Melatonin (N-acetyl-5-methoxytryptamine) is an endogenous neurohormone1 directly involved in the regulation of the sleep-wake cycle and is used for the treatment of sleep disorders, such as insomnia and decompensations caused by jet lag. Other benefits also extend to immunomodulatory and antioxidant effects and it seems to be able to prevent aging. Melatonin (MT) activities in therapeutic applications for cardiovascular and cardiac diseases are still under investigation, while it is confirmed that its usage as a potential therapeutic agent promotes neurogenesis and neuron survival in neurodegenerative diseases.
In the present study, a combined experimental and computational investigation was performed on the inclusion complex MT : β-CD, in which three potential molar ratios of MT : β-CD were explored (1 : 1, 2 : 1 and 1 : 2) to study all the possible complexation reactions. The complexation reaction was achieved using the Nano Spray Dryer technique and the samples were characterized by thermal analyses (thermogravimetry and differential scanning calorimetry) and FTIR spectroscopy. Furthermore, the in vitro release study of the MT was performed to roughly evaluate the strength of the host–guest interaction and to provide the quantity of MT left free over time. Models of these three complexes were designed and, after conformational research performed with xTB-CREST, the low-lying energy structures were reoptimized at the DFT level and vibrational frequencies were computed to simulate the corresponding IR spectra.
Riccardo Ferrero, Stefano Pantaleone, Cecilia Irene Gho, Gjylije Hoti, Francesco Trotta, Valentina Brunella and Marta Corno (2024) Unveiling the synergy: a combined experimental and theoretical study of β-cyclodextrin with melatonin. J. Mater. Chem. B, 2024,12, 4004-4017. https://doi.org/10.1039/D3TB02795C
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