Rizka N. Fadilla, Febdian Rusydi, Nufida D. Aisyah, Vera Khoirunisa, Hermawan K. Dipojono, Faozan Ahmad, Mudasir Mudasir, Ira Puspitasari
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. © 2020 by the authors.
Research Center for Quantum Engineering Design, Faculty of Science and Technology, Universitas Airlangga, Jl. Mulyorejo, Surabaya, 60115, Indonesia; Department of Engineering Physics, Faculty of Industrial Engineering, Institut Teknologi Bandung, Bandung, 40132, Indonesia; Department of Physics, Faculty of Science and Technology, Universitas Airlangga, Jl. Mulyorejo, Surabaya, 60115, Indonesia; Precision Sciences and Technology and Applied Physics, Graduate School of Engineering, Osaka University, Suita, 565-0871, Japan; Engineering Physics Study Program, Institut Teknologi Sumatera, Jl. Terusan Ryacudu, Lampung Selatan, 35365, Indonesia; Department of Physics, Faculty of Mathematics and Science, Institut Pertanian Bogor, Bogor, 16680, Indonesia; Department of Chemistry, Faculty of Mathematics and Science, Universitas Gadjah Mada, Yogyakarta, 55281, Indonesia; Information System Study Program, Faculty of Science and Technology, Universitas Airlangga, Jl. Mulyorejo, Surabaya, 60115, Indonesia; Osaka University, Japan