Studies on the interactions of Ti-containing polyoxometalates (POMs) with SARS-CoV 3CLpro by molecular modeling.
Identifieur interne : 001C77 ( PubMed/Checkpoint ); précédent : 001C76; suivant : 001C78Studies on the interactions of Ti-containing polyoxometalates (POMs) with SARS-CoV 3CLpro by molecular modeling.
Auteurs : Donghua Hu [République populaire de Chine] ; Chen Shao ; Wei Guan ; Zhongmin Su ; Jiazhong SunSource :
- Journal of inorganic biochemistry [ 0162-0134 ] ; 2007.
Descripteurs français
- KwdFr :
- MESH :
English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Cysteine Endopeptidases, Titanium, Viral Proteins.
- Models, Molecular.
Abstract
Ti-containing alpha-Keggin polyoxometalates (POMs) have been proved with properties of both anti-tumor and anti-HIV (human immunodeficiency virus). The potential anti-SARS (severe acute respiratory syndrome) activity of the POMs [alpha-PTi(2)W(10)O(40)](7-) isomers was investigated in this paper by molecular modeling method. The SARS 3c like protease, namely the SARS 3CL(pro) is the key function protease for virus replication as well as transcription and thus can be taken as one of the key targets for anti-SARS drug design. Affinity/Insight II was used to explore possible binding locations for POMs/3CL(pro) interaction. Charges in the POMs were obtained from density-functional theory (DFT) method. The results show that POMs bind with 3CL(pro) in the active site region with high affinity; POMs are more prone to bind with 3CL(pro) than with some organic compounds; for the POMs/3CL(pro)complex, the OTi(2) in POMs is the vital element for electrostatic interaction, and the electrostatic binding energy is strong enough to keep the complex stable.
DOI: 10.1016/j.jinorgbio.2006.08.013
PubMed: 17049610
Affiliations:
Links toward previous steps (curation, corpus...)
Links to Exploration step
pubmed:17049610Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Studies on the interactions of Ti-containing polyoxometalates (POMs) with SARS-CoV 3CLpro by molecular modeling.</title>
<author><name sortKey="Hu, Donghua" sort="Hu, Donghua" uniqKey="Hu D" first="Donghua" last="Hu">Donghua Hu</name>
<affiliation wicri:level="1"><nlm:affiliation>Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China.</nlm:affiliation>
<country xml:lang="fr">République populaire de Chine</country>
<wicri:regionArea>Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024</wicri:regionArea>
<placeName><settlement type="city">Changchun</settlement>
<region type="province">Jilin</region>
<region type="groupement">Dongbei</region>
</placeName>
</affiliation>
</author>
<author><name sortKey="Shao, Chen" sort="Shao, Chen" uniqKey="Shao C" first="Chen" last="Shao">Chen Shao</name>
</author>
<author><name sortKey="Guan, Wei" sort="Guan, Wei" uniqKey="Guan W" first="Wei" last="Guan">Wei Guan</name>
</author>
<author><name sortKey="Su, Zhongmin" sort="Su, Zhongmin" uniqKey="Su Z" first="Zhongmin" last="Su">Zhongmin Su</name>
</author>
<author><name sortKey="Sun, Jiazhong" sort="Sun, Jiazhong" uniqKey="Sun J" first="Jiazhong" last="Sun">Jiazhong Sun</name>
</author>
</titleStmt>
<publicationStmt><idno type="wicri:source">PubMed</idno>
<date when="2007">2007</date>
<idno type="RBID">pubmed:17049610</idno>
<idno type="pmid">17049610</idno>
<idno type="doi">10.1016/j.jinorgbio.2006.08.013</idno>
<idno type="wicri:Area/PubMed/Corpus">002014</idno>
<idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Corpus" wicri:corpus="PubMed">002014</idno>
<idno type="wicri:Area/PubMed/Curation">002014</idno>
<idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Curation">002014</idno>
<idno type="wicri:Area/PubMed/Checkpoint">001C77</idno>
<idno type="wicri:explorRef" wicri:stream="Checkpoint" wicri:step="PubMed">001C77</idno>
</publicationStmt>
<sourceDesc><biblStruct><analytic><title xml:lang="en">Studies on the interactions of Ti-containing polyoxometalates (POMs) with SARS-CoV 3CLpro by molecular modeling.</title>
<author><name sortKey="Hu, Donghua" sort="Hu, Donghua" uniqKey="Hu D" first="Donghua" last="Hu">Donghua Hu</name>
<affiliation wicri:level="1"><nlm:affiliation>Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China.</nlm:affiliation>
<country xml:lang="fr">République populaire de Chine</country>
<wicri:regionArea>Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024</wicri:regionArea>
<placeName><settlement type="city">Changchun</settlement>
<region type="province">Jilin</region>
<region type="groupement">Dongbei</region>
</placeName>
</affiliation>
</author>
<author><name sortKey="Shao, Chen" sort="Shao, Chen" uniqKey="Shao C" first="Chen" last="Shao">Chen Shao</name>
</author>
<author><name sortKey="Guan, Wei" sort="Guan, Wei" uniqKey="Guan W" first="Wei" last="Guan">Wei Guan</name>
</author>
<author><name sortKey="Su, Zhongmin" sort="Su, Zhongmin" uniqKey="Su Z" first="Zhongmin" last="Su">Zhongmin Su</name>
</author>
<author><name sortKey="Sun, Jiazhong" sort="Sun, Jiazhong" uniqKey="Sun J" first="Jiazhong" last="Sun">Jiazhong Sun</name>
</author>
</analytic>
<series><title level="j">Journal of inorganic biochemistry</title>
<idno type="ISSN">0162-0134</idno>
<imprint><date when="2007" type="published">2007</date>
</imprint>
</series>
</biblStruct>
</sourceDesc>
</fileDesc>
<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Cysteine Endopeptidases (chemistry)</term>
<term>Models, Molecular</term>
<term>Titanium (chemistry)</term>
<term>Viral Proteins (chemistry)</term>
</keywords>
<keywords scheme="KwdFr" xml:lang="fr"><term>Cysteine endopeptidases ()</term>
<term>Modèles moléculaires</term>
<term>Protéines virales ()</term>
<term>Titane ()</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Cysteine Endopeptidases</term>
<term>Titanium</term>
<term>Viral Proteins</term>
</keywords>
<keywords scheme="MESH" xml:lang="en"><term>Models, Molecular</term>
</keywords>
<keywords scheme="MESH" xml:lang="fr"><term>Cysteine endopeptidases</term>
<term>Modèles moléculaires</term>
<term>Protéines virales</term>
<term>Titane</term>
</keywords>
</textClass>
</profileDesc>
</teiHeader>
<front><div type="abstract" xml:lang="en">Ti-containing alpha-Keggin polyoxometalates (POMs) have been proved with properties of both anti-tumor and anti-HIV (human immunodeficiency virus). The potential anti-SARS (severe acute respiratory syndrome) activity of the POMs [alpha-PTi(2)W(10)O(40)](7-) isomers was investigated in this paper by molecular modeling method. The SARS 3c like protease, namely the SARS 3CL(pro) is the key function protease for virus replication as well as transcription and thus can be taken as one of the key targets for anti-SARS drug design. Affinity/Insight II was used to explore possible binding locations for POMs/3CL(pro) interaction. Charges in the POMs were obtained from density-functional theory (DFT) method. The results show that POMs bind with 3CL(pro) in the active site region with high affinity; POMs are more prone to bind with 3CL(pro) than with some organic compounds; for the POMs/3CL(pro)complex, the OTi(2) in POMs is the vital element for electrostatic interaction, and the electrostatic binding energy is strong enough to keep the complex stable.</div>
</front>
</TEI>
<pubmed><MedlineCitation Status="MEDLINE" Owner="NLM"><PMID Version="1">17049610</PMID>
<DateCompleted><Year>2007</Year>
<Month>04</Month>
<Day>03</Day>
</DateCompleted>
<DateRevised><Year>2020</Year>
<Month>04</Month>
<Day>07</Day>
</DateRevised>
<Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Print">0162-0134</ISSN>
<JournalIssue CitedMedium="Print"><Volume>101</Volume>
<Issue>1</Issue>
<PubDate><Year>2007</Year>
<Month>Jan</Month>
</PubDate>
</JournalIssue>
<Title>Journal of inorganic biochemistry</Title>
<ISOAbbreviation>J. Inorg. Biochem.</ISOAbbreviation>
</Journal>
<ArticleTitle>Studies on the interactions of Ti-containing polyoxometalates (POMs) with SARS-CoV 3CLpro by molecular modeling.</ArticleTitle>
<Pagination><MedlinePgn>89-94</MedlinePgn>
</Pagination>
<Abstract><AbstractText>Ti-containing alpha-Keggin polyoxometalates (POMs) have been proved with properties of both anti-tumor and anti-HIV (human immunodeficiency virus). The potential anti-SARS (severe acute respiratory syndrome) activity of the POMs [alpha-PTi(2)W(10)O(40)](7-) isomers was investigated in this paper by molecular modeling method. The SARS 3c like protease, namely the SARS 3CL(pro) is the key function protease for virus replication as well as transcription and thus can be taken as one of the key targets for anti-SARS drug design. Affinity/Insight II was used to explore possible binding locations for POMs/3CL(pro) interaction. Charges in the POMs were obtained from density-functional theory (DFT) method. The results show that POMs bind with 3CL(pro) in the active site region with high affinity; POMs are more prone to bind with 3CL(pro) than with some organic compounds; for the POMs/3CL(pro)complex, the OTi(2) in POMs is the vital element for electrostatic interaction, and the electrostatic binding energy is strong enough to keep the complex stable.</AbstractText>
</Abstract>
<AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Hu</LastName>
<ForeName>Donghua</ForeName>
<Initials>D</Initials>
<AffiliationInfo><Affiliation>Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Shao</LastName>
<ForeName>Chen</ForeName>
<Initials>C</Initials>
</Author>
<Author ValidYN="Y"><LastName>Guan</LastName>
<ForeName>Wei</ForeName>
<Initials>W</Initials>
</Author>
<Author ValidYN="Y"><LastName>Su</LastName>
<ForeName>Zhongmin</ForeName>
<Initials>Z</Initials>
</Author>
<Author ValidYN="Y"><LastName>Sun</LastName>
<ForeName>Jiazhong</ForeName>
<Initials>J</Initials>
</Author>
</AuthorList>
<Language>eng</Language>
<PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType>
<PublicationType UI="D013485">Research Support, Non-U.S. Gov't</PublicationType>
</PublicationTypeList>
<ArticleDate DateType="Electronic"><Year>2006</Year>
<Month>09</Month>
<Day>05</Day>
</ArticleDate>
</Article>
<MedlineJournalInfo><Country>United States</Country>
<MedlineTA>J Inorg Biochem</MedlineTA>
<NlmUniqueID>7905788</NlmUniqueID>
<ISSNLinking>0162-0134</ISSNLinking>
</MedlineJournalInfo>
<ChemicalList><Chemical><RegistryNumber>0</RegistryNumber>
<NameOfSubstance UI="D014764">Viral Proteins</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>D1JT611TNE</RegistryNumber>
<NameOfSubstance UI="D014025">Titanium</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>EC 3.4.22.-</RegistryNumber>
<NameOfSubstance UI="C099456">3C-like proteinase, Coronavirus</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>EC 3.4.22.-</RegistryNumber>
<NameOfSubstance UI="D003546">Cysteine Endopeptidases</NameOfSubstance>
</Chemical>
</ChemicalList>
<CitationSubset>IM</CitationSubset>
<MeshHeadingList><MeshHeading><DescriptorName UI="D003546" MajorTopicYN="N">Cysteine Endopeptidases</DescriptorName>
<QualifierName UI="Q000737" MajorTopicYN="Y">chemistry</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D008958" MajorTopicYN="Y">Models, Molecular</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D014025" MajorTopicYN="N">Titanium</DescriptorName>
<QualifierName UI="Q000737" MajorTopicYN="Y">chemistry</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D014764" MajorTopicYN="N">Viral Proteins</DescriptorName>
<QualifierName UI="Q000737" MajorTopicYN="Y">chemistry</QualifierName>
</MeshHeading>
</MeshHeadingList>
</MedlineCitation>
<PubmedData><History><PubMedPubDate PubStatus="received"><Year>2005</Year>
<Month>12</Month>
<Day>22</Day>
</PubMedPubDate>
<PubMedPubDate PubStatus="revised"><Year>2006</Year>
<Month>08</Month>
<Day>14</Day>
</PubMedPubDate>
<PubMedPubDate PubStatus="accepted"><Year>2006</Year>
<Month>08</Month>
<Day>17</Day>
</PubMedPubDate>
<PubMedPubDate PubStatus="pubmed"><Year>2006</Year>
<Month>10</Month>
<Day>20</Day>
<Hour>9</Hour>
<Minute>0</Minute>
</PubMedPubDate>
<PubMedPubDate PubStatus="medline"><Year>2007</Year>
<Month>4</Month>
<Day>4</Day>
<Hour>9</Hour>
<Minute>0</Minute>
</PubMedPubDate>
<PubMedPubDate PubStatus="entrez"><Year>2006</Year>
<Month>10</Month>
<Day>20</Day>
<Hour>9</Hour>
<Minute>0</Minute>
</PubMedPubDate>
</History>
<PublicationStatus>ppublish</PublicationStatus>
<ArticleIdList><ArticleId IdType="pubmed">17049610</ArticleId>
<ArticleId IdType="pii">S0162-0134(06)00231-5</ArticleId>
<ArticleId IdType="doi">10.1016/j.jinorgbio.2006.08.013</ArticleId>
<ArticleId IdType="pmc">PMC7112571</ArticleId>
</ArticleIdList>
<ReferenceList><Reference><Citation>Clin Chem. 2004 Jun;50(6):1050-2</Citation>
<ArticleIdList><ArticleId IdType="pubmed">15054079</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>Infect Genet Evol. 2005 Apr;5(3):261-9</Citation>
<ArticleIdList><ArticleId IdType="pubmed">15737918</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>Antiviral Res. 2003 May;58(3):265-71</Citation>
<ArticleIdList><ArticleId IdType="pubmed">12767474</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>Rev Med Virol. 2000 Jul-Aug;10(4):255-77</Citation>
<ArticleIdList><ArticleId IdType="pubmed">10891872</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>Chem Pharm Bull (Tokyo). 1992 Mar;40(3):805-7</Citation>
<ArticleIdList><ArticleId IdType="pubmed">1377101</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>Science. 2003 Jun 13;300(5626):1763-7</Citation>
<ArticleIdList><ArticleId IdType="pubmed">12746549</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>Chem Rev. 1998 Feb 5;98(1):327-358</Citation>
<ArticleIdList><ArticleId IdType="pubmed">11851509</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>Proc Natl Acad Sci U S A. 2003 Nov 11;100(23):13190-5</Citation>
<ArticleIdList><ArticleId IdType="pubmed">14585926</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>Chem Phys Lett. 2005 Jan 1;401(1):24-29</Citation>
<ArticleIdList><ArticleId IdType="pubmed">32226085</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>J Immunol. 2005 Apr 15;174(8):4908-15</Citation>
<ArticleIdList><ArticleId IdType="pubmed">15814718</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>J Med Chem. 2000 Mar 9;43(5):778-83</Citation>
<ArticleIdList><ArticleId IdType="pubmed">10715146</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>J Am Chem Soc. 2001 Feb 7;123(5):886-97</Citation>
<ArticleIdList><ArticleId IdType="pubmed">11456622</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>FEBS Lett. 2004 Sep 10;574(1-3):131-7</Citation>
<ArticleIdList><ArticleId IdType="pubmed">15358553</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>Nature. 1992 Mar 5;356(6364):83-5</Citation>
<ArticleIdList><ArticleId IdType="pubmed">1538787</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>Antiviral Res. 1991 Feb;15(2):113-24</Citation>
<ArticleIdList><ArticleId IdType="pubmed">1859202</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>EMBO J. 2002 Jul 1;21(13):3213-24</Citation>
<ArticleIdList><ArticleId IdType="pubmed">12093723</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>Science. 2003 May 30;300(5624):1394-9</Citation>
<ArticleIdList><ArticleId IdType="pubmed">12730500</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>J Med Chem. 1998 Jul 2;41(14):2503-12</Citation>
<ArticleIdList><ArticleId IdType="pubmed">9651155</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>Biol Pharm Bull. 1995 Jul;18(7):996-1000</Citation>
<ArticleIdList><ArticleId IdType="pubmed">7581257</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>Med Res Rev. 2002 Nov;22(6):531-65</Citation>
<ArticleIdList><ArticleId IdType="pubmed">12369088</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>J Virol. 2005 Jun;79(11):7095-103</Citation>
<ArticleIdList><ArticleId IdType="pubmed">15890949</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
<ReferenceList><Reference><Citation>Lancet. 2003 Apr 19;361(9366):1319-25</Citation>
<ArticleIdList><ArticleId IdType="pubmed">12711465</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
</PubmedData>
</pubmed>
<affiliations><list><country><li>République populaire de Chine</li>
</country>
<region><li>Dongbei</li>
<li>Jilin</li>
</region>
<settlement><li>Changchun</li>
</settlement>
</list>
<tree><noCountry><name sortKey="Guan, Wei" sort="Guan, Wei" uniqKey="Guan W" first="Wei" last="Guan">Wei Guan</name>
<name sortKey="Shao, Chen" sort="Shao, Chen" uniqKey="Shao C" first="Chen" last="Shao">Chen Shao</name>
<name sortKey="Su, Zhongmin" sort="Su, Zhongmin" uniqKey="Su Z" first="Zhongmin" last="Su">Zhongmin Su</name>
<name sortKey="Sun, Jiazhong" sort="Sun, Jiazhong" uniqKey="Sun J" first="Jiazhong" last="Sun">Jiazhong Sun</name>
</noCountry>
<country name="République populaire de Chine"><region name="Jilin"><name sortKey="Hu, Donghua" sort="Hu, Donghua" uniqKey="Hu D" first="Donghua" last="Hu">Donghua Hu</name>
</region>
</country>
</tree>
</affiliations>
</record>
Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Sante/explor/SrasV1/Data/PubMed/Checkpoint
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 001C77 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/PubMed/Checkpoint/biblio.hfd -nk 001C77 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien |wiki= Sante |area= SrasV1 |flux= PubMed |étape= Checkpoint |type= RBID |clé= pubmed:17049610 |texte= Studies on the interactions of Ti-containing polyoxometalates (POMs) with SARS-CoV 3CLpro by molecular modeling. }}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/PubMed/Checkpoint/RBID.i -Sk "pubmed:17049610" \ | HfdSelect -Kh $EXPLOR_AREA/Data/PubMed/Checkpoint/biblio.hfd \ | NlmPubMed2Wicri -a SrasV1
![]() | This area was generated with Dilib version V0.6.33. | ![]() |