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Identification of new BACE1 inhibitors using Pharmacophore and Molecular dynamics simulations approach.

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第一作者： Anantha Krishnan,Dhanabalan

第一单位： Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai 600025, India; Bioinformatics Infrastructure Facility, University of Madras, Guindy Campus, Chennai, India.

作者： Anantha Krishnan,Dhanabalan ^[1] ; Manish,Kesherwani ^[2] ; Devadasan,Velmurugan ^[2] ; Krishnasamy,Gunasekaran ^[3]

作者单位： Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai 600025, India; Bioinformatics Infrastructure Facility, University of Madras, Guindy Campus, Chennai, India. ^[1] Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai 600025, India. ^[2] Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai 600025, India; Bioinformatics Infrastructure Facility, University of Madras, Guindy Campus, Chennai, India. Electronic address: gunaunom@gmail.com. ^[3]

关键词 Alzheimer disease Binding free energy calculation Molecular dynamics Pharmacophore-based virtual screening (PBVS)β-Secretase (BACE1)