Cyclomaltoheptaose (β-cyclodextrin) and hydroxyethyl-substituted β-cyclodextrin inclusion complex formation with chlorogenic acid: solvent effects on inclusion complex stability

1995 ◽  
Vol 269 (2) ◽  
pp. 201-216 ◽  
Author(s):  
Peter L. Irwin ◽  
Janine N. Brouillette ◽  
Kevin B. Hicks
Keyword(s):  
Complex Formation ◽  
Inclusion Complex ◽  
Chlorogenic Acid ◽  
Solvent Effects ◽  
Complex Stability ◽  
Inclusion Complex Formation ◽  
Cyclodextrin Inclusion ◽  
Cyclodextrin Inclusion Complex

scholarly journals Molecular Dynamics Study of the Factors Influencing the β-Cyclodextrin Inclusion Complex Formation of the Isomers of Linear Molecules

2017 ◽  
Vol 2017 ◽  
pp. 1-9
Author(s):  
E. Alvira
Keyword(s):  
Molecular Dynamics ◽  
Complex Formation ◽  
Inclusion Complex ◽  
Size Composition ◽  
Dynamics Simulation ◽  
Inclusion Complex Formation ◽  
Cyclodextrin Inclusion ◽  
Preferential Binding ◽  
Linear Molecules ◽  
Cyclodextrin Inclusion Complex

The influence of the size, composition, and atomic distribution of linear guests on β-cyclodextrin inclusion complex formation is clarified by means of a molecular dynamics simulation at constant temperature. The intermolecular energy is modelled by a Lennard-Jones potential, where the molecular composition is represented by various parameters and by a continuum description of the guest and cavity walls. It is concluded that the parameters related to the atomic size require minimum values for the confinement of linear molecules inside the cavity. The isomer with optimal affinity for β-cyclodextrin as predicted by the free energy presents an asymmetrical molecular structure, and the position probability density shows that the isomer tends to insert the portion with largest atoms into the cavity, although the preferential binding site of the guest is not always located in regions of the host with maximum discriminatory power.

A detailed computational study on binding of kinase inhibitors into β-cyclodextrin: inclusion complex formation

2021 ◽  
Author(s):  
Maryam Faraj Pour Mojdehi ◽  
Mokhtar Ganjali Koli ◽  
Mahsa Dolatkhah Ouch Bolagh ◽  
Mina Ghane Gardeh ◽  
Seyed Majid Hashemianzadeh
Keyword(s):  
Complex Formation ◽  
Inclusion Complex ◽  
Kinase Inhibitors ◽  
Computational Study ◽  
Aqueous Solubility ◽  
Inclusion Complex Formation ◽  
Cyclodextrin Inclusion ◽  
Cyclodextrin Inclusion Complex

It is well known that the limited aqueous solubility of some drugs often reduces their bioavailability to targets.

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