Assessment of new anti-HER2 ligands using combined docking, QM/MM scoring and MD simulation

Ahmed M.; Sadek M.M.; Serrya R.A.; Kafafy A.-H.N.; Abouzid K.A.; Wang F.

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dc.contributor.author	Ahmed M.
dc.contributor.author	Sadek M.M.
dc.contributor.author	Serrya R.A.
dc.contributor.author	Kafafy A.-H.N.
dc.contributor.author	Abouzid K.A.
dc.contributor.author	Wang F.
dc.contributor.other	EChemistry Laboratory
dc.contributor.other	Faculty of Life and Social Sciences
dc.contributor.other	Swinburne University of Technology
dc.contributor.other	Melbourne
dc.contributor.other	VIC 3122
dc.contributor.other	Australia; Pharmaceutical Organic Chemistry
dc.contributor.other	Faculty of Pharmacy
dc.contributor.other	MSA University
dc.contributor.other	Egypt; Pharmaceutical Chemistry Department
dc.contributor.other	Faculty of Pharmacy
dc.contributor.other	Ain Shams University
dc.contributor.other	Cairo 11566
dc.contributor.other	Egypt; Pharmaceutical Organic Chemistry Department
dc.contributor.other	Faculty of Pharmacy
dc.contributor.other	Assiut University
dc.contributor.other	Egypt
dc.date.accessioned	2020-01-09T20:42:27Z
dc.date.available	2020-01-09T20:42:27Z
dc.date.issued	2013
dc.identifier.issn	10933263
dc.identifier.other	https://doi.org/10.1016/j.jmgm.2012.12.001
dc.identifier.other	PubMed ID 23353584
dc.identifier.uri	https://t.ly/BXJPn
dc.description	Scopus
dc.description.abstract	In the development of new anti-cancer drugs to tackle the problem of resistance to current chemotherapeutic agents, a new series of anti-HER2 (human epidermal growth factor receptors 2) agents has been synthesized and investigated using different computational methods. Although non-selective, the most active inhibitor in the new series shows higher activity toward HER2 than EGFR. The induced fit docking protocol (IFD) is performed to find possible binding poses of the new inhibitors in the active site of the HER2 receptor. Molecular dynamic simulations of the inhibitor-protein complexes for the two most active compounds from the new series are carried out. Simulations stability is checked using different stability parameters. Different scoring functions are employed. � 2012 Elsevier Inc.	en_US
dc.description.uri	https://www.scimagojr.com/journalsearch.php?q=24621&tip=sid&clean=0
dc.language.iso	English	en_US
dc.relation.ispartofseries	Journal of Molecular Graphics and Modelling
dc.relation.ispartofseries	40
dc.subject	AMBER	en_US
dc.subject	HER2	en_US
dc.subject	Molecular dynamics	en_US
dc.subject	Protein kinase	en_US
dc.subject	QM/MM scoring	en_US
dc.subject	Active compounds	en_US
dc.subject	Active site	en_US
dc.subject	Anticancer drug	en_US
dc.subject	Chemotherapeutic agents	en_US
dc.subject	HER2	en_US
dc.subject	Human epidermal growth factor	en_US
dc.subject	Induced fit	en_US
dc.subject	MD simulation	en_US
dc.subject	Protein kinase	en_US
dc.subject	QM/MM scoring	en_US
dc.subject	Scoring functions	en_US
dc.subject	Stability parameters	en_US
dc.subject	Amber	en_US
dc.subject	Computer simulation	en_US
dc.subject	Proteins	en_US
dc.subject	Molecular dynamics	en_US
dc.subject	epidermal growth factor receptor 2	en_US
dc.subject	epidermal growth factor receptor kinase inhibitor	en_US
dc.subject	article	en_US
dc.subject	drug activity	en_US
dc.subject	drug binding	en_US
dc.subject	drug stability	en_US
dc.subject	drug structure	en_US
dc.subject	drug synthesis	en_US
dc.subject	molecular docking	en_US
dc.subject	molecular dynamics	en_US
dc.subject	priority journal	en_US
dc.subject	scoring system	en_US
dc.subject	Antineoplastic Agents	en_US
dc.subject	Drug Design	en_US
dc.subject	Humans	en_US
dc.subject	Ligands	en_US
dc.subject	Models, Molecular	en_US
dc.subject	Protein Binding	en_US
dc.subject	Quantum Theory	en_US
dc.subject	Receptor, erbB-2	en_US
dc.subject	Structure-Activity Relationship	en_US
dc.title	Assessment of new anti-HER2 ligands using combined docking, QM/MM scoring and MD simulation	en_US
dc.type	Article	en_US
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dcterms.source	Scopus
dc.identifier.doi	https://doi.org/10.1016/j.jmgm.2012.12.001
dc.identifier.doi	PubMed ID 23353584
dc.Affiliation	October University for modern sciences and Arts (MSA)