Exploration of synthetic multifunctional amides as new therapeutic agents for Alzheimer's disease through enzyme inhibition, chemoinformatic properties, molecular docking and dynamic simulation insights

DOI10.1016/j.jtbi.2018.09.018zbMath1406.92303OpenAlexW2892361911WikidataQ91651038 ScholiaQ91651038MaRDI QIDQ1712847

Peng Zhang

Publication date: 1 February 2019

Published in: Journal of Theoretical Biology (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jtbi.2018.09.018

zbMATH Keywords

dynamic simulationAlzheimer's diseasemolecular docking2-bromoacetylbromide2-furyl(1-piperazinyl)methanoneacetyl and butyryl-cholinesterases

Mathematics Subject Classification ID

Neural biology (92C20) Kinetics in biochemical problems (pharmacokinetics, enzyme kinetics, etc.) (92C45) Medical applications (general) (92C50) Biochemistry, molecular biology (92C40)

Uses Software

• Gromacs
• Chimera
• VADAR
• PyRx

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