Molecular recognition of aromatic carboxylic acids by hydroxypropyl-γ-cyclodextrin: experimental and theoretical evidence

Abstract

Inclusion complex formation of hydroxypropyl-γ-cyclodextrin with benzoic, nicotinic and isomeric aminobenzoic acids in water was studied by calorimetry, 1H NMR, densimetry and molecular modeling.

Inclusion complexes of norepinephrine with β-cyclodextrin, 18-crown-6 and cucurbit[7]uril: experimental and molecular dynamics study

“…6,[25][26][27][28][29][30] Furthermore, theoretical molecular modeling calculations, such as density functional theory calculations and molecular dynamics are usually used to shed the light on the molecular recognition mechanism and to delineate the structure of these complexes. 23,[31][32][33][34][35][36] Norepinephrine, NP, is a member of the catecholamine family of compounds known to possess pharmacological activities as neurotransmitters and hormones. It is used to treat cases of low blood pressure because as a stimulant of the sympathetic nervous system it increases the heart rate and blood pressure.…”

A computational study of the inclusion of β-cyclodextrin and nicotinic acid: DFT, DFT-D, NPA, NBO, QTAIM, and NCI-RDG studies

“…To enhance the solubility and protect this vitamin from external effects such as oxidation and structure modification, many works studied the inclusion of nicotinic acid with β-cyclodextrin (β-CD) [6,7,8]. In recent years, different researchers are interested [9,10] in the detailed description of β-cyclodextrin host-guest systems and inclusion driving forces using quantum mechanical methods such as semi-empirical and density functional theory (DFT) [11,12]. Guendouzi et al [13] investigate 1:1 encapsulation of NA with β-CD in the light of DFT using the Becke 97 method with D3 dispersion correction [14] and inspect complex proprieties taking into account the ionic form of NA.…”

Thermodynamic parameters for the complexation of water‐insoluble betulin derivatives with (2‐hydroxypropyl)‐γ‐cyclodextrin determined by phase‐solubility technique combined with capillary zone electrophoresis

“…Most of the papers available in the literature deal with the properties of complexes of natural CDs. Papers concerning complexes of various compounds with CD derivatives, especially with (2‐hydroxypropyl)‐γ‐cyclodextrin (HP‐γ‐CD), are not numerous .…”

“…The study of complexation in solutions requires knowledge of its thermodynamic parameters . A number of techniques are used to determine the thermodynamic parameters , including NMR , UV/Vis , fluorescence spectroscopy , calorimetry , phase‐solubility (PS) method with HPLC , and with UV/Vis spectrophotometry , RP–LC , CE , and others. CE is one of the modern techniques that allow studying the complexes into solutions.…”