Structure-based virtual screening and molecular docking for the identification of potential novel EGFRkinase inhibitors against ovarian cancer
Identifieur interne : 000422 ( Main/Exploration ); précédent : 000421; suivant : 000423Structure-based virtual screening and molecular docking for the identification of potential novel EGFRkinase inhibitors against ovarian cancer
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
Url:
DOI: 10.6026/97320630015287
PubMed: 31285646
PubMed Central: 6599442
Affiliations:
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in Basic Sciences, Jamia Millia Islamia, Jamia Nagar, New Delhi-110025</wicri:regionArea><wicri:noRegion>New Delhi-110025</wicri:noRegion></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><idno type="wicri:Area/Pmc/Checkpoint">000379</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Checkpoint">000379</idno><idno type="wicri:Area/Ncbi/Merge">000785</idno><idno type="wicri:Area/Ncbi/Curation">000785</idno><idno 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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><wicri:noRegion>Jeddah</wicri:noRegion></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><wicri:noRegion>Abha</wicri:noRegion></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><wicri:noRegion>New Delhi-110025</wicri:noRegion></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><wicri:noRegion>New Delhi-110025</wicri:noRegion></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><wicri:noRegion>New Delhi-110025</wicri:noRegion></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><affiliations><list><country><li>Arabie saoudite</li><li>Inde</li></country></list><tree><noCountry><name sortKey="Al Ghamdi, Othman" sort="Al Ghamdi, Othman" uniqKey="Al Ghamdi O" first="Othman" last="Al-Ghamdi">Othman Al-Ghamdi</name><name sortKey="Alam, Qamre" sort="Alam, Qamre" uniqKey="Alam Q" first="Qamre" last="Alam">Qamre Alam</name><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></noCountry><country name="Arabie saoudite"><noRegion><name sortKey="Anfinan, Nisrin" sort="Anfinan, Nisrin" uniqKey="Anfinan N" first="Nisrin" last="Anfinan">Nisrin Anfinan</name></noRegion><name sortKey="Malik, Arshi" sort="Malik, Arshi" uniqKey="Malik A" first="Arshi" last="Malik">Arshi Malik</name></country><country name="Inde"><noRegion><name sortKey="Noor, Rana" sort="Noor, Rana" uniqKey="Noor R" first="Rana" last="Noor">Rana Noor</name></noRegion><name sortKey="Jahan, Farheen" sort="Jahan, Farheen" uniqKey="Jahan F" first="Farheen" last="Jahan">Farheen Jahan</name><name sortKey="Tarique, Mohammed" sort="Tarique, Mohammed" uniqKey="Tarique M" first="Mohammed" last="Tarique">Mohammed Tarique</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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