Structure-based virtual screening and molecular docking for the identification of potential novel EGFRkinase inhibitors against ovarian cancer
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Auteurs : Khalid Hussain Wali Sait ; Qamre Alam ; Nisrin Anfinan [Arabie saoudite] ; Othman Al-Ghamdi ; Arshi Malik [Arabie saoudite] ; Rana Noor [Inde] ; Farheen Jahan [Inde] ; Mohammed Tarique [Inde]Source :
- Bioinformation [ 0973-2063 ] ; 2019.
Abstract
Epidermal Growth Factor Receptor (EGFR) is, for the most part, deregulated and over-communicated in ovarian disease, which is legitimately connected with STAT3 enactment that prompts the collection of hostile to apoptotic occasions and along these lines, docetaxel medicate obstruction happens. As to, expanding of docetaxel medicate affectability by focusing on EGFR receptor alongside docetaxel drugs is one of the real techniques in ovarian disease treatment. In this specific circumstance, utilizing atomic recreation considers, the present examination depicted the auxiliary and pragmatic properties of IBS Database mixes as a potential inhibitor of EGFR tyrosine kinase, and furthermore ADMET had researched its Pharmacokinetic profile. As indicated by the outcomes, STOCK1N-98911, STOCK1N- 98869, and STOCK1N-98896 have appeared tremendous restricting vitality by associating with critical build ups in the dynamic site. Natural movement range forecast of these mixes indicated potential anticancer properties by demonstrating important collaboration with EGFR tyrosine kinase. Besides, the investigation is likewise valuable for further clinical based examinations and furthermore for the approval of toxicological and pharmacokinetic contemplate
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DOI: 10.6026/97320630015287
PubMed: 31285646
PubMed Central: 6599442
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Khalid Hussain Wali Sait<affiliation><nlm:aff id="A1">Department of Obstetrics and Gynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah, SaudiArabia</nlm:aff><wicri:noCountry code="subfield">SaudiArabia</wicri:noCountry></affiliation><affiliation><nlm:aff id="A2">King Fahd Medical Research Center, King Abdulaziz University, Jeddah. Saudi Arabia</nlm:aff><wicri:noCountry code="subfield">Jeddah. Saudi Arabia</wicri:noCountry></affiliation><affiliation><nlm:aff id="A4">Department of Biological Sciences, Faculty of Science, University of Jeddah, Kingdom of Saudi Arabia</nlm:aff><wicri:noCountry code="subfield">Kingdom of Saudi Arabia</wicri:noCountry></affiliation>Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Structure-based virtual screening and molecular docking for the identification of potential novel EGFRkinase inhibitors against ovarian cancer</title><author><name sortKey="Sait, Khalid Hussain Wali" sort="Sait, Khalid Hussain Wali" uniqKey="Sait K" first="Khalid Hussain Wali" last="Sait">Khalid Hussain Wali Sait</name><affiliation><nlm:aff id="A1">Department of Obstetrics and Gynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah, SaudiArabia</nlm:aff><wicri:noCountry code="subfield">SaudiArabia</wicri:noCountry></affiliation></author><author><name sortKey="Alam, Qamre" sort="Alam, Qamre" uniqKey="Alam Q" first="Qamre" last="Alam">Qamre Alam</name><affiliation><nlm:aff id="A2">King Fahd Medical Research Center, King Abdulaziz University, Jeddah. Saudi Arabia</nlm:aff><wicri:noCountry code="subfield">Jeddah. Saudi Arabia</wicri:noCountry></affiliation></author><author><name sortKey="Anfinan, Nisrin" sort="Anfinan, Nisrin" uniqKey="Anfinan N" first="Nisrin" last="Anfinan">Nisrin Anfinan</name><affiliation wicri:level="1"><nlm:aff id="A3">Department of Obstetrics andGynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia</nlm:aff><country xml:lang="fr">Arabie saoudite</country><wicri:regionArea>Department of Obstetrics andGynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah</wicri:regionArea></affiliation></author><author><name sortKey="Al Ghamdi, Othman" sort="Al Ghamdi, Othman" uniqKey="Al Ghamdi O" first="Othman" last="Al-Ghamdi">Othman Al-Ghamdi</name><affiliation><nlm:aff id="A4">Department of Biological Sciences, Faculty of Science, University of Jeddah, Kingdom of Saudi Arabia</nlm:aff><wicri:noCountry code="subfield">Kingdom of Saudi Arabia</wicri:noCountry></affiliation></author><author><name sortKey="Malik, Arshi" sort="Malik, Arshi" uniqKey="Malik A" first="Arshi" last="Malik">Arshi Malik</name><affiliation wicri:level="1"><nlm:aff id="A5">Department of Clinical Biochemistry, College ofMedicine, King Khalid University, Abha, Saudi Arabia</nlm:aff><country xml:lang="fr">Arabie saoudite</country><wicri:regionArea>Department of Clinical Biochemistry, College ofMedicine, King Khalid University, Abha</wicri:regionArea></affiliation></author><author><name sortKey="Noor, Rana" sort="Noor, Rana" uniqKey="Noor R" first="Rana" last="Noor">Rana Noor</name><affiliation wicri:level="1"><nlm:aff id="A6">Department of Biochemistry, Faculty of Dentistry, Jamia Millia Islamia, JamiaNagar, New Delhi-110025, India</nlm:aff><country xml:lang="fr">Inde</country><wicri:regionArea>Department of Biochemistry, Faculty of Dentistry, Jamia Millia Islamia, JamiaNagar, New Delhi-110025</wicri:regionArea></affiliation></author><author><name sortKey="Jahan, Farheen" sort="Jahan, Farheen" uniqKey="Jahan F" first="Farheen" last="Jahan">Farheen Jahan</name><affiliation wicri:level="1"><nlm:aff id="A7">Department of Biosciences Jamia Millia Islamia, Jamia Nagar, New Delhi-110025, India</nlm:aff><country xml:lang="fr">Inde</country><wicri:regionArea>Department of Biosciences Jamia Millia Islamia, Jamia Nagar, New Delhi-110025</wicri:regionArea></affiliation></author><author><name sortKey="Tarique, Mohammed" sort="Tarique, Mohammed" uniqKey="Tarique M" first="Mohammed" last="Tarique">Mohammed Tarique</name><affiliation wicri:level="1"><nlm:aff id="A8">8Center forInterdisciplinary Research in Basic Sciences, Jamia Millia Islamia, Jamia Nagar, New Delhi-110025, India</nlm:aff><country xml:lang="fr">Inde</country><wicri:regionArea>8Center forInterdisciplinary Research in Basic Sciences, Jamia Millia Islamia, Jamia Nagar, New Delhi-110025</wicri:regionArea></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">31285646</idno><idno type="pmc">6599442</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6599442</idno><idno type="RBID">PMC:6599442</idno><idno type="doi">10.6026/97320630015287</idno><date when="2019">2019</date><idno type="wicri:Area/Pmc/Corpus">000419</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000419</idno><idno type="wicri:Area/Pmc/Curation">000419</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Curation">000419</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Structure-based virtual screening and molecular docking for the identification of potential novel EGFRkinase inhibitors against ovarian cancer</title><author><name sortKey="Sait, Khalid Hussain Wali" sort="Sait, Khalid Hussain Wali" uniqKey="Sait K" first="Khalid Hussain Wali" last="Sait">Khalid Hussain Wali Sait</name><affiliation><nlm:aff id="A1">Department of Obstetrics and Gynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah, SaudiArabia</nlm:aff><wicri:noCountry code="subfield">SaudiArabia</wicri:noCountry></affiliation></author><author><name sortKey="Alam, Qamre" sort="Alam, Qamre" uniqKey="Alam Q" first="Qamre" last="Alam">Qamre Alam</name><affiliation><nlm:aff id="A2">King Fahd Medical Research Center, King Abdulaziz University, Jeddah. Saudi Arabia</nlm:aff><wicri:noCountry code="subfield">Jeddah. Saudi Arabia</wicri:noCountry></affiliation></author><author><name sortKey="Anfinan, Nisrin" sort="Anfinan, Nisrin" uniqKey="Anfinan N" first="Nisrin" last="Anfinan">Nisrin Anfinan</name><affiliation wicri:level="1"><nlm:aff id="A3">Department of Obstetrics andGynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia</nlm:aff><country xml:lang="fr">Arabie saoudite</country><wicri:regionArea>Department of Obstetrics andGynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah</wicri:regionArea></affiliation></author><author><name sortKey="Al Ghamdi, Othman" sort="Al Ghamdi, Othman" uniqKey="Al Ghamdi O" first="Othman" last="Al-Ghamdi">Othman Al-Ghamdi</name><affiliation><nlm:aff id="A4">Department of Biological Sciences, Faculty of Science, University of Jeddah, Kingdom of Saudi Arabia</nlm:aff><wicri:noCountry code="subfield">Kingdom of Saudi Arabia</wicri:noCountry></affiliation></author><author><name sortKey="Malik, Arshi" sort="Malik, Arshi" uniqKey="Malik A" first="Arshi" last="Malik">Arshi Malik</name><affiliation wicri:level="1"><nlm:aff id="A5">Department of Clinical Biochemistry, College ofMedicine, King Khalid University, Abha, Saudi Arabia</nlm:aff><country xml:lang="fr">Arabie saoudite</country><wicri:regionArea>Department of Clinical Biochemistry, College ofMedicine, King Khalid University, Abha</wicri:regionArea></affiliation></author><author><name sortKey="Noor, Rana" sort="Noor, Rana" uniqKey="Noor R" first="Rana" last="Noor">Rana Noor</name><affiliation wicri:level="1"><nlm:aff id="A6">Department of Biochemistry, Faculty of Dentistry, Jamia Millia Islamia, JamiaNagar, New Delhi-110025, India</nlm:aff><country xml:lang="fr">Inde</country><wicri:regionArea>Department of Biochemistry, Faculty of Dentistry, Jamia Millia Islamia, JamiaNagar, New Delhi-110025</wicri:regionArea></affiliation></author><author><name sortKey="Jahan, Farheen" sort="Jahan, Farheen" uniqKey="Jahan F" first="Farheen" last="Jahan">Farheen Jahan</name><affiliation wicri:level="1"><nlm:aff id="A7">Department of Biosciences Jamia Millia Islamia, Jamia Nagar, New Delhi-110025, India</nlm:aff><country xml:lang="fr">Inde</country><wicri:regionArea>Department of Biosciences Jamia Millia Islamia, Jamia Nagar, New Delhi-110025</wicri:regionArea></affiliation></author><author><name sortKey="Tarique, Mohammed" sort="Tarique, Mohammed" uniqKey="Tarique M" first="Mohammed" last="Tarique">Mohammed Tarique</name><affiliation wicri:level="1"><nlm:aff id="A8">8Center forInterdisciplinary Research in Basic Sciences, Jamia Millia Islamia, Jamia Nagar, New Delhi-110025, India</nlm:aff><country xml:lang="fr">Inde</country><wicri:regionArea>8Center forInterdisciplinary Research in Basic Sciences, Jamia Millia Islamia, Jamia Nagar, New Delhi-110025</wicri:regionArea></affiliation></author></analytic><series><title level="j">Bioinformation</title><idno type="eISSN">0973-2063</idno><imprint><date when="2019">2019</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>Epidermal Growth Factor Receptor (EGFR) is, for the most part, deregulated and over-communicated in ovarian disease, which is
legitimately connected with STAT3 enactment that prompts the collection of hostile to apoptotic occasions and along these lines, docetaxel
medicate obstruction happens. As to, expanding of docetaxel medicate affectability by focusing on EGFR receptor alongside docetaxel
drugs is one of the real techniques in ovarian disease treatment. In this specific circumstance, utilizing atomic recreation considers, the
present examination depicted the auxiliary and pragmatic properties of IBS Database mixes as a potential inhibitor of EGFR tyrosine
kinase, and furthermore ADMET had researched its Pharmacokinetic profile. As indicated by the outcomes, STOCK1N-98911, STOCK1N-
98869, and STOCK1N-98896 have appeared tremendous restricting vitality by associating with critical build ups in the dynamic site.
Natural movement range forecast of these mixes indicated potential anticancer properties by demonstrating important collaboration with
EGFR tyrosine kinase. Besides, the investigation is likewise valuable for further clinical based examinations and furthermore for the
approval of toxicological and pharmacokinetic contemplate
</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct><analytic><author><name sortKey="Bray, F" uniqKey="Bray F">F Bray</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Smith, Ra" uniqKey="Smith R">RA Smith</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Herzog, Tj" uniqKey="Herzog T">TJ Herzog</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Agarwal, R" uniqKey="Agarwal R">R Agarwal</name></author><author><name sortKey="Kaye, Sb" uniqKey="Kaye S">SB Kaye</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Rabik, Ca" uniqKey="Rabik C">CA Rabik</name></author><author><name sortKey="Dolan, Me" uniqKey="Dolan M">ME Dolan</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Song, H" uniqKey="Song H">H Song</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Bible, Kc" uniqKey="Bible K">KC Bible</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Phelps, Slb" uniqKey="Phelps S">SLB Phelps</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Scaltriti, M" uniqKey="Scaltriti M">M Scaltriti</name></author><author><name sortKey="Baselga, J" uniqKey="Baselga J">J Baselga</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Lemmon, Ma" uniqKey="Lemmon M">MA Lemmon</name></author><author><name sortKey="Schlessinger, J" uniqKey="Schlessinger J">J Schlessinger</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Yarden, Y" uniqKey="Yarden Y">Y Yarden</name></author><author><name sortKey="Sliwkowski, Mx" uniqKey="Sliwkowski M">MX Sliwkowski</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Cataldo, Vd" uniqKey="Cataldo V">VD Cataldo</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Dash, R" uniqKey="Dash R">R Dash</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Dash, R" uniqKey="Dash R">R Dash</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Singh, P" uniqKey="Singh P">P Singh</name></author><author><name sortKey="Bast, F" uniqKey="Bast F">F Bast</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Friesner, Ra" uniqKey="Friesner R">RA Friesner</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Friesner, Ra" uniqKey="Friesner R">RA Friesner</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Tripathi, Sk" uniqKey="Tripathi S">SK Tripathi</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Lu, Jj" uniqKey="Lu J">JJ Lu</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Jorgensen, Wl" uniqKey="Jorgensen W">WL Jorgensen</name></author><author><name sortKey="Duffy, Em" uniqKey="Duffy E">EM Duffy</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Lagunin, A" uniqKey="Lagunin A">A Lagunin</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Liao, X" uniqKey="Liao X">X Liao</name></author></analytic></biblStruct></listBibl></div1></back></TEI><pmc article-type="research-article"><pmc-dir>properties open_access</pmc-dir>
<front><journal-meta><journal-id journal-id-type="nlm-ta">Bioinformation</journal-id><journal-id journal-id-type="iso-abbrev">Bioinformation</journal-id><journal-id journal-id-type="publisher-id">Bioinformation</journal-id><journal-title-group><journal-title>Bioinformation</journal-title></journal-title-group><issn pub-type="epub">0973-2063</issn><publisher><publisher-name>Biomedical Informatics</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="pmid">31285646</article-id><article-id pub-id-type="pmc">6599442</article-id><article-id pub-id-type="publisher-id">97320630015287</article-id><article-id pub-id-type="doi">10.6026/97320630015287</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Article</subject></subj-group></article-categories><title-group><article-title>Structure-based virtual screening and molecular docking for the identification of potential novel EGFRkinase inhibitors against ovarian cancer</article-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Sait</surname><given-names>Khalid Hussain Wali</given-names></name><xref ref-type="aff" rid="A1">1</xref></contrib><contrib contrib-type="author"><name><surname>Alam</surname><given-names>Qamre</given-names></name><xref ref-type="aff" rid="A2">2</xref></contrib><contrib contrib-type="author"><name><surname>Anfinan</surname><given-names>Nisrin</given-names></name><xref ref-type="aff" rid="A3">3</xref></contrib><contrib contrib-type="author"><name><surname>Al-Ghamdi</surname><given-names>Othman</given-names></name><xref ref-type="aff" rid="A4">4</xref></contrib><contrib contrib-type="author"><name><surname>Malik</surname><given-names>Arshi</given-names></name><xref ref-type="aff" rid="A5">5</xref></contrib><contrib contrib-type="author"><name><surname>Noor</surname><given-names>Rana</given-names></name><xref ref-type="aff" rid="A6">6</xref></contrib><contrib contrib-type="author"><name><surname>Jahan</surname><given-names>Farheen</given-names></name><xref ref-type="aff" rid="A7">7</xref></contrib><contrib contrib-type="author"><name><surname>Tarique</surname><given-names>Mohammed</given-names></name><xref ref-type="aff" rid="A8">8</xref><xref ref-type="corresp" rid="COR1">*</xref></contrib><aff id="A1"><label>1</label>Department of Obstetrics and Gynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah, SaudiArabia</aff><aff id="A2"><label>2</label>King Fahd Medical Research Center, King Abdulaziz University, Jeddah. Saudi Arabia</aff><aff id="A3"><label>3</label>Department of Obstetrics andGynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia</aff><aff id="A4"><label>4</label>Department of Biological Sciences, Faculty of Science, University of Jeddah, Kingdom of Saudi Arabia</aff><aff id="A5"><label>5</label>Department of Clinical Biochemistry, College ofMedicine, King Khalid University, Abha, Saudi Arabia</aff><aff id="A6"><label>6</label>Department of Biochemistry, Faculty of Dentistry, Jamia Millia Islamia, JamiaNagar, New Delhi-110025, India</aff><aff id="A7"><label>7</label>Department of Biosciences Jamia Millia Islamia, Jamia Nagar, New Delhi-110025, India</aff><aff id="A8"><label>8</label>8Center forInterdisciplinary Research in Basic Sciences, Jamia Millia Islamia, Jamia Nagar, New Delhi-110025, India</aff></contrib-group><author-notes><corresp id="COR1"><label>*</label>Mohammed Tarique<email>tariqueaiims@gmail.com</email></corresp></author-notes><pub-date pub-type="collection"><year>2019</year></pub-date><pub-date pub-type="epub"><day>15</day><month>4</month><year>2019</year></pub-date><volume>15</volume><issue>4</issue><fpage>287</fpage><lpage>294</lpage><history><date date-type="received"><day>26</day><month>3</month><year>2019</year></date><date date-type="accepted"><day>31</day><month>3</month><year>2019</year></date></history><permissions><copyright-statement>© 2019 Biomedical Informatics</copyright-statement><copyright-year>2019</copyright-year><license license-type="open-access" xlink:href="http://creativecommons.org/licenses/by/3.0/"><license-p>This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.</license-p></license></permissions><abstract><p>Epidermal Growth Factor Receptor (EGFR) is, for the most part, deregulated and over-communicated in ovarian disease, which is
legitimately connected with STAT3 enactment that prompts the collection of hostile to apoptotic occasions and along these lines, docetaxel
medicate obstruction happens. As to, expanding of docetaxel medicate affectability by focusing on EGFR receptor alongside docetaxel
drugs is one of the real techniques in ovarian disease treatment. In this specific circumstance, utilizing atomic recreation considers, the
present examination depicted the auxiliary and pragmatic properties of IBS Database mixes as a potential inhibitor of EGFR tyrosine
kinase, and furthermore ADMET had researched its Pharmacokinetic profile. As indicated by the outcomes, STOCK1N-98911, STOCK1N-
98869, and STOCK1N-98896 have appeared tremendous restricting vitality by associating with critical build ups in the dynamic site.
Natural movement range forecast of these mixes indicated potential anticancer properties by demonstrating important collaboration with
EGFR tyrosine kinase. Besides, the investigation is likewise valuable for further clinical based examinations and furthermore for the
approval of toxicological and pharmacokinetic contemplate
</p></abstract><kwd-group><kwd>ADMET</kwd><kwd>Biological activity spectrum</kwd><kwd>EGFR tyrosine kinase</kwd><kwd>Pharmacokinetic</kwd><kwd>Inhibitor</kwd></kwd-group></article-meta></front><floats-group><table-wrap id="T1" position="float"><label>Table 1</label><caption><title>Lowest binding energy for the Ligands-EGFR kinase interaction, along with scores for various interaction types, as detected by GLIDE</title></caption><table frame="hsides" rules="groups"><thead><tr><td rowspan="1" colspan="1">Compounds ID</td><td rowspan="1" colspan="1">Binding Energy </td><td rowspan="1" colspan="1">GScore</td><td rowspan="1" colspan="1">Lipophilic E vdw</td><td rowspan="1" colspan="1">H-bond</td><td rowspan="1" colspan="1">Electro</td><td rowspan="1" colspan="1">Protein ligands interaction</td></tr></thead><tbody><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1">MM-GBSA (kcal/mol)</td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">STOCK1N-98911</td><td rowspan="1" colspan="1">-62.7277</td><td rowspan="1" colspan="1">-12.22</td><td rowspan="1" colspan="1">-3.436</td><td rowspan="1" colspan="1">-1.025</td><td rowspan="1" colspan="1">-2.65</td><td rowspan="1" colspan="1">Ala:696, Phe:699, Met:769 and Asp:831</td></tr><tr><td rowspan="1" colspan="1">STOCK1N-98869</td><td rowspan="1" colspan="1">-51.2494</td><td rowspan="1" colspan="1">-8.207</td><td rowspan="1" colspan="1">-4.631</td><td rowspan="1" colspan="1">-1.032</td><td rowspan="1" colspan="1">-0.428</td><td rowspan="1" colspan="1">Lys:721and Asp:831</td></tr><tr><td rowspan="1" colspan="1">STOCK1N-98896</td><td rowspan="1" colspan="1">-49.2545</td><td rowspan="1" colspan="1">-7.061</td><td rowspan="1" colspan="1">-3.708</td><td rowspan="1" colspan="1">-1.805</td><td rowspan="1" colspan="1">-0.669</td><td rowspan="1" colspan="1">Met:769 and Gln:767</td></tr><tr><td rowspan="1" colspan="1">Known Inhibitor</td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">Docetaxel</td><td rowspan="1" colspan="1">-47.1282</td><td rowspan="1" colspan="1">-5.14</td><td rowspan="1" colspan="1">-4.532</td><td rowspan="1" colspan="1">-1.072</td><td rowspan="1" colspan="1">-0.931</td><td rowspan="1" colspan="1">Lys:692 and Glu:780</td></tr></tbody></table></table-wrap><table-wrap id="T2" position="float"><label>Table 2</label><caption><title>Evaluation of drug-like properties of the lead molecules by Qikprop Maestro 10.5 molecular docking suite</title></caption><table frame="hsides" rules="groups"><thead><tr><td rowspan="1" colspan="1">Molecule</td><td rowspan="1" colspan="1">QPlog Po/w</td><td rowspan="1" colspan="1">Q P log</td><td rowspan="1" colspan="1">QPP Caco</td><td rowspan="1" colspan="1">Q P log</td><td rowspan="1" colspan="1">QPP</td><td rowspan="1" colspan="1">Q Plog</td></tr></thead><tbody><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1">(-2.0 to 6.5)</td><td rowspan="1" colspan="1">HERG</td><td rowspan="1" colspan="1">(nm/s)</td><td rowspan="1" colspan="1">BB</td><td rowspan="1" colspan="1">MDCK</td><td rowspan="1" colspan="1">Kp</td></tr><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1">(acceptable range:</td><td rowspan="1" colspan="1"><25 - poor</td><td rowspan="1" colspan="1">(-3 to 1.2)</td><td rowspan="1" colspan="1">(nm/s)</td><td rowspan="1" colspan="1">(-8.0 to -0.1)</td></tr><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1">above -5.0)</td><td rowspan="1" colspan="1">>500 - great</td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">STOCK1N-98911</td><td rowspan="1" colspan="1">3.09</td><td rowspan="1" colspan="1">-8.158</td><td rowspan="1" colspan="1">50.367</td><td rowspan="1" colspan="1">-0.543</td><td rowspan="1" colspan="1">23.953</td><td rowspan="1" colspan="1">-5.767</td></tr><tr><td rowspan="1" colspan="1">STOCK1N-98869</td><td rowspan="1" colspan="1">3.198</td><td rowspan="1" colspan="1">-8.015</td><td rowspan="1" colspan="1">50.441</td><td rowspan="1" colspan="1">-0.628</td><td rowspan="1" colspan="1">23.987</td><td rowspan="1" colspan="1">-5.864</td></tr><tr><td rowspan="1" colspan="1">STOCK1N-98896</td><td rowspan="1" colspan="1">0.887</td><td rowspan="1" colspan="1">-4.804</td><td rowspan="1" colspan="1">100.053</td><td rowspan="1" colspan="1">-1.541</td><td rowspan="1" colspan="1">41.088</td><td rowspan="1" colspan="1">-4.179</td></tr></tbody></table></table-wrap><table-wrap id="T3" position="float"><label>Table 3</label><caption><title>Boiled egg parameters</title></caption><table frame="hsides" rules="groups"><thead><tr><td rowspan="1" colspan="1">Molecule</td><td rowspan="1" colspan="1">MW</td><td rowspan="1" colspan="1">TPSA</td><td rowspan="1" colspan="1">XLOGP3</td><td rowspan="1" colspan="1">MLOGP</td><td rowspan="1" colspan="1">GI absorption</td><td rowspan="1" colspan="1">BBB permeant</td></tr></thead><tbody><tr><td rowspan="1" colspan="1">STOCK1N-98911</td><td rowspan="1" colspan="1">492.56</td><td rowspan="1" colspan="1">101.24</td><td rowspan="1" colspan="1">3.37</td><td rowspan="1" colspan="1">0.58</td><td rowspan="1" colspan="1">High</td><td rowspan="1" colspan="1">No</td></tr><tr><td rowspan="1" colspan="1">STOCK1N-98869</td><td rowspan="1" colspan="1">522.59</td><td rowspan="1" colspan="1">110.47</td><td rowspan="1" colspan="1">3.34</td><td rowspan="1" colspan="1">0.3</td><td rowspan="1" colspan="1">High</td><td rowspan="1" colspan="1">No</td></tr><tr><td rowspan="1" colspan="1">STOCK1N-98896</td><td rowspan="1" colspan="1">378.34</td><td rowspan="1" colspan="1">131.08</td><td rowspan="1" colspan="1">0.58</td><td rowspan="1" colspan="1">0.93</td><td rowspan="1" colspan="1">High</td><td rowspan="1" colspan="1">No</td></tr></tbody></table></table-wrap><table-wrap id="T4" position="float"><label>Table 4</label><caption><title>Biological activity spectrum of compounds (Pa � Active; Pi � Inactive)</title></caption><table frame="hsides" rules="groups"><thead><tr><td rowspan="1" colspan="1">Molecule</td><td rowspan="1" colspan="1">Pa</td><td rowspan="1" colspan="1">Pi</td><td rowspan="1" colspan="1">Activity</td></tr></thead><tbody><tr><td rowspan="1" colspan="1">STOCK1N-98911</td><td rowspan="1" colspan="1">0.919</td><td rowspan="1" colspan="1">0.049</td><td rowspan="1" colspan="1">Anticancer</td></tr><tr><td rowspan="1" colspan="1">STOCK1N-98869</td><td rowspan="1" colspan="1">0.812</td><td rowspan="1" colspan="1">0.042</td><td rowspan="1" colspan="1">Anticancer</td></tr><tr><td rowspan="1" colspan="1">STOCK1N-98896</td><td rowspan="1" colspan="1">0.921</td><td rowspan="1" colspan="1">0.018</td><td rowspan="1" colspan="1">Anticancer</td></tr></tbody></table></table-wrap><fig id="F1" position="float"><label>Figure 1</label><caption><p>Multiple sequence alignment of EGFR. Comparison of amino acid sequences for EGFR is shown. The alignment was done using
BLAST program (http://blast.ncbi.nlm.nih.gov/Blast). The conserved motifs are boxed and the name of each motif is written in words.</p></caption><graphic xlink:href="97320630015287F1"></graphic></fig><fig id="F2" position="float"><label>Figure 2</label><caption><p>Schematic diagrams showing the domain organization in (A-D) Domain analysis was done using Scan Prosite at
(http://expasy.org).</p></caption><graphic xlink:href="97320630015287F2"></graphic></fig><fig id="F3" position="float"><label>Figure 3</label><caption><p>Workflow of screening of targeted compounds against EGFR kinase</p></caption><graphic xlink:href="97320630015287F3"></graphic></fig><fig id="F4" position="float"><label>Figure 4</label><caption><p>Molecular docking of compounds with EGFR kinase: (A)
2D schematic diagram showing interactions of compound
STOCK1N-98911. (B) Cartoon view of EGFR kinase with compound
STOCK1N-98911.</p></caption><graphic xlink:href="97320630015287F4"></graphic></fig><fig id="F5" position="float"><label>Figure 5</label><caption><p>Boiled-egg Plot.</p></caption><graphic xlink:href="97320630015287F5"></graphic></fig></floats-group></pmc></record>Pour manipuler ce document sous Unix (Dilib)
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