Icotinib, Almonertinib, and Olmutinib: A 2D Similarity/Docking-Based Study to Predict the Potential Binding Modes and Interactions into EGFR

In the current study, a 2D similarity/docking-based study was used to predict the potential binding modes of icotinib, almonertinib, and olmutinib into EGFR. The similarity search of icotinib, almonertinib, and olmutinib against a database of 154 EGFR ligands revealed the highest similarity scores w...

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Autores principales:	Faisal A. Almalki, Ahmed M. Shawky, Ashraf N. Abdalla, Ahmed M. Gouda
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	icotinib almonertinib olmutinib similarity search docking Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/3789cb7879d542b49ced84daf80db761
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spelling	oai:doaj.org-article:3789cb7879d542b49ced84daf80db7612021-11-11T18:26:29ZIcotinib, Almonertinib, and Olmutinib: A 2D Similarity/Docking-Based Study to Predict the Potential Binding Modes and Interactions into EGFR10.3390/molecules262164231420-3049https://doaj.org/article/3789cb7879d542b49ced84daf80db7612021-10-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/21/6423https://doaj.org/toc/1420-3049In the current study, a 2D similarity/docking-based study was used to predict the potential binding modes of icotinib, almonertinib, and olmutinib into EGFR. The similarity search of icotinib, almonertinib, and olmutinib against a database of 154 EGFR ligands revealed the highest similarity scores with erlotinib (0.9333), osimertinib (0.9487), and WZ4003 (0.8421), respectively. In addition, the results of the docking study of the three drugs into EGFR revealed high binding free energies (Δ<i>G<sub>b</sub></i> = −6.32 to −8.42 kcal/mol) compared to the co-crystallized ligands (Δ<i>G<sub>b</sub></i> = −7.03 to −8.07 kcal/mol). Analysis of the top-scoring poses of the three drugs was done to identify their potential binding modes. The distances between Cys797 in EGFR and the Michael acceptor sites in almonertinib and olmutinib were determined. In conclusion, the results could provide insights into the potential binding characteristics of the three drugs into EGFR which could help in the design of new more potent analogs.Faisal A. AlmalkiAhmed M. ShawkyAshraf N. AbdallaAhmed M. GoudaMDPI AGarticleicotinibalmonertinibolmutinibsimilarity searchdockingOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6423, p 6423 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	icotinib almonertinib olmutinib similarity search docking Organic chemistry QD241-441
spellingShingle	icotinib almonertinib olmutinib similarity search docking Organic chemistry QD241-441 Faisal A. Almalki Ahmed M. Shawky Ashraf N. Abdalla Ahmed M. Gouda Icotinib, Almonertinib, and Olmutinib: A 2D Similarity/Docking-Based Study to Predict the Potential Binding Modes and Interactions into EGFR
description	In the current study, a 2D similarity/docking-based study was used to predict the potential binding modes of icotinib, almonertinib, and olmutinib into EGFR. The similarity search of icotinib, almonertinib, and olmutinib against a database of 154 EGFR ligands revealed the highest similarity scores with erlotinib (0.9333), osimertinib (0.9487), and WZ4003 (0.8421), respectively. In addition, the results of the docking study of the three drugs into EGFR revealed high binding free energies (Δ<i>G<sub>b</sub></i> = −6.32 to −8.42 kcal/mol) compared to the co-crystallized ligands (Δ<i>G<sub>b</sub></i> = −7.03 to −8.07 kcal/mol). Analysis of the top-scoring poses of the three drugs was done to identify their potential binding modes. The distances between Cys797 in EGFR and the Michael acceptor sites in almonertinib and olmutinib were determined. In conclusion, the results could provide insights into the potential binding characteristics of the three drugs into EGFR which could help in the design of new more potent analogs.
format	article
author	Faisal A. Almalki Ahmed M. Shawky Ashraf N. Abdalla Ahmed M. Gouda
author_facet	Faisal A. Almalki Ahmed M. Shawky Ashraf N. Abdalla Ahmed M. Gouda
author_sort	Faisal A. Almalki
title	Icotinib, Almonertinib, and Olmutinib: A 2D Similarity/Docking-Based Study to Predict the Potential Binding Modes and Interactions into EGFR
title_short	Icotinib, Almonertinib, and Olmutinib: A 2D Similarity/Docking-Based Study to Predict the Potential Binding Modes and Interactions into EGFR
title_full	Icotinib, Almonertinib, and Olmutinib: A 2D Similarity/Docking-Based Study to Predict the Potential Binding Modes and Interactions into EGFR
title_fullStr	Icotinib, Almonertinib, and Olmutinib: A 2D Similarity/Docking-Based Study to Predict the Potential Binding Modes and Interactions into EGFR
title_full_unstemmed	Icotinib, Almonertinib, and Olmutinib: A 2D Similarity/Docking-Based Study to Predict the Potential Binding Modes and Interactions into EGFR
title_sort	icotinib, almonertinib, and olmutinib: a 2d similarity/docking-based study to predict the potential binding modes and interactions into egfr
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/3789cb7879d542b49ced84daf80db761
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Icotinib, Almonertinib, and Olmutinib: A 2D Similarity/Docking-Based Study to Predict the Potential Binding Modes and Interactions into EGFR

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