On the interactions of melatonin/β-cyclodextrin inclusion complex: A novel approach combining efficient semiempirical extended tight-binding (xtb) results with ab initio methods
| Autor: | Valentina Giovanna Brunella, Massimo Delle Piane, Stefano Pantaleone, Marta Corno, Francesco Trotta, Riccardo Ferrero, Fabrizio Caldera |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Ab initio
Pharmaceutical Science Molecular dynamics Molecular Dynamics Simulation DFT Drug-delivery system Inclusion complex Melatonin β-cyclodextrin Computational Biology Humans Solubility beta-Cyclodextrins Drug Delivery Systems Article Analytical Chemistry QD241-441 Tight binding Computational chemistry Drug Discovery medicine Molecule Physical and Theoretical Chemistry chemistry.chemical_classification Cyclodextrin Chemistry Organic Chemistry Chemistry (miscellaneous) Seasonal rhythms Molecular Medicine medicine.drug |
| Zdroj: | Molecules Volume 26 Issue 19 Molecules, Vol 26, Iss 5881, p 5881 (2021) |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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