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Role of Acetylcholinesterase in β-Amyloid Aggregation Studied by Accelerated Molecular Dynamics

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Abstract

Mechanisms of Alzheimer’s disease development are still under investigation. It was shown that acetylcholinesterase promotes aggregation of β-amyloid. Accelerated molecular dynamics simulations were performed to investigate molecular mechanisms of this process. Results showed that Aβ is strongly attracted to the surface of acetylcholinesterase and forms stable complexes. It was hypothesized that acetylcholinesterase serves as a nucleation center for propagation of β-amyloid aggregation.

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Acknowledgements

This research was supported by the subsidy of the Russian Government to support the Program of Competitive Growth of Kazan Federal University (PM), and molecular modeling work was supported by the Russian Science Foundation (project number 14-50-00014 to SL and KP). Authors are grateful to the M.V. Lomonosov State University Research Supercomputer Center [26] and to the Kazan Department of Joint Supercomputer Center of Russian Academy of Sciences—branch of Federal State Institution “Federal Scientific Research Institute for System Analysis of the Russian Academy of Sciences” for providing supercomputer time.

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Authors and Affiliations

  1. N.M. Emanuel Institute of Biochemical Physics of Russian Academy of Sciences, Kosygina Str., 4, Moscow, 119334, Russia

    Sofya V. Lushchekina & Ekaterina D. Kots

  2. A.E. Arbuzov Institute of Organic and Physical Chemistry of Russian Academy of Sciences, Arbuzov Str., 8, Kazan, 420088, Russia

    Sofya V. Lushchekina & Konstantin A. Petrov

  3. Chemistry Department, M.V. Lomonosov Moscow State University, Leninskie Gory, 1, Moscow, 119991, Russia

    Ekaterina D. Kots & Dana A. Novichkova

  4. Neuropharmacology Laboratory, Kazan Federal University, Kremlevskaia Str., 18, Kazan, 420000, Russia

    Konstantin A. Petrov & Patrick Masson

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  1. Sofya V. Lushchekina
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  2. Ekaterina D. Kots
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  3. Dana A. Novichkova
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  4. Konstantin A. Petrov
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  5. Patrick Masson
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Correspondence to Sofya V. Lushchekina.

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Lushchekina, S.V., Kots, E.D., Novichkova, D.A. et al. Role of Acetylcholinesterase in β-Amyloid Aggregation Studied by Accelerated Molecular Dynamics. BioNanoSci. 7, 396–402 (2017). https://doi.org/10.1007/s12668-016-0375-x

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  • DOI: https://doi.org/10.1007/s12668-016-0375-x

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