A theoretical investigation on the encapsulation process of mepivacaine into β-cyclodextrin

Primary vs secondary: Directionalized guest coordination in β-cyclodextrin derivatives

“…As the portal size of β-CD is compatible with most pharmacologically active molecules, this member is often recognized as a promising host partner suitable for a number of drug-like molecules. [5][6][7][8] Molecular encapsulation of drugs in CD hosts can overcome various difficulties in the formulation of drug delivery systems, e.g., poor aqueous solubility of drug, poor bioavailability, and sensitivity to destructing factors. 9,10 Sometimes the prototype CD (e.g., β-CD) does not fulfill the intended use.…”

On the Interactions of Melatonin/β-Cyclodextrin Inclusion Complex: A Novel Approach Combining Efficient Semiempirical Extended Tight-Binding (xTB) Results with Ab Initio Methods

“…Most of the pharmacologically active molecules have comparable molecular sizes, compatible with the dimension of the β-cyclodextrin cavity. With a height of 7.8 Å and a diameter of the internal cavity of about 7.5 Å [ 18 ], β-cyclodextrin is often the perfect host partner for a certain number of guest molecules of biological interest [ 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 ].…”

“…More recently, DFT methods have become the method of choice in computational chemistry because, at a reasonable computational cost, they are able to provide accurate geometrical parameters, properties, such as IR spectra, and complexation energies for a wide variety of systems, including organic systems. Therefore, they were used extensively to study these host–guest partners [ 20 , 22 , 38 , 39 , 40 ], often accompanied by experimental techniques, showing a good agreement, in particular between experimental and calculated IR spectra [ 21 , 24 , 41 ]. In recent years, to increase the complexity and realism of the studied systems, DFT methods have been often replaced by cheaper semi-empirical and force-field-based methods.…”

Host Dynamics under General-Purpose Force Fields

“…Their glucose units have many donors and acceptors for hydrogen bonds and hold a hydrophobic cavity encapsulating drug-like molecules. Among the bio-safe species with 6–8 repeating units (i.e., α-, β- and γ-CD forms), the 7-unit β-CD is of the highest popularity due to the compatibility of its portal size with most pharmacologically active molecules [ 65 , 66 , 67 , 68 ]. In practical applications, the prototype CD does not often fulfill the intended usage, and chemical modifications are introduced to fine-tune the physiochemical properties of the macrocyclic container.…”