Computational modeling of capillary electrophoretic behavior of primary amines using dual system of 18-crown-6 and β-cyclodextrin

Study on the separation of ofloxacin enantiomers by hydroxyl-propyl-β-cyclodextrin as a chiral selector in capillary electrophoresis: a computational approach

“…Semiempirical methods are attracting lots of attention in the simulation of CD-inclusion compounds due to their reasonable accuracy and less computational demands. These studies were directed to unravel the nature of interaction between the host and the guest molecules to help in understanding the mechanism of complexation [4,18,[22][23][24][25][27][28][29][30][31]. These calculations have also been used to investigate the mechanistic characteristics of chiral recognition using supramolecular systems.…”

“…The methods employed include molecular mechanics, molecular dynamics, semiempirical methods and density functional theory calculations [4,[18][19][20][21][22][23][24][25][26]. Semiempirical methods are attracting lots of attention in the simulation of CD-inclusion compounds due to their reasonable accuracy and less computational demands.…”

“…Therefore, the mobilities of free enantiomers are expected to be equal. However, complexation of these enantiomers may result in differences in shapes and net charges of the formed complexes due to the subtle differences in the fit of the guest molecules inside the cavity of the host [13][14][15][16][17][18]. Moreover, the time spent by enantiomer molecules inside the host is related to the strength of intermolecular interactions between the host and guests.…”

Supramolecular interaction of gemifloxacin and hydroxyl propyl β-cyclodextrin spectroscopic characterization, molecular modeling and analytical application

“…Moreover, these supramolecular structures can be used as carriers of active substances in biological systems and to retard the release of active substances from the pharmaceutical matrix and in various branches of analytical chemistry [5,6]. From an analytical point of view the formation of inclusion complexes allows, to improve fluorescence intensity [7][8][9][10][11][12] and induce chiral separation in capillary electrophoresis (CE) [13][14][15]. Analysts have used this property of CDs, and many methods based on the enhanced fluorescence of the inclusion complexes with CDs were used for the determination of several pharmaceutical drugs [16][17][18][19].…”

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

“…A well-known experimental finding is the existence of an appropriate size of the guest to reach maximum binding affinity in each CD [4][5][6][7], but there is no theoretical justification for this result and the factors influencing this affinity are not known. CDs and their inclusion complexes have been theoretically studied using different computational methods: molecular mechanics (MM) [8,9], molecular dynamics (MD) [6,10], and Monte Carlo simulations (MC) [11,12], where all the atoms of both CDs and guest molecules have been described.…”