On the Interactions of Melatonin/β-Cyclodextrin Inclusion Complex: A Novel Approach Combining Efficient Semiempirical Extended Tight-Binding (xTB) Results with Ab Initio Methods
Melatonin (MT) is a molecule of paramount importance in all living organisms, due to its presence in many biological activities, such as circadian (sleep–wake cycle) and seasonal rhythms (reproduction, fattening, molting, etc.). Unfortunately, it suffers from poor solubility and, to be used as a dru...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-09-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/26/19/5881 |
| _version_ | 1797515910276186112 |
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| author | Riccardo Ferrero Stefano Pantaleone Massimo Delle Piane Fabrizio Caldera Marta Corno Francesco Trotta Valentina Brunella |
| author_facet | Riccardo Ferrero Stefano Pantaleone Massimo Delle Piane Fabrizio Caldera Marta Corno Francesco Trotta Valentina Brunella |
| author_sort | Riccardo Ferrero |
| collection | DOAJ |
| description | Melatonin (MT) is a molecule of paramount importance in all living organisms, due to its presence in many biological activities, such as circadian (sleep–wake cycle) and seasonal rhythms (reproduction, fattening, molting, etc.). Unfortunately, it suffers from poor solubility and, to be used as a drug, an appropriate transport vehicle has to be developed, in order to optimize its release in the human tissues. As a possible drug-delivery system, β-cyclodextrin (βCD) represents a promising scaffold which can encapsulate the melatonin, releasing when needed. In this work, we present a computational study supported by experimental IR spectra on inclusion MT/βCD complexes. The aim is to provide a robust, accurate and, at the same time, low-cost methodology to investigate these inclusion complexes both with static and dynamic simulations, in order to study the main actors that drive the interactions of melatonin with β-cyclodextrin and, therefore, to understand its release mechanism. |
| first_indexed | 2024-03-10T06:53:52Z |
| format | Article |
| id | doaj.art-3cc0d086354e4dfca5de34b7e9e10674 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T06:53:52Z |
| publishDate | 2021-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-3cc0d086354e4dfca5de34b7e9e106742023-11-22T16:34:01ZengMDPI AGMolecules1420-30492021-09-012619588110.3390/molecules26195881On the Interactions of Melatonin/β-Cyclodextrin Inclusion Complex: A Novel Approach Combining Efficient Semiempirical Extended Tight-Binding (xTB) Results with Ab Initio MethodsRiccardo Ferrero0Stefano Pantaleone1Massimo Delle Piane2Fabrizio Caldera3Marta Corno4Francesco Trotta5Valentina Brunella6Dipartimento di Chimica and Nanostructured Interfaces and Surfaces (NIS) Centre, Università degli Studi di Torino, via P. Giuria 7, IT-10125 Torino, ItalyDipartimento di Chimica and Nanostructured Interfaces and Surfaces (NIS) Centre, Università degli Studi di Torino, via P. Giuria 7, IT-10125 Torino, ItalyPolitecnico di Torino, Department of Applied Science and Technology (DISAT), Corso Duca degli Abruzzi, 24, 10129 Torino, ItalyDipartimento di Chimica and Nanostructured Interfaces and Surfaces (NIS) Centre, Università degli Studi di Torino, via P. Giuria 7, IT-10125 Torino, ItalyDipartimento di Chimica and Nanostructured Interfaces and Surfaces (NIS) Centre, Università degli Studi di Torino, via P. Giuria 7, IT-10125 Torino, ItalyDipartimento di Chimica and Nanostructured Interfaces and Surfaces (NIS) Centre, Università degli Studi di Torino, via P. Giuria 7, IT-10125 Torino, ItalyDipartimento di Chimica and Nanostructured Interfaces and Surfaces (NIS) Centre, Università degli Studi di Torino, via P. Giuria 7, IT-10125 Torino, ItalyMelatonin (MT) is a molecule of paramount importance in all living organisms, due to its presence in many biological activities, such as circadian (sleep–wake cycle) and seasonal rhythms (reproduction, fattening, molting, etc.). Unfortunately, it suffers from poor solubility and, to be used as a drug, an appropriate transport vehicle has to be developed, in order to optimize its release in the human tissues. As a possible drug-delivery system, β-cyclodextrin (βCD) represents a promising scaffold which can encapsulate the melatonin, releasing when needed. In this work, we present a computational study supported by experimental IR spectra on inclusion MT/βCD complexes. The aim is to provide a robust, accurate and, at the same time, low-cost methodology to investigate these inclusion complexes both with static and dynamic simulations, in order to study the main actors that drive the interactions of melatonin with β-cyclodextrin and, therefore, to understand its release mechanism.https://www.mdpi.com/1420-3049/26/19/5881melatoninβ-cyclodextrininclusion complexDFTmolecular dynamicsdrug-delivery system |
| spellingShingle | Riccardo Ferrero Stefano Pantaleone Massimo Delle Piane Fabrizio Caldera Marta Corno Francesco Trotta Valentina Brunella On the Interactions of Melatonin/β-Cyclodextrin Inclusion Complex: A Novel Approach Combining Efficient Semiempirical Extended Tight-Binding (xTB) Results with Ab Initio Methods Molecules melatonin β-cyclodextrin inclusion complex DFT molecular dynamics drug-delivery system |
| title | On the Interactions of Melatonin/β-Cyclodextrin Inclusion Complex: A Novel Approach Combining Efficient Semiempirical Extended Tight-Binding (xTB) Results with Ab Initio Methods |
| title_full | On the Interactions of Melatonin/β-Cyclodextrin Inclusion Complex: A Novel Approach Combining Efficient Semiempirical Extended Tight-Binding (xTB) Results with Ab Initio Methods |
| title_fullStr | On the Interactions of Melatonin/β-Cyclodextrin Inclusion Complex: A Novel Approach Combining Efficient Semiempirical Extended Tight-Binding (xTB) Results with Ab Initio Methods |
| title_full_unstemmed | On the Interactions of Melatonin/β-Cyclodextrin Inclusion Complex: A Novel Approach Combining Efficient Semiempirical Extended Tight-Binding (xTB) Results with Ab Initio Methods |
| title_short | On the Interactions of Melatonin/β-Cyclodextrin Inclusion Complex: A Novel Approach Combining Efficient Semiempirical Extended Tight-Binding (xTB) Results with Ab Initio Methods |
| title_sort | on the interactions of melatonin β cyclodextrin inclusion complex a novel approach combining efficient semiempirical extended tight binding xtb results with ab initio methods |
| topic | melatonin β-cyclodextrin inclusion complex DFT molecular dynamics drug-delivery system |
| url | https://www.mdpi.com/1420-3049/26/19/5881 |
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