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.
Molecules. 2020 Feb 5;25(3):670. doi: 10.3390/molecules25030670.
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.
乙酰胆碱与阿尔茨海默病有关，众所周知，它有构象。每种构象发生中性水解的偏好尚未被考虑。在这项研究中，我们采用密度泛函计算来构建构象，并研究了它们在一步中性水解中的偏好。结果表明，在涉及七种乙酰胆碱构象（反应物）、四种过渡态结构和两种胆碱构象（产物）的十种可能水解途径中存在偏好。从结果中预测的七种乙酰胆碱构象中有三种证实了实验结果对构象稳定性的发现。我们认为，基于反应能量的一致性，实验结果中观察到了十种可能途径中的两种。最终，这项研究将强调在水解研究中考虑乙酰胆碱构象的重要性。
