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In-silico Drug Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Chalcone Substituted 9-Anilinoacridines as HER2 Inhibitors for Breast Cancer
2019
International Journal of Computational and Theoretical Chemistry
Due to their DNA-intercalating agents 9-aniliinoacridines play an important role as antitumor agents. A Series of some Chalcone substituted 9-aniliinoacridines 1a-x were designed for their anti-breast cancer activity. Molecular docking studies were performed by Glide module of Schrodinger suite-2016, targeted against Human epidermal growth factor receptor HER2 (PDB id-3PP0). In-silico ADMET screening by qikprop module and binding free energy by Prime-MMGBSA module also performed. Based on the
doi:10.11648/j.ijctc.20190701.12
fatcat:tr3p4hj7tzfnpnjazg4itfpxhy