How areN-methylcarbamates encapsulated by β-cyclodextrin: insight into the binding mechanism

Abstract

Guest molecules containing chromophore groups encapsulated by β-cyclodextrin (β-CD) generate circular dichroism (CD) signal, which enables a preliminary prediction of their binding modes. However, the accurate determination of the representative...

Unveiling the synergy: a combined experimental and theoretical study of β-cyclodextrin with melatonin

“…Previous studies have focused on the host–guest interactions established between a drug and a CD with the employment of combined DFT methodology and experimental techniques, that corroborate the importance of the deep synergy between the theory and experiment. For example, the interactions between β-CD and N -methylcarbamates, 42 neochlorogenic and chlorogenic acids, 43 piroxicam, 44 olsalazine, 45 permethrin 46 and proline 47 have been studied employing infrared, Raman 46 and UV-Vis spectroscopies, 42,45,47 X-ray diffraction, 43 circular dichroism 42 and scanning electron microscopy, 44 always combined with a computational counterpart, shedding light on the complexation mechanism, on the diverse host–guest conformations, and on the assignment of the bands in the different spectroscopies. Many computational standalone works provide results on the HOMO–LUMO orbitals and how they are modified by the complexation phenomenon, the binding energies of the host–guest system and structural information such as the hydrogen bonds distribution either of the CD alone or of the inclusion complex.…”

Exploration of the Conformational Scenario for α-, β-, and γ-Cyclodextrins in Dry and Wet Conditions, from Monomers to Crystal Structures: A Quantum-Mechanical Study

“…In recent years, CDs have received much attention from the scientific community in a wider variety of applicative fields: in cosmetics [9][10][11] and in the food industry for odor and taste control [12][13][14][15][16]; in the environmental sector for heavy metal and pollutant removal [17][18][19][20][21][22]; and in the chemical/pharmaceutical sector as Drug Delivery Systems (DDS), i.e., high-performance carrier materials to deliver an established amount of drug to the targeted site within a specific period of time [6,[23][24][25][26][27][28]. In the last decade, many computational works have been conducted aiming at an atomistic interpretation of the inclusion and release processes for several different guest molecules [29][30][31][32][33][34][35][36], such as amino acids [37][38][39], vitamins [40], unsaturated acids [41], and antioxidants molecules [42]. The broad applicability of the CD molecule is due to its very versatile properties: it can form 1:1, 2:1, and 2:2 type complexes (even if other ratios are also possible [43]), adapting itself to the size and properties of the guest molecule, by either complexing the guest dimers of small molecules or forming host dimers with large guest molecules [44].…”