Links to Exploration step
Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Curcumin-Synthetic Analogs Library Screening by Docking and Quantitative Structure–Activity Relationship Studies for AXL Tyrosine Kinase Inhibition in Cancers</title><author><name sortKey="Ghrifi, Fatima" sort="Ghrifi, Fatima" uniqKey="Ghrifi F" first="Fatima" last="Ghrifi">Fatima Ghrifi</name><affiliation><nlm:aff id="aff1">The Biotechnology Lab (MedBiotech), BioInova Research center, Rabat Medical and Pharmacy School, Mohammed V University in Rabat, Rabat, Morocco.</nlm:aff></affiliation></author><author><name sortKey="Allam, Loubna" sort="Allam, Loubna" uniqKey="Allam L" first="Loubna" last="Allam">Loubna Allam</name><affiliation><nlm:aff id="aff1">The Biotechnology Lab (MedBiotech), BioInova Research center, Rabat Medical and Pharmacy School, Mohammed V University in Rabat, Rabat, Morocco.</nlm:aff></affiliation></author><author><name sortKey="Wiame, Lakhlili" sort="Wiame, Lakhlili" uniqKey="Wiame L" first="Lakhlili" last="Wiame">Lakhlili Wiame</name><affiliation><nlm:aff id="aff1">The Biotechnology Lab (MedBiotech), BioInova Research center, Rabat Medical and Pharmacy School, Mohammed V University in Rabat, Rabat, Morocco.</nlm:aff></affiliation></author><author><name sortKey="Ibrahimi, Azeddine" sort="Ibrahimi, Azeddine" uniqKey="Ibrahimi A" first="Azeddine" last="Ibrahimi">Azeddine Ibrahimi</name><affiliation><nlm:aff id="aff1">The Biotechnology Lab (MedBiotech), BioInova Research center, Rabat Medical and Pharmacy School, Mohammed V University in Rabat, Rabat, Morocco.</nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">31009237</idno><idno type="pmc">6786334</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6786334</idno><idno type="RBID">PMC:6786334</idno><idno type="doi">10.1089/cmb.2019.0052</idno><date when="2019">2019</date><idno type="wicri:Area/Pmc/Corpus">000136</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000136</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Curcumin-Synthetic Analogs Library Screening by Docking and Quantitative Structure–Activity Relationship Studies for AXL Tyrosine Kinase Inhibition in Cancers</title><author><name sortKey="Ghrifi, Fatima" sort="Ghrifi, Fatima" uniqKey="Ghrifi F" first="Fatima" last="Ghrifi">Fatima Ghrifi</name><affiliation><nlm:aff id="aff1">The Biotechnology Lab (MedBiotech), BioInova Research center, Rabat Medical and Pharmacy School, Mohammed V University in Rabat, Rabat, Morocco.</nlm:aff></affiliation></author><author><name sortKey="Allam, Loubna" sort="Allam, Loubna" uniqKey="Allam L" first="Loubna" last="Allam">Loubna Allam</name><affiliation><nlm:aff id="aff1">The Biotechnology Lab (MedBiotech), BioInova Research center, Rabat Medical and Pharmacy School, Mohammed V University in Rabat, Rabat, Morocco.</nlm:aff></affiliation></author><author><name sortKey="Wiame, Lakhlili" sort="Wiame, Lakhlili" uniqKey="Wiame L" first="Lakhlili" last="Wiame">Lakhlili Wiame</name><affiliation><nlm:aff id="aff1">The Biotechnology Lab (MedBiotech), BioInova Research center, Rabat Medical and Pharmacy School, Mohammed V University in Rabat, Rabat, Morocco.</nlm:aff></affiliation></author><author><name sortKey="Ibrahimi, Azeddine" sort="Ibrahimi, Azeddine" uniqKey="Ibrahimi A" first="Azeddine" last="Ibrahimi">Azeddine Ibrahimi</name><affiliation><nlm:aff id="aff1">The Biotechnology Lab (MedBiotech), BioInova Research center, Rabat Medical and Pharmacy School, Mohammed V University in Rabat, Rabat, Morocco.</nlm:aff></affiliation></author></analytic><series><title level="j">Journal of Computational Biology</title><idno type="ISSN">1066-5277</idno><idno type="eISSN">1557-8666</idno><imprint><date when="2019">2019</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><title>Abstract</title><p><bold>AXL is an important drug target for cancers. Two-dimensional quantitative structure–activity relationship (2D-QSAR) tests were performed to elucidate a relationship between molecular structures and the activity of a series of 400 curcumin derivatives subjected to AXL kinase by ATP competition in the catalytic site. The partial least square regression method implanted in molecular operating environment software was applied to develop QSAR models, which were further validated for statistical significance by internal and external validation. The best model has proven to be statistically robust with a good predictive correlation of</bold><italic>R</italic><sup>2</sup><bold> = 0.996 and a significant cross-validation correlation coefficient of</bold><italic>q</italic><sup>2</sup><bold> = 0.707. Docking analysis reveled that three curcumin derivatives have the best affinity for AXL and formed a hydrogen bond with the important amino acid residues in the binding pocket. As treated in this article, the docking studies and 2D-QSAR approach will pave the way for the development of new drugs while highlighting curcumin and its derivatives.</bold></p></div></front></TEI><pmc article-type="research-article"><pmc-comment>The publisher of this article does not allow downloading of the full text in XML form.</pmc-comment>
<front><journal-meta><journal-id journal-id-type="nlm-ta">J Comput Biol</journal-id><journal-id journal-id-type="iso-abbrev">J. Comput. Biol</journal-id><journal-id journal-id-type="publisher-id">cmb</journal-id><journal-title-group><journal-title>Journal of Computational Biology</journal-title></journal-title-group><issn pub-type="ppub">1066-5277</issn><issn pub-type="epub">1557-8666</issn><publisher><publisher-name>Mary Ann Liebert, Inc., publishers</publisher-name><publisher-loc>140 Huguenot Street, 3rd FloorNew Rochelle, NY 10801USA</publisher-loc></publisher></journal-meta><article-meta><article-id pub-id-type="pmid">31009237</article-id><article-id pub-id-type="pmc">6786334</article-id><article-id pub-id-type="publisher-id">10.1089/cmb.2019.0052</article-id><article-id pub-id-type="doi">10.1089/cmb.2019.0052</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Articles</subject></subj-group></article-categories><title-group><article-title>Curcumin-Synthetic Analogs Library Screening by Docking and Quantitative Structure–Activity Relationship Studies for AXL Tyrosine Kinase Inhibition in Cancers</article-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Ghrifi</surname><given-names>Fatima</given-names></name><xref ref-type="aff" rid="aff1"><sup>1</sup></xref><xref ref-type="corresp" rid="corr1"></xref></contrib><contrib contrib-type="author"><name><surname>Allam</surname><given-names>Loubna</given-names></name><xref ref-type="aff" rid="aff1"><sup>1</sup></xref></contrib><contrib contrib-type="author"><name><surname>Wiame</surname><given-names>Lakhlili</given-names></name><xref ref-type="aff" rid="aff1"><sup>1</sup></xref></contrib><contrib contrib-type="author"><name><surname>Ibrahimi</surname><given-names>Azeddine</given-names></name><xref ref-type="aff" rid="aff1"><sup>1</sup></xref></contrib><aff id="aff1">The Biotechnology Lab (MedBiotech), BioInova Research center, Rabat Medical and Pharmacy School, Mohammed V University in Rabat, Rabat, Morocco.</aff></contrib-group><author-notes><corresp id="corr1">Address correspondence to: Fatima Ghrifi, PhD Student, The Biotechnology Lab (MedBiotech), BioInova Research center, Rabat Medical and Pharmacy School, Mohammed V University in Rabat, Avenue Mr belarbi Alaoui, Suissi-Rabat, BP6203 Rabat Institutes, Rabat 10000, Morocco <email>ghrifatima1000@gmail.com</email></corresp></author-notes><pub-date pub-type="ppub"><day>01</day><month>10</month><year>2019</year><pmc-comment>string-date: October 2019</pmc-comment>
</pub-date><pub-date pub-type="epub"><day>07</day><month>10</month><year>2019</year></pub-date><volume>26</volume><issue>10</issue><fpage>1156</fpage><lpage>1167</lpage><permissions><copyright-statement>Copyright 2019, Mary Ann Liebert, Inc., publishers</copyright-statement><copyright-year>2019</copyright-year></permissions><self-uri content-type="pdf" xlink:type="simple" xlink:href="cmb.2019.0052.pdf"></self-uri><abstract><title>Abstract</title><p><bold>AXL is an important drug target for cancers. Two-dimensional quantitative structure–activity relationship (2D-QSAR) tests were performed to elucidate a relationship between molecular structures and the activity of a series of 400 curcumin derivatives subjected to AXL kinase by ATP competition in the catalytic site. The partial least square regression method implanted in molecular operating environment software was applied to develop QSAR models, which were further validated for statistical significance by internal and external validation. The best model has proven to be statistically robust with a good predictive correlation of</bold><italic>R</italic><sup>2</sup><bold> = 0.996 and a significant cross-validation correlation coefficient of</bold><italic>q</italic><sup>2</sup><bold> = 0.707. Docking analysis reveled that three curcumin derivatives have the best affinity for AXL and formed a hydrogen bond with the important amino acid residues in the binding pocket. As treated in this article, the docking studies and 2D-QSAR approach will pave the way for the development of new drugs while highlighting curcumin and its derivatives.</bold></p></abstract><kwd-group kwd-group-type="author"><title>Keywords</title><kwd>AXL kinase</kwd><kwd>2D-QSAR</kwd><kwd>internal and external validation</kwd><kwd>partial least square regression</kwd></kwd-group><counts><fig-count count="4"></fig-count><table-count count="2"></table-count><ref-count count="36"></ref-count><page-count count="12"></page-count></counts></article-meta></front></pmc></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Wicri/Sante/explor/MaghrebDataLibMedV2/Data/Pmc/Corpus
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000136 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Pmc/Corpus/biblio.hfd -nk 000136 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Wicri/Sante
|area= MaghrebDataLibMedV2
|flux= Pmc
|étape= Corpus
|type= RBID
|clé=
|texte=
}}
| This area was generated with Dilib version V0.6.38. |  |