Host flexibility and space filling in supramolecular complexation of cyclodextrins: A free-energy-oriented approach

Cova, Tânia F.G.G.; Milne, Bruce F.; Pais, Alberto A. C. C.

doi:10.1016/j.carbpol.2018.10.009

Cited by 18 publications

(15 citation statements)

References 120 publications

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“…On the other hand, certain oligosaccharides, in particular cyclodextrins, offer more sites for pollutant molecule adsorption. Due to the hydrophobic cavity of cyclodextrins, host-guest assemblies, mainly based on hydrophobic interactions, may occur [14,[21][22][23]. It should, however, be stressed that not only amphiphilic or hydrophobic compounds interact with cyclodextrins.…”

Section: Cyclodextrin-based Polymers In Pollutant Removalmentioning

confidence: 99%

Cyclodextrin Polymers and Cyclodextrin-Containing Polysaccharides for Water Remediation

et al. 2021

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Chemical pollution of water has raised great concerns among citizens, lawmakers, and nearly all manufacturing industries. As the legislation addressing liquid effluents becomes more stringent, water companies are increasingly scrutinized for their environmental performance. In this context, emergent contaminants represent a major challenge, and the remediation of water bodies and wastewater demands alternative sorbent materials. One of the most promising adsorbing materials for micropolluted water environments involves cyclodextrin (CD) polymers and cyclodextrin-containing polysaccharides. Although cyclodextrins are water-soluble and, thus, unusable as adsorbents in aqueous media, they can be feasibly polymerized by using different crosslinkers such as epichlorohydrin, polycarboxylic acids, and glutaraldehyde. Likewise, with those coupling agents or after substituting hydroxyl groups with more reactive moieties, cyclodextrin units can be covalently attached to a pre-existing polysaccharide. In this direction, the functionalization of chitosan, cellulose, carboxymethyl cellulose, and other carbohydrate polymers with CDs is vastly found in the literature. For the system containing CDs to be used for remediation purposes, there are benefits from a synergy that arises from (i) the ability of CD units to interact selectively with a broad spectrum of molecules, forming inclusion complexes and higher-order supramolecular assemblies, (ii) the functional groups of the crosslinker comonomers, (iii) the three-dimensional structure of the crosslinked network, and/or (iv) the intrinsic characteristics of the polysaccharide backbone. In view of the most recent contributions regarding CD-based copolymers and CD-containing polysaccharides, this review discusses their performance as adsorbents in micropolluted water environments, as well as their interaction patterns, addressing the influence of their structural and physicochemical properties and their functionalization.

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Section: Cyclodextrin-based Polymers In Pollutant Removalmentioning

confidence: 99%

Cyclodextrin Polymers and Cyclodextrin-Containing Polysaccharides for Water Remediation

et al. 2021

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“…MD simulations were performed using the GROMACS package (version 4.6.5) 31 and the all atom amber99sb force field 32 , under periodic boundary conditions, and with a NPT ensemble, see 33 . TIP3P waters were employed for modelling aqueous solvation.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…The occurrence and strength of noncovalent interactions are inferred, respectively, when δg inter > 0, and by the magnitude of the descriptor at a point in space. were extracted from the ensemble of structures at the equilibrium state, sampled during the MD simulations (100 ns of production run), using the clustering procedure described in 33 .…”

Section: Simulation Detailsmentioning

confidence: 99%

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Hierarchical design of hyaluronic acid-peptide constructs for glioblastoma targeting: Combining insights from NMR and molecular dynamics simulations

Mendes

Cova

Ramos

et al. 2020

Journal of Molecular Liquids

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This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.

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“…Inclusion complexes are molecular associations involving only non-covalent bonds in which one molecule known as host possesses a cavity that can admit 'guest' (drug) molecules (Brown et al, 1991). Cyclodextrins (CDs) are a class of carbohydrates that are known to form inclusion complexes and hence are of pharmaceutical interest as hosts for developing multifunctional nanostructures (Cova et al, 2019), to enhance the solubility, stability, safety and bioavailability of drug molecules (Rasheed et al, 2008).…”

Section: Introductionmentioning

confidence: 99%

Complex forming behaviour of α, β and γ-cyclodextrins with varying size probe particles in silico

Nelumdeniya

Ranatunga

2021

Ceylon J. Sci.

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Host flexibility and space filling in supramolecular complexation of cyclodextrins: A free-energy-oriented approach

Cited by 18 publications

References 120 publications

Cyclodextrin Polymers and Cyclodextrin-Containing Polysaccharides for Water Remediation

Cyclodextrin Polymers and Cyclodextrin-Containing Polysaccharides for Water Remediation

Hierarchical design of hyaluronic acid-peptide constructs for glioblastoma targeting: Combining insights from NMR and molecular dynamics simulations

Complex forming behaviour of <em>α</em>, <em>β</em> and <em>γ</em>-cyclodextrins with varying size probe particles <em>in silico</em>

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