Uzzaman">Monir Uzzaman</name><affiliation><nlm:affiliation>Bioorganic and Medicinal Chemistry Laboratory, Department of Chemistry, Faculty of Science, University of Chittagong, Chattogram, Bangladesh.</nlm:affiliation></affiliation><affiliation><nlm:affiliation>Faculty of Engineering, Department of Applied Chemistry and Biochemical Engineering, Shizuoka University, Hamamatsu, Japan.</nlm:affiliation></affiliation></author><author><name sortKey="Chowdhury, Shagir Ahammad" sort="Chowdhury, Shagir Ahammad" uniqKey="Chowdhury S" first="Shagir Ahammad" last="Chowdhury">Shagir Ahammad Chowdhury</name><affiliation><nlm:affiliation>Bioorganic and Medicinal Chemistry Laboratory, Department of Chemistry, Faculty of Science, University of Chittagong, Chattogram, Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Bhuiyan, Md Mosharef Hossain" sort="Bhuiyan, Md Mosharef Hossain" uniqKey="Bhuiyan M" first="Md Mosharef Hossain" last="Bhuiyan">Md Mosharef Hossain Bhuiyan</name><affiliation><nlm:affiliation>Bioorganic and Medicinal Chemistry Laboratory, Department of Chemistry, Faculty of Science, University of Chittagong, Chattogram, Bangladesh.</nlm:affiliation></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2020">2020</date><idno type="RBID">pubmed:33297848</idno><idno type="pmid">33297848</idno><idno type="doi">10.1080/07391102.2020.1850358</idno><idno type="pmc">PMC7738211</idno><idno type="wicri:Area/Main/Corpus">000699</idno><idno type="wicri:explorRef" wicri:stream="Main" wicri:step="Corpus" wicri:corpus="PubMed">000699</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en"><i>In vitro</i> antimicrobial, physicochemical, pharmacokinetics and molecular docking studies of benzoyl uridine esters against SARS-CoV-2 main protease.</title><author><name sortKey="Matin, Mohammed Mahbubul" sort="Matin, Mohammed Mahbubul" uniqKey="Matin M" first="Mohammed Mahbubul" last="Matin">Mohammed Mahbubul Matin</name><affiliation><nlm:affiliation>Bioorganic and Medicinal Chemistry Laboratory, Department of Chemistry, Faculty of Science, University of Chittagong, Chattogram, Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Uzzaman, Monir" sort="Uzzaman, Monir" uniqKey="Uzzaman M" first="Monir" last="Uzzaman">Monir Uzzaman</name><affiliation><nlm:affiliation>Bioorganic and Medicinal Chemistry Laboratory, Department of Chemistry, Faculty of Science, University of Chittagong, Chattogram, Bangladesh.</nlm:affiliation></affiliation><affiliation><nlm:affiliation>Faculty of Engineering, Department of Applied Chemistry and Biochemical Engineering, Shizuoka University, Hamamatsu, Japan.</nlm:affiliation></affiliation></author><author><name sortKey="Chowdhury, Shagir Ahammad" sort="Chowdhury, Shagir Ahammad" uniqKey="Chowdhury S" first="Shagir Ahammad" last="Chowdhury">Shagir Ahammad Chowdhury</name><affiliation><nlm:affiliation>Bioorganic and Medicinal Chemistry Laboratory, Department of Chemistry, Faculty of Science, University of Chittagong, Chattogram, Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Bhuiyan, Md Mosharef Hossain" sort="Bhuiyan, Md Mosharef Hossain" uniqKey="Bhuiyan M" first="Md Mosharef Hossain" last="Bhuiyan">Md Mosharef Hossain Bhuiyan</name><affiliation><nlm:affiliation>Bioorganic and Medicinal Chemistry Laboratory, Department of Chemistry, Faculty of Science, University of Chittagong, Chattogram, Bangladesh.</nlm:affiliation></affiliation></author></analytic><series><title level="j">Journal of biomolecular structure & dynamics</title><idno type="eISSN">1538-0254</idno><imprint><date when="2020" type="published">2020</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Different esters were found potential against microorganisms, and could be a better choice to solve the multidrug resistant (MDR) pathogenic global issue due to their improved biological and pharmacokinetic properties. In this view, several 4-<i>t</i>-butylbenzoyl uridine esters <b>4-15</b> with different aliphatic and aromatic groups were synthesized for antimicrobial, physicochemical and biological studies. <i>In vitro</i> antimicrobial tests against nine bacteria and three fungi along with prediction of activity spectra for substances (PASS) indicated promising antifungal functionality of these uridine esters compared to the antibacterial activities. In support of this observation their cytotoxicity and molecular docking studies have been performed against lanosterol 14α-demethylase (CYP51A1) and <i>Aspergillus flavus</i> (1R51). Significant binding affinities were observed against SARS-CoV-2 main protease (7BQY) considering hydroxychloroquine (HCQ) as standard. ADMET predictions were investigated to evaluate their absorption, metabolism and toxic properties. Most of the uridine esters showed better results than that of the HCQ. Overall, the present study might be useful for the development of uridine-based novel MDR antimicrobial and COVID-19 drugs.</div></front></TEI><pubmed><MedlineCitation Status="Publisher" Owner="NLM"><PMID Version="1">33297848</PMID><DateRevised><Year>2021</Year><Month>05</Month><Day>07</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1538-0254</ISSN><JournalIssue CitedMedium="Internet"><PubDate><Year>2020</Year><Month>Dec</Month><Day>10</Day></PubDate></JournalIssue><Title>Journal of biomolecular structure & dynamics</Title><ISOAbbreviation>J Biomol Struct Dyn</ISOAbbreviation></Journal><ArticleTitle><i>In vitro</i> antimicrobial, physicochemical, pharmacokinetics and molecular docking studies of benzoyl uridine esters against SARS-CoV-2 main protease.</ArticleTitle><Pagination><MedlinePgn>1-13</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1080/07391102.2020.1850358</ELocationID><Abstract><AbstractText>Different esters were found potential against microorganisms, and could be a better choice to solve the multidrug resistant (MDR) pathogenic global issue due to their improved biological and pharmacokinetic properties. In this view, several 4-<i>t</i>-butylbenzoyl uridine esters <b>4-15</b> with different aliphatic and aromatic groups were synthesized for antimicrobial, physicochemical and biological studies. <i>In vitro</i> antimicrobial tests against nine bacteria and three fungi along with prediction of activity spectra for substances (PASS) indicated promising antifungal functionality of these uridine esters compared to the antibacterial activities. In support of this observation their cytotoxicity and molecular docking studies have been performed against lanosterol 14α-demethylase (CYP51A1) and <i>Aspergillus flavus</i> (1R51). Significant binding affinities were observed against SARS-CoV-2 main protease (7BQY) considering hydroxychloroquine (HCQ) as standard. ADMET predictions were investigated to evaluate their absorption, metabolism and toxic properties. Most of the uridine esters showed better results than that of the HCQ. Overall, the present study might be useful for the development of uridine-based novel MDR antimicrobial and COVID-19 drugs.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Matin</LastName><ForeName>Mohammed Mahbubul</ForeName><Initials>MM</Initials><Identifier Source="ORCID">https://orcid.org/0000-0003-4965-2280</Identifier><AffiliationInfo><Affiliation>Bioorganic and Medicinal Chemistry Laboratory, Department of Chemistry, Faculty of Science, University of Chittagong, Chattogram, Bangladesh.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Uzzaman</LastName><ForeName>Monir</ForeName><Initials>M</Initials><Identifier Source="ORCID">https://orcid.org/0000-0002-6887-9344</Identifier><AffiliationInfo><Affiliation>Bioorganic and Medicinal Chemistry Laboratory, Department of Chemistry, Faculty of Science, University of Chittagong, Chattogram, Bangladesh.</Affiliation></AffiliationInfo><AffiliationInfo><Affiliation>Faculty of Engineering, Department of Applied Chemistry and Biochemical Engineering, Shizuoka University, Hamamatsu, Japan.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Chowdhury</LastName><ForeName>Shagir Ahammad</ForeName><Initials>SA</Initials><AffiliationInfo><Affiliation>Bioorganic and Medicinal Chemistry Laboratory, Department of Chemistry, Faculty of Science, University of Chittagong, Chattogram, Bangladesh.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Bhuiyan</LastName><ForeName>Md Mosharef Hossain</ForeName><Initials>MMH</Initials><AffiliationInfo><Affiliation>Bioorganic and Medicinal Chemistry Laboratory, Department of Chemistry, Faculty of Science, University of Chittagong, Chattogram, Bangladesh.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2020</Year><Month>12</Month><Day>10</Day></ArticleDate></Article><MedlineJournalInfo><Country>England</Country><MedlineTA>J Biomol Struct Dyn</MedlineTA><NlmUniqueID>8404176</NlmUniqueID><ISSNLinking>0739-1102</ISSNLinking></MedlineJournalInfo><CitationSubset>IM</CitationSubset><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">PASS and ADMET predications</Keyword><Keyword MajorTopicYN="N">SARS-CoV-2 main protease</Keyword><Keyword MajorTopicYN="N">Uridine esters</Keyword><Keyword MajorTopicYN="N">antimicrobial activities</Keyword><Keyword MajorTopicYN="N">density functional theory</Keyword><Keyword MajorTopicYN="N">thermodynamic and orbital properties</Keyword></KeywordList></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="entrez"><Year>2020</Year><Month>12</Month><Day>10</Day><Hour>5</Hour><Minute>34</Minute></PubMedPubDate><PubMedPubDate 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