“…A detailed analysis of the figure 2 revealed that the orientation A always yields greater binding energies than the orientation B indicating that the host-guest inclusion complexes are preferentially formed by the orientation A fashion. Our simulated results agreed well with the experimental results obtained from Roy et al [35] . Figure 2 Geometry optimization of the molecules at M06-2X-/6-31+G(d) level of theory.…”
“…A detailed analysis of the figure 2 revealed that the orientation A always yields greater binding energies than the orientation B indicating that the host-guest inclusion complexes are preferentially formed by the orientation A fashion. Our simulated results agreed well with the experimental results obtained from Roy et al [35] . Figure 2 Geometry optimization of the molecules at M06-2X-/6-31+G(d) level of theory.…”
“…380 L mol −1 [13]. These values are in line with the binding constant of 1890 L mol −1 for a 1:1 CDP: β -CD complex obtained by Roy et al [2]. Recently, it has been demonstrated by NMR and computational studies that chloroquine is able to protrude both αand β-cyclodextrins, being that the stronger interaction occurs with the β-cyclodextrin [14].…”
Section: Introductionsupporting
confidence: 88%
“…Chloroquine diphosphate (CDP) is a 4-aminoquinoline-based drug with a broad spectrum of applications, including all types of malaria infections and averse to cell growth and/or inducing cell death in human leukemia K562 cell [1][2][3]. CDP is also indicated for the treatment of inflammatory diseases and rheumatoid arthritis [4,5].…”
Section: Introductionmentioning
confidence: 99%
“…However, this drug also shows some significant side effects [7]. These can be reduced by forming host-guest supramolecular compounds with cyclodextrins [2]. It is known that due to the amphiphilic behavior of cyclodextrins, supramolecular interactions mainly occur inside the hydrophobic CD's cavity with hydrophobic guests [8,9].…”
Mutual diffusion coefficients of chloroquine diphosphate (CDP) in aqueous solutions both without and with β-cyclodextrin (β-CD) were measured at concentrations from (0.0000 to 0.0100) mol dm−3 and 298.15 K, using the Taylor dispersion technique. Ternary mutual diffusion coefficients (Dik) measured by the same technique are reported for aqueous CDP + β-CD solutions at 298.15 K. The presence of β CD led to relevant changes in the diffusion process, as showed by nonzero values of the cross-diffusion coefficients, D12 and D21. β-CD concentration gradients produced significant co-current coupled flows of CDP. In addition, the effects of β-CD on the transport of CDP are assessed by comparing the binary diffusion coefficient of aqueous CDP solutions with the main diffusion coefficient (D11) measured for ternary {CDP(1) + β-CD(2)} solutions. These observations are supported by viscosity analysis. All data allow to have a better interpretation on the effect of cyclodextrin on the transport behavior of CDP.
“…Although chloroquine (CQ) and hydroxychloroquine (HCQ) are hydrophilic drugs (CQ: <0.01%, diphosphate> 5%, HCQ <0.03%,> 22%), their solubility and bioavailability can be further improved by βCD complexation [204]. Besides, the reduction in some side effects has also been reported.…”
The main antiviral drug-cyclodextrin interactions, changes in physicochemical and physiological properties of the most commonly used virucides are summarized. The potential complexation of antiviral molecules against the SARS-Cov2 also pointed out the lack of detailed information in designing effective and general medicines against viral infections. The principal problem of the current molecules is the 3D structures of the currently active compounds. Improving the solubility or bioavailability of antiviral molecules is possible, however, there is no universal solution, and the complexation experiments dominantly use the already approved cyclodextrin derivatives. This review discusses the basic properties of the different cyclodextrin derivatives, their potential in antiviral formulations, and the prevention and treatment of viral infections. The biologically active new cyclodextrin derivatives are also discussed.
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