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A Density-Functional Study of the Conformational Preference of Acetylcholine in the Neutral Hydrolysis

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Research Center for Quantum Engineering Design, Faculty of Science and Technology, Universitas Airlangga, Jl. Mulyorejo, Surabaya 60115, Indonesia
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Department of Engineering Physics, Faculty of Industrial Engineering, Institut Teknologi Bandung, Bandung 40132, Indonesia
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Department of Physics, Faculty of Science and Technology, Universitas Airlangga, Jl. Mulyorejo, Surabaya 60115, Indonesia
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Precision Sciences & Technology and Applied Physics, Graduate School of Engineering, Osaka University, Suita 565-0871, Japan
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Engineering Physics Study Program, Institut Teknologi Sumatera, Jl. Terusan Ryacudu, Lampung Selatan 35365, Indonesia
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Department of Physics, Faculty of Mathematics and Science, Institut Pertanian Bogor, Bogor 16680, Indonesia
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Department of Chemistry, Faculty of Mathematics and Science, Universitas Gadjah Mada, Yogyakarta 55281, Indonesia
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Information System Study Program, Faculty of Science and Technology, Universitas Airlangga, Jl. Mulyorejo, Surabaya 60115, Indonesia
*
Author to whom correspondence should be addressed.
Visiting Researcher at Osaka University, Japan.
Molecules 2020, 25(3), 670; https://doi.org/10.3390/molecules25030670
Received: 27 October 2019 / Revised: 24 January 2020 / Accepted: 29 January 2020 / Published: 5 February 2020
(This article belongs to the Section Computational and Theoretical Chemistry)
Acetylcholine, which is associated with Alzheimer’s disease, is widely known to have conformers. The preference of each conformer to undergo neutral hydrolysis is yet to be considered. In this study, we employed density-functional calculations to build the conformers and investigated their preference in one-step neutral hydrolysis. The results showed the preference in ten possible hydrolysis pathways involving seven acetylcholine conformers (reactant), four transition state structures, and two choline conformers (product). Three out of the seven acetylcholine conformers predicted from the results confirmed experimental findings on the conformers stability. We suggested that two out of ten possible pathways were observed in the experimental results based on agreement in reaction energy. Eventually, this study will emphasize the importance of considering acetylcholine conformers in its hydrolysis study. View Full-Text
Keywords: acetylcholine; conformational preference; density functional theory; neutral hydrolysis acetylcholine; conformational preference; density functional theory; neutral hydrolysis
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MDPI and ACS Style

Fadilla, R.N.; Rusydi, F.; Aisyah, N.D.; Khoirunisa, V.; Dipojono, H.K.; Ahmad, F.; Mudasir, M.; Puspitasari, I. A Density-Functional Study of the Conformational Preference of Acetylcholine in the Neutral Hydrolysis. Molecules 2020, 25, 670.

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