Ahmed M.Sadek M.M.Serrya R.A.Kafafy A.-H.N.Abouzid K.A.Wang F.EChemistry LaboratoryFaculty of Life and Social SciencesSwinburne University of TechnologyMelbourneVIC 3122Australia; Pharmaceutical Organic ChemistryFaculty of PharmacyMSA UniversityEgypt; Pharmaceutical Chemistry DepartmentFaculty of PharmacyAin Shams UniversityCairo 11566Egypt; Pharmaceutical Organic Chemistry DepartmentFaculty of PharmacyAssiut UniversityEgypt2020-01-092020-01-09201310933263https://doi.org/10.1016/j.jmgm.2012.12.001PubMed ID 23353584https://t.ly/BXJPnScopusIn 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.EnglishAMBERHER2Molecular dynamicsProtein kinaseQM/MM scoringActive compoundsActive siteAnticancer drugChemotherapeutic agentsHER2Human epidermal growth factorInduced fitMD simulationProtein kinaseQM/MM scoringScoring functionsStability parametersAmberComputer simulationProteinsMolecular dynamicsepidermal growth factor receptor 2epidermal growth factor receptor kinase inhibitorarticledrug activitydrug bindingdrug stabilitydrug structuredrug synthesismolecular dockingmolecular dynamicspriority journalscoring systemAntineoplastic AgentsDrug DesignHumansLigandsModels, MolecularProtein BindingQuantum TheoryReceptor, erbB-2Structure-Activity RelationshipArticlehttps://doi.org/10.1016/j.jmgm.2012.12.001PubMed ID 23353584