Dataset Information

Encapsulation Using Plant Proteins: Thermodynamics and Kinetics of Wetting for Simple Zein Coacervates.

ABSTRACT: Traditionally, complex coacervates of oppositely charged biopolymers have been used to form coatings around oil droplets for encapsulation of oil-soluble payloads. However, many proteins can form coacervates by themselves under certain conditions. Here, we revisit the well-known simple coacervates of prolamins such as zein in mixed solvents to explore whether they can be used for plant-based encapsulation systems. We show that, for zein in mixed water/propylene glycol (PG) solvents, we can encapsulate limonene droplets but only under specific conditions. We illustrate that this limitation is due to the very different physical properties of the simple zein coacervates as compared to those of the more extensively studied complex coacervates. Droplets of simple coacervates of zein can carry a significant net charge, whereas complex coacervates are usually close to being charge-balanced. In particular, we demonstrate that the spreading of zein coacervates at the interface of the droplets is thermodynamically favorable due to their extremely low interfacial tensions in both the dispersed (?0.24 mN/m) and oil phases (?0.68 mN/m), but the kinetics of coacervate droplet deposition and the interactions among coacervate droplets that oppose coacervate droplet coalescence are highly pH-dependent, leading to a sharp pH optimum (around pH 8) for capsule formation.

SUBMITTER: Li X

PROVIDER: S-EPMC7252898 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature

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Publications

Encapsulation Using Plant Proteins: Thermodynamics and Kinetics of Wetting for Simple Zein Coacervates.

Li Xiufeng X Erni Philipp P van der Gucht Jasper J de Vries Renko R

ACS applied materials & interfaces 20200317 13

Traditionally, complex coacervates of oppositely charged biopolymers have been used to form coatings around oil droplets for encapsulation of oil-soluble payloads. However, many proteins can form coacervates by themselves under certain conditions. Here, we revisit the well-known simple coacervates of prolamins such as zein in mixed solvents to explore whether they can be used for plant-based encapsulation systems. We show that, for zein in mixed water/propylene glycol (PG) solvents, we can encap ...[more]

PMID: 32119509

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Project description:The encapsulation of molecular guests into supramolecular hosts is a complex molecular recognition process in which the guest displaces the solvent from the host cavity, while the host deforms to let the guest in. An atomistic description of the association would provide valuable insights on the physicochemical properties that guide it. This understanding may be used to design novel host assemblies with improved properties (i.e., affinities) toward a given class of guests. Molecular simulations may be conveniently used to model the association processes. It is thus of interest to establish efficient protocols to trace the encapsulation process and to predict the associated magnitudes ΔGbind and ΔGbind⧧. Here, we report the calculation of the Gibbs energy barrier and Gibbs binding energy by means of explicit solvent molecular simulations for the [Ga4L6]12- metallocage encapsulating a series of cationic molecules. The ΔGbind⧧ for encapsulation was estimated by means of umbrella sampling simulations. The steps involved were identified, including ion-pair formation and naphthalene rotation (from L ligands of the metallocage) during the guest's entrance. The ΔGbind values were computed using the attach-pull-release method. The results reveal the sensitivity of the estimates on the force field parameters, in particular on atomic charges, showing that higher accuracy is obtained when charges are derived from implicit solvent quantum chemical calculations. Correlation analysis identified some indicators for the binding affinity trends. All computed magnitudes are in very good agreement with experimental observations. This work provides, on one side, a benchmarked way to computationally model a highly charged metallocage encapsulation process. This includes a nonstandard parameterization and charge derivation procedure. On the other hand, it gives specific mechanistic information on the binding processes of [Ga4L6]12- at the molecular level where key motions are depicted. Taken together, the study provides an interesting option for the future design of metal-organic cages.

Dataset Information

Encapsulation Using Plant Proteins: Thermodynamics and Kinetics of Wetting for Simple Zein Coacervates.

Publications

Encapsulation Using Plant Proteins: Thermodynamics and Kinetics of Wetting for Simple Zein Coacervates.

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