Design of New Quinazoline Derivative as EGFR (Epidermal Growth Factor Receptor) Inhibitor through Molecular Docking and Dynamics Simulation

Erlotinib, Afatinib, and WZ4002 are quinazoline derivative compounds and classified as first, second, and third-generation EGFR inhibitor. All inhibitors have been given directly to cancer patients for many years but find some resistance. These three compounds are candidates as the lead compound in...

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Autores principales:	Herlina Rasyid, Bambang Purwono, Harno Dwi Pranowo
Formato:	article
Lenguaje:	EN
Publicado:	Department of Chemistry, Universitas Gadjah Mada 2020
Materias:	quinazoline egfr molecular docking molecular dynamics simulation Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/b4af53d532ce45839562ad97bd764334
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spelling	oai:doaj.org-article:b4af53d532ce45839562ad97bd7643342021-12-02T14:04:53ZDesign of New Quinazoline Derivative as EGFR (Epidermal Growth Factor Receptor) Inhibitor through Molecular Docking and Dynamics Simulation1411-94202460-157810.22146/ijc.57012https://doaj.org/article/b4af53d532ce45839562ad97bd7643342020-12-01T00:00:00Zhttps://jurnal.ugm.ac.id/ijc/article/view/57012https://doaj.org/toc/1411-9420https://doaj.org/toc/2460-1578Erlotinib, Afatinib, and WZ4002 are quinazoline derivative compounds and classified as first, second, and third-generation EGFR inhibitor. All inhibitors have been given directly to cancer patients for many years but find some resistance. These three compounds are candidates as the lead compound in designing a new inhibitor. This work aims to design a new potential quinazoline derivative as an EGFR inhibitor focused on the molecular docking result of the lead compound. The research method was started in building a pharmacophore model of the lead compound then used to design a new potential inhibitor by employing the AutoDock 4.2 program. Molecular dynamics simulation evaluates the interaction of all complexes using the Amber15 program. There are three new potential compounds (A1, B1, and C1) whose hydrogen bond interaction in the main catalytic area (Met769 residue). The Molecular Mechanics Generalized Born Surface Area (MM-GBSA) binding energy calculation shows that B1 and C1 compounds have lower binding energies than erlotinib as a positive control, which indicates that B1 and C1 are potential as EGFR inhibitor.Herlina RasyidBambang PurwonoHarno Dwi PranowoDepartment of Chemistry, Universitas Gadjah Madaarticlequinazolineegfrmolecular dockingmolecular dynamics simulationChemistryQD1-999ENIndonesian Journal of Chemistry, Vol 21, Iss 1, Pp 201-211 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	quinazoline egfr molecular docking molecular dynamics simulation Chemistry QD1-999
spellingShingle	quinazoline egfr molecular docking molecular dynamics simulation Chemistry QD1-999 Herlina Rasyid Bambang Purwono Harno Dwi Pranowo Design of New Quinazoline Derivative as EGFR (Epidermal Growth Factor Receptor) Inhibitor through Molecular Docking and Dynamics Simulation
description	Erlotinib, Afatinib, and WZ4002 are quinazoline derivative compounds and classified as first, second, and third-generation EGFR inhibitor. All inhibitors have been given directly to cancer patients for many years but find some resistance. These three compounds are candidates as the lead compound in designing a new inhibitor. This work aims to design a new potential quinazoline derivative as an EGFR inhibitor focused on the molecular docking result of the lead compound. The research method was started in building a pharmacophore model of the lead compound then used to design a new potential inhibitor by employing the AutoDock 4.2 program. Molecular dynamics simulation evaluates the interaction of all complexes using the Amber15 program. There are three new potential compounds (A1, B1, and C1) whose hydrogen bond interaction in the main catalytic area (Met769 residue). The Molecular Mechanics Generalized Born Surface Area (MM-GBSA) binding energy calculation shows that B1 and C1 compounds have lower binding energies than erlotinib as a positive control, which indicates that B1 and C1 are potential as EGFR inhibitor.
format	article
author	Herlina Rasyid Bambang Purwono Harno Dwi Pranowo
author_facet	Herlina Rasyid Bambang Purwono Harno Dwi Pranowo
author_sort	Herlina Rasyid
title	Design of New Quinazoline Derivative as EGFR (Epidermal Growth Factor Receptor) Inhibitor through Molecular Docking and Dynamics Simulation
title_short	Design of New Quinazoline Derivative as EGFR (Epidermal Growth Factor Receptor) Inhibitor through Molecular Docking and Dynamics Simulation
title_full	Design of New Quinazoline Derivative as EGFR (Epidermal Growth Factor Receptor) Inhibitor through Molecular Docking and Dynamics Simulation
title_fullStr	Design of New Quinazoline Derivative as EGFR (Epidermal Growth Factor Receptor) Inhibitor through Molecular Docking and Dynamics Simulation
title_full_unstemmed	Design of New Quinazoline Derivative as EGFR (Epidermal Growth Factor Receptor) Inhibitor through Molecular Docking and Dynamics Simulation
title_sort	design of new quinazoline derivative as egfr (epidermal growth factor receptor) inhibitor through molecular docking and dynamics simulation
publisher	Department of Chemistry, Universitas Gadjah Mada
publishDate	2020
url	https://doaj.org/article/b4af53d532ce45839562ad97bd764334
work_keys_str_mv	AT herlinarasyid designofnewquinazolinederivativeasegfrepidermalgrowthfactorreceptorinhibitorthroughmoleculardockinganddynamicssimulation AT bambangpurwono designofnewquinazolinederivativeasegfrepidermalgrowthfactorreceptorinhibitorthroughmoleculardockinganddynamicssimulation AT harnodwipranowo designofnewquinazolinederivativeasegfrepidermalgrowthfactorreceptorinhibitorthroughmoleculardockinganddynamicssimulation
_version_	1718392043610308608

Design of New Quinazoline Derivative as EGFR (Epidermal Growth Factor Receptor) Inhibitor through Molecular Docking and Dynamics Simulation

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