PhytophthoraV1, Main, Exploration, bibRecord, 000453

Modeling of the Phytophthora capsici cellulose synthase 3 and its inhibitors activity assay.

Identifieur interne : 000453 ( Main/Exploration ); précédent : 000452; suivant : 000454

Modeling of the Phytophthora capsici cellulose synthase 3 and its inhibitors activity assay.

Auteurs : Changcai Wu [République populaire de Chine] ; Jian Zhao [République populaire de Chine] ; Zhikang Li [République populaire de Chine] ; Wanli Liu [République populaire de Chine] ; Xiangdong Mei [République populaire de Chine] ; Jun Ning [République populaire de Chine] ; Dongmei She [République populaire de Chine]

Source :

Pest management science [ 1526-4998 ] ; 2019.

RBID : pubmed:30891873

Descripteurs français

KwdFr :
- Alignement de séquences (MeSH), Conformation moléculaire (MeSH), Fongicides industriels (pharmacologie), Glucosyltransferases (composition chimique), Glucosyltransferases (génétique), Glucosyltransferases (métabolisme), Modèles moléculaires (MeSH), Phytophthora (effets des médicaments et des substances chimiques), Phytophthora (génétique), Phytophthora (métabolisme), Protéines fongiques (composition chimique), Protéines fongiques (génétique), Protéines fongiques (métabolisme), Simulation de docking moléculaire (MeSH), Séquence d'acides aminés (MeSH).
MESH :
- composition chimique : Glucosyltransferases, Protéines fongiques.
- effets des médicaments et des substances chimiques : Phytophthora.
- génétique : Glucosyltransferases, Phytophthora, Protéines fongiques.
- métabolisme : Glucosyltransferases, Phytophthora, Protéines fongiques.
- pharmacologie : Fongicides industriels.
- Alignement de séquences, Conformation moléculaire, Modèles moléculaires, Simulation de docking moléculaire, Séquence d'acides aminés.

English descriptors

KwdEn :
- Amino Acid Sequence (MeSH), Fungal Proteins (chemistry), Fungal Proteins (genetics), Fungal Proteins (metabolism), Fungicides, Industrial (pharmacology), Glucosyltransferases (chemistry), Glucosyltransferases (genetics), Glucosyltransferases (metabolism), Models, Molecular (MeSH), Molecular Conformation (MeSH), Molecular Docking Simulation (MeSH), Phytophthora (drug effects), Phytophthora (genetics), Phytophthora (metabolism), Sequence Alignment (MeSH).
MESH :
- chemical , chemistry : Fungal Proteins, Glucosyltransferases.
- chemical , genetics : Fungal Proteins, Glucosyltransferases.
- chemical , metabolism : Fungal Proteins, Glucosyltransferases.
- chemical , pharmacology : Fungicides, Industrial.
- drug effects : Phytophthora.
- genetics : Phytophthora.
- metabolism : Phytophthora.
- Amino Acid Sequence, Models, Molecular, Molecular Conformation, Molecular Docking Simulation, Sequence Alignment.

Abstract

BACKGROUND

Phytophthora capsici is a devastating pathogen for crop. Cellulose synthase 3 (CesA3) is a target for many potential fungicides such as valinamide derivatives. However, the 3-dimensional structure (3-DS) of CesA3 in Phytophthora capsici was still unknown.

RESULTS

Here CesA3 protein sequence was retrieved from the NCBI protein sequence database We did the 3-DS structural modeling for CesA3 and used molecular dynamics to optimize the model. The model was further validated by the Ramachandran plot in PROCHECK program. Two series of new valinamide compound were synthesized and tested for its biological activity. The docking data obtained by the model perfectly matched with the biometric data, indicating that the model is valid. Moreover, docking study data revealed the mechanism of action of inhibitors on target enzymes.

CONCLUSION

The 3-DS structural model was analyzed from the perspective of the biocide receptor, the structure of the target protein and the mechanism of action of the compound. It provides a new perspective for the design of new fungicides. © 2019 Society of Chemical Industry.

DOI: 10.1002/ps.5417
PubMed: 30891873

Affiliations:

Links toward previous steps (curation, corpus...)

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Le document en format XML

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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Amino Acid Sequence (MeSH)</term>
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<term>Fungal Proteins (genetics)</term>
<term>Fungal Proteins (metabolism)</term>
<term>Fungicides, Industrial (pharmacology)</term>
<term>Glucosyltransferases (chemistry)</term>
<term>Glucosyltransferases (genetics)</term>
<term>Glucosyltransferases (metabolism)</term>
<term>Models, Molecular (MeSH)</term>
<term>Molecular Conformation (MeSH)</term>
<term>Molecular Docking Simulation (MeSH)</term>
<term>Phytophthora (drug effects)</term>
<term>Phytophthora (genetics)</term>
<term>Phytophthora (metabolism)</term>
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<term>Conformation moléculaire (MeSH)</term>
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<term>Glucosyltransferases (génétique)</term>
<term>Glucosyltransferases (métabolisme)</term>
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<term>Phytophthora (métabolisme)</term>
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<term>Protéines fongiques (génétique)</term>
<term>Protéines fongiques (métabolisme)</term>
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<term>Glucosyltransferases</term>
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<keywords scheme="MESH" type="chemical" qualifier="genetics" xml:lang="en"><term>Fungal Proteins</term>
<term>Glucosyltransferases</term>
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<keywords scheme="MESH" type="chemical" qualifier="metabolism" xml:lang="en"><term>Fungal Proteins</term>
<term>Glucosyltransferases</term>
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<keywords scheme="MESH" type="chemical" qualifier="pharmacology" xml:lang="en"><term>Fungicides, Industrial</term>
</keywords>
<keywords scheme="MESH" qualifier="composition chimique" xml:lang="fr"><term>Glucosyltransferases</term>
<term>Protéines fongiques</term>
</keywords>
<keywords scheme="MESH" qualifier="drug effects" xml:lang="en"><term>Phytophthora</term>
</keywords>
<keywords scheme="MESH" qualifier="effets des médicaments et des substances chimiques" xml:lang="fr"><term>Phytophthora</term>
</keywords>
<keywords scheme="MESH" qualifier="genetics" xml:lang="en"><term>Phytophthora</term>
</keywords>
<keywords scheme="MESH" qualifier="génétique" xml:lang="fr"><term>Glucosyltransferases</term>
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<term>Protéines fongiques</term>
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<keywords scheme="MESH" qualifier="métabolisme" xml:lang="fr"><term>Glucosyltransferases</term>
<term>Phytophthora</term>
<term>Protéines fongiques</term>
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<term>Sequence Alignment</term>
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<term>Conformation moléculaire</term>
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<front><div type="abstract" xml:lang="en"><p><b>BACKGROUND</b>
</p>
<p>Phytophthora capsici is a devastating pathogen for crop. Cellulose synthase 3 (CesA3) is a target for many potential fungicides such as valinamide derivatives. However, the 3-dimensional structure (3-DS) of CesA3 in Phytophthora capsici was still unknown.</p>
</div>
<div type="abstract" xml:lang="en"><p><b>RESULTS</b>
</p>
<p>Here CesA3 protein sequence was retrieved from the NCBI protein sequence database We did the 3-DS structural modeling for CesA3 and used molecular dynamics to optimize the model. The model was further validated by the Ramachandran plot in PROCHECK program. Two series of new valinamide compound were synthesized and tested for its biological activity. The docking data obtained by the model perfectly matched with the biometric data, indicating that the model is valid. Moreover, docking study data revealed the mechanism of action of inhibitors on target enzymes.</p>
</div>
<div type="abstract" xml:lang="en"><p><b>CONCLUSION</b>
</p>
<p>The 3-DS structural model was analyzed from the perspective of the biocide receptor, the structure of the target protein and the mechanism of action of the compound. It provides a new perspective for the design of new fungicides. © 2019 Society of Chemical Industry.</p>
</div>
</front>
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<DateCompleted><Year>2019</Year>
<Month>12</Month>
<Day>27</Day>
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<DateRevised><Year>2020</Year>
<Month>01</Month>
<Day>08</Day>
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<Issue>11</Issue>
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<Abstract><AbstractText Label="BACKGROUND" NlmCategory="BACKGROUND">Phytophthora capsici is a devastating pathogen for crop. Cellulose synthase 3 (CesA3) is a target for many potential fungicides such as valinamide derivatives. However, the 3-dimensional structure (3-DS) of CesA3 in Phytophthora capsici was still unknown.</AbstractText>
<AbstractText Label="RESULTS" NlmCategory="RESULTS">Here CesA3 protein sequence was retrieved from the NCBI protein sequence database We did the 3-DS structural modeling for CesA3 and used molecular dynamics to optimize the model. The model was further validated by the Ramachandran plot in PROCHECK program. Two series of new valinamide compound were synthesized and tested for its biological activity. The docking data obtained by the model perfectly matched with the biometric data, indicating that the model is valid. Moreover, docking study data revealed the mechanism of action of inhibitors on target enzymes.</AbstractText>
<AbstractText Label="CONCLUSION" NlmCategory="CONCLUSIONS">The 3-DS structural model was analyzed from the perspective of the biocide receptor, the structure of the target protein and the mechanism of action of the compound. It provides a new perspective for the design of new fungicides. © 2019 Society of Chemical Industry.</AbstractText>
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<ForeName>Changcai</ForeName>
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</AffiliationInfo>
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<Author ValidYN="Y"><LastName>Zhao</LastName>
<ForeName>Jian</ForeName>
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</AffiliationInfo>
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<ForeName>Zhikang</ForeName>
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</AffiliationInfo>
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<Author ValidYN="Y"><LastName>Liu</LastName>
<ForeName>Wanli</ForeName>
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<ForeName>Xiangdong</ForeName>
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<ForeName>Dongmei</ForeName>
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<Agency>The National Natural Science Foundation of China</Agency>
<Country></Country>
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<Agency>The National Natural Science Foundation of China</Agency>
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<MeshHeading><DescriptorName UI="D005964" MajorTopicYN="N">Glucosyltransferases</DescriptorName>
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<MeshHeading><DescriptorName UI="D008958" MajorTopicYN="N">Models, Molecular</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D008968" MajorTopicYN="N">Molecular Conformation</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D062105" MajorTopicYN="N">Molecular Docking Simulation</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D010838" MajorTopicYN="N">Phytophthora</DescriptorName>
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<KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">Docking study</Keyword>
<Keyword MajorTopicYN="N">Phytophthora capsici</Keyword>
<Keyword MajorTopicYN="N">cellulose synthase 3 (CesA3)</Keyword>
<Keyword MajorTopicYN="N">molecular modeling </Keyword>
<Keyword MajorTopicYN="N">valinamide derivative</Keyword>
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<PubMedPubDate PubStatus="revised"><Year>2019</Year>
<Month>01</Month>
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<PubMedPubDate PubStatus="accepted"><Year>2019</Year>
<Month>03</Month>
<Day>17</Day>
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<ReferenceList><Title>REFERENCES</Title>
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</ReferenceList>
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<affiliations><list><country><li>République populaire de Chine</li>
</country>
<settlement><li>Pékin</li>
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<tree><country name="République populaire de Chine"><noRegion><name sortKey="Wu, Changcai" sort="Wu, Changcai" uniqKey="Wu C" first="Changcai" last="Wu">Changcai Wu</name>
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<name sortKey="Li, Zhikang" sort="Li, Zhikang" uniqKey="Li Z" first="Zhikang" last="Li">Zhikang Li</name>
<name sortKey="Liu, Wanli" sort="Liu, Wanli" uniqKey="Liu W" first="Wanli" last="Liu">Wanli Liu</name>
<name sortKey="Mei, Xiangdong" sort="Mei, Xiangdong" uniqKey="Mei X" first="Xiangdong" last="Mei">Xiangdong Mei</name>
<name sortKey="Ning, Jun" sort="Ning, Jun" uniqKey="Ning J" first="Jun" last="Ning">Jun Ning</name>
<name sortKey="She, Dongmei" sort="She, Dongmei" uniqKey="She D" first="Dongmei" last="She">Dongmei She</name>
<name sortKey="Zhao, Jian" sort="Zhao, Jian" uniqKey="Zhao J" first="Jian" last="Zhao">Jian Zhao</name>
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Modeling of the Phytophthora capsici cellulose synthase 3 and its inhibitors activity assay.

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