\textit{In-silico} tuning of the nano-bio interface by molecular dynamics method: amyloid beta targeting with two-dimensional metal-organic frameworks

DOI10.1016/J.ENGANABOUND.2023.01.020MaRDI QIDQ6043975zbMATH OpenFDO

Authors Si Yuanlei, Zahra Jokar, Elham Khedri, Parisa Mohammadi Khanaman, Maryam Mohammadgholian, Mahbubeh Ghotbi, Sepehr Shafiee, Zhi Xiong Li, Mustafa Inc

Publication date 25 May 2023

Published in Engineering Analysis with Boundary Elements (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/J.ENGANABOUND.2023.01.020

zbMATH Keywords

Alzheimer's diseaseamyloid formationmetal-organic frameworksmicrofluidicmolecular dynamic simulationnanomedicine

Mathematics Subject Classification ID

Mathematical modeling or simulation for problems pertaining to biology (92-10) Medical applications (general) (92C50)

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(1)

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

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