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A density-functional study of the conformational preference of acetylcholine in the neutral hydrolysis
Fadilla R.N.a,b, Rusydi F.a,c, Aisyah N.D.a,b, Khoirunisa V.a,b,d, Dipojono H.K.b, Ahmad F.e, Mudasir M.f, Puspitasari I.a
a Research Center for Quantum Engineering Design, Faculty of Science and Technology, Universitas Airlangga, Surabaya, 60115, Indonesia
b Department of Engineering Physics, Faculty of Industrial Engineering, Institut Teknologi Bandung, Bandung, 40132, Indonesia
c Precision Sciences and Technology and Applied Physics, Graduate School of Engineering, Osaka University, Suita, 565-0871, Japan
d Engineering Physics Study Program, Institut Teknologi Sumatera, Lampung Selatan, 35365, Indonesia
e Department of Physics, Faculty of Mathematics and Science, Institut Pertanian Bogor, Bogor, 16680, Indonesia
f Department of Chemistry, Faculty of Mathematics and Science, Universitas Gadjah Mada, Yogyakarta, 55281, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© 2020 by the authors.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.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Acetylcholine,Alzheimer Disease,Density Functional Theory,Humans,Hydrogen Bonding,Hydrolysis,Molecular Conformation,Neurotransmitter Agents,Synaptic Transmission,Thermodynamics[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Acetylcholine,Conformational preference,Density functional theory,Neutral hydrolysis[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text]Funding: This work was funded by Directorate General of Higher Education, Research, and Technology Ministry, Republic of Indonesia through National Collaboration Research grant number 563/UN3.14/LT/2018.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.3390/molecules25030670[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]