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Structure-based virtual screening and molecular docking for the identification of potential novel EGFRkinase inhibitors against ovarian cancer

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...

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Autores principales: Sait, Khalid Hussain Wali, Alam, Qamre, Anfinan, Nisrin, Al-Ghamdi, Othman, Malik, Arshi, Noor, Rana, Jahan, Farheen, Tarique, Mohammed
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Biomedical Informatics 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6599442/
https://www.ncbi.nlm.nih.gov/pubmed/31285646
http://dx.doi.org/10.6026/97320630015287
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author Sait, Khalid Hussain Wali
Alam, Qamre
Anfinan, Nisrin
Al-Ghamdi, Othman
Malik, Arshi
Noor, Rana
Jahan, Farheen
Tarique, Mohammed
author_facet Sait, Khalid Hussain Wali
Alam, Qamre
Anfinan, Nisrin
Al-Ghamdi, Othman
Malik, Arshi
Noor, Rana
Jahan, Farheen
Tarique, Mohammed
author_sort Sait, Khalid Hussain Wali
collection PubMed
description 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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spelling pubmed-65994422019-07-08 Structure-based virtual screening and molecular docking for the identification of potential novel EGFRkinase inhibitors against ovarian cancer Sait, Khalid Hussain Wali Alam, Qamre Anfinan, Nisrin Al-Ghamdi, Othman Malik, Arshi Noor, Rana Jahan, Farheen Tarique, Mohammed Bioinformation Research Article 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 Biomedical Informatics 2019-04-15 /pmc/articles/PMC6599442/ /pubmed/31285646 http://dx.doi.org/10.6026/97320630015287 Text en © 2019 Biomedical Informatics http://creativecommons.org/licenses/by/3.0/ 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.
spellingShingle Research Article
Sait, Khalid Hussain Wali
Alam, Qamre
Anfinan, Nisrin
Al-Ghamdi, Othman
Malik, Arshi
Noor, Rana
Jahan, Farheen
Tarique, Mohammed
Structure-based virtual screening and molecular docking for the identification of potential novel EGFRkinase inhibitors against ovarian cancer
title Structure-based virtual screening and molecular docking for the identification of potential novel EGFRkinase inhibitors against ovarian cancer
title_full Structure-based virtual screening and molecular docking for the identification of potential novel EGFRkinase inhibitors against ovarian cancer
title_fullStr Structure-based virtual screening and molecular docking for the identification of potential novel EGFRkinase inhibitors against ovarian cancer
title_full_unstemmed Structure-based virtual screening and molecular docking for the identification of potential novel EGFRkinase inhibitors against ovarian cancer
title_short Structure-based virtual screening and molecular docking for the identification of potential novel EGFRkinase inhibitors against ovarian cancer
title_sort structure-based virtual screening and molecular docking for the identification of potential novel egfrkinase inhibitors against ovarian cancer
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6599442/
https://www.ncbi.nlm.nih.gov/pubmed/31285646
http://dx.doi.org/10.6026/97320630015287
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