Computational insights about the dynamic behavior for the inclusion process of deprotonated and neutral aspirin in β-cyclodextrin

Relative Position and Relative Rotation in Supramolecular Systems through the Analysis of the Principal Axes of Inertia: Ferrocene/Cucurbit[7]uril and Ferrocenyl Azide/β-Cyclodextrin Case Studies

“…Focusing again on the Yahia and co-workers’ contribution, the visual inspection of the global minimum is made through the identification of some relevant distances, a traditional identification usually present in host–guest theoretical studies. − The use of a set of parameters discussed herein can serve as an additional tool in the discussion of the principal arrangements focused on a specific study. Beyond any identification, as proposed and discussed herein, the authors always have the option to address the complete coordinates of each arrangement investigated as the Supporting Information …”

Effect of temperature on the structure and drug-release behaviour of inclusion complex of β-cyclodextrin with cyclophosphamide: a molecular dynamics study

“…Notably, the b-CD molecule containing seven glucopyranose units has desirable features, such as cavity diameter and volume that allow for inclusion of many types of drugs (B6.0-6.5 Å; and B262 Å 3 , respectively) and relatively low cost of production owing to advances in synthetic technology. 11 In the past decade, extensive research on b-CDs and b-CD-drug complexes has been conducted via computer simulations [12][13][14][15][16][17][18] and experiments 14,[18][19][20][21][22][23][24][25] with the goal of developing new DDSs. For instance, a recent experimental study on the inclusion complex of Sulfobutyl-b-CD and Celastrol demonstrated that the formation of the inclusion complex enhances Celastrols intestinal permeability and stability under physiological and biological conditions.…”