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

卷:26

Valentina Brunella¹  Fabrizio Caldera¹  Francesco Trotta¹  Marta Corno¹  Stefano Pantaleone¹  Riccardo Ferrero¹  Massimo Delle Piane² 

[1] Dipartimento di Chimica and Nanostructured Interfaces and Surfaces (NIS) Centre, Università degli Studi di Torino, via P. Giuria 7, IT-10125 Torino, Italy;

[2] Politecnico di Torino, Department of Applied Science and Technology (DISAT), Corso Duca degli Abruzzi, 24, 10129 Torino, Italy;

关键词: melatonin;    β-cyclodextrin;    inclusion complex;    DFT;    molecular dynamics;    drug-delivery system;   

DOI  :  10.3390/molecules26195881

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown