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Updated: May 23, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Physical properties and molecular conformations of indole alkaloids and model protein interactions--theoretical vs.
Bojidarka Ivanova1, Michael Spiteller
1Institut für Umweltforschung (INFU) der Fakultät Chemie, Lehrstuhl für Umweltchemie und Analytische Chemie, Technische Universität Dortmund (TU Dortmund), Otto-Hahn-Strasse 6, D-44221 Dortmund, Germany. B.lvanova@infu.uni-dortmund.de
Abstract:
The physical properties and molecular structure of five natural indole alkaloids (IAs) and their interaction with protein targets have been studied, experimentally and theoretically. Electronic absorption (EAs) and CD spectroscopy, electrospray ionization (ESI) and matrix-assisted laser desorption/ionization (MALDI) mass spectrometry (MS), as well as imaging mass spectrometric techniques (IMS) were used, analyzing the isolated alkaloids and corresponding IAs/protein molecular complexes. Theoretical quantum chemical DFT calculations were also applied. The mechanism of their biological activity and structure-activity relationship as potential neurologically active compounds were studied, using the model interactions with 5HT2A receptors. The gas-phase stable molecular fragments of the IAs are discussed comparing the experimental mass spectrometric data and theoretical quantum chemical DFT calculations of the different molecular fragments of the IAs.
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