Studies on the interactions of Ti-containing polyoxometalates (POMs) with SARS-CoV 3CLpro by molecular modeling.
Identifieur interne : 002014 ( PubMed/Corpus ); précédent : 002013; suivant : 002015Studies on the interactions of Ti-containing polyoxometalates (POMs) with SARS-CoV 3CLpro by molecular modeling.
Auteurs : Donghua Hu ; Chen Shao ; Wei Guan ; Zhongmin Su ; Jiazhong SunSource :
- Journal of inorganic biochemistry [ 0162-0134 ] ; 2007.
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
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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><nlm:affiliation>Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China.</nlm:affiliation></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></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><nlm:affiliation>Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China.</nlm:affiliation></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="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></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 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