A DENSITY-FUNCTIONAL STUDY ON THE CONFORMATIONAL PREFERENCE OF ACETYLCHOLINE IN THE NEUTRAL HYDROLYSIS

• Main Author: Nur Fadilla, Rizka
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/46709
• Institution: Institut Teknologi Bandung

Acetylcholine (ACh+), which is associated with Alzheimer’s Disease, is widely known to have conformers. The preference of each ACh+ conformer to undergo neutral hydrolysis is yet to be considered. This thesis determines the preference of each ACh+conformer in the neutral hydrolysis based on density-functional calculations and one-step mechanism reaction model. The results show the preferences of the ACh+conformers in ten possible hydrolysis pathways. The pathways involve seven ACh+ conformers in the initial state, four transition state structures, and two choline conformers in the final state. The stability of three out of the seven ACh+conformers predicted from our results has been confirmed experimentally. This thesis suggests two out of the ten hydrolysis pathways were observed in the experimental study due to their agreeing in reaction energy. The two pathways involve ACh+ conformers: trans, gauche, trans and trans, trans, trans. This thesis emphasizes the importance of considering ACh+ conformers in its neutral hydrolysis study.