Molecular dynamics of the diffusion of natural bioactive compounds from high-solid biopolymer matrices for the design of functional foods

Paramita, Vilia Darma; Kasapis, Stefan

doi:10.1016/j.foodhyd.2018.09.007

Cited by 17 publications

(10 citation statements)

References 177 publications

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“…Acknowledging a burst release of drug in the profile in Fig. 6 for drug release from a tablet based on F1, represented by b in the following equation, an appropriate fit of the Higuchi model (Paramita and Kasapis, 2019, Siepmann and Peppas, 2001, Ritger and Peppas, 1987):Mt/M∞=kHt1/2+bto the release data was possible that reveals drug release by diffusion of fluid into the solid dosage form, dissolution of the drug, and then diffusion of dissolved drug through an essentially intact matrix to accomplish release. The fitted model equation gives the following equation:Mt/M∞=2.38t1/2+31.7that provides a good description of the data (R 2 = 0.9933) and reveals a burst release of 31.7% of the rosuvastatin load in the tablet.…”

Section: Resultsmentioning

confidence: 99%

Directly compressed rosuvastatin calcium tablets that offer hydrotropic and micellar solubilization for improved dissolution rate and extent of drug release

Butt

Hasan

Hassan

et al. 2019

Saudi Pharmaceutical Journal

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The objective was to use caffeine and Soluplus® to improve the dissolution rate and to maintain a concentration of BCS Class II rosuvastatin calcium that exceeds its solubility. Caffeine and Soluplus® together substantially improved the dissolution rate and the extent of rosuvastatin release. Formulations for direct compression tablets included Formulation F1, a control with drug but with neither caffeine nor Soluplus® present; F2 with drug-caffeine complex; F3 with drug and Soluplus® and F4 with drug-caffeine complex and Soluplus®. Each formulation blend provided satisfactory flow properties. Tablets were comparable in mass, hardness and friability. A marked decrease in disintegration time occurred when the hydrotropic or micellar agent was included in the formulation. Assay (98–100%) and content uniformity (99–100%) results met requirements. Release studies in pH 1.2, 6.6, and 6.8 buffers revealed the superiority of F4. At 45 min sampling time, F3 and F4 tablets each provided a cumulative drug release greater than 70% in each medium. F2 tablets exhibited compliance to official standards in pH 6.6 and 6.8 buffers but not in pH 1.2 buffer, whereas tablets based on F1 failed in each medium. Two-factor ANOVA of the release data revealed a statistical difference across the four formulations in each release medium. Pairwise comparison of release profiles demonstrated that, of the four formulations, F4 provided the most effectively enhanced dissolution rate, improvement to the extent of drug release and support of a concentration higher than the solubility of rosuvastatin calcium.

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Section: Resultsmentioning

confidence: 99%

Directly compressed rosuvastatin calcium tablets that offer hydrotropic and micellar solubilization for improved dissolution rate and extent of drug release

Butt

Hasan

Hassan

et al. 2019

Saudi Pharmaceutical Journal

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“…Food systems are complex and undergo lots of physical and chemical transformations during processing and storage. These transformations may be analyzed by MD simulations, providing key leads on the energetic and interaction profiles, as well as information on the conformational stability and/or preference [ 102 ].…”

Section: Methodsmentioning

confidence: 99%

Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review

Carpio¹,

Sanz

Gozalbes³

et al. 2021

Mol Divers

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Graphical Abstract Scientific and consumer interest in healthy foods (also known as functional foods), nutraceuticals and cosmeceuticals has increased in the recent years, leading to an increased presence of these products in the market. However, the regulations across different countries that define the type of claims that may be made, and the degree of evidence required to support these claims, are rather inconsistent. Moreover, there is also controversy on the effectiveness and biological mode of action of many of these products, which should undergo an exhaustive approval process to guarantee the consumer rights. Computational approaches constitute invaluable tools to facilitate the discovery of bioactive molecules and provide biological plausibility on the mode of action of these products. Indeed, methodologies like QSAR, docking or molecular dynamics have been used in drug discovery protocols for decades and can now aid in the discovery of bioactive food components. Thanks to these approaches, it is possible to search for new functions in food constituents, which may be part of our daily diet, and help to prevent disorders like diabetes, hypercholesterolemia or obesity. In the present manuscript, computational studies applied to this field are reviewed to illustrate the potential of these approaches to guide the first screening steps and the mechanistic studies of nutraceutical, cosmeceutical and functional foods.

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“…Delivery vehicles can take the form of a sphere (capsule), cylinder (tablet, fibre) and slab (film, sheet) with different sizes ranging from nano up to millimeter scale [28,127]. They are designed to control drug release by site-, temperature-, void free volume-or time-dependent events [5,128]. In the case of non-degradable systems, extensive solvent penetration initiates a plasticising effect favouring the release of entrapped molecules.…”

Section: Transport Phenomena Of Bioactive Compounds In Plant Protein mentioning

confidence: 99%

“…Controlled diffusion of nicotinic and linoleic acids has been demonstrated in high solid systems (>80% w/w) of whey protein in microcapsules [19] and slabs [157] using the concepts of glass transition and free volume theory [128,158]. In plant proteins, a blend of soy protein isolate, maltodextrin and gum Arabic was used to encapsulate paprika oleoresin showing increased stability with higher glass transition temperature, T g [145].…”

Section: Transport Phenomena Of Bioactive Compounds In Plant Protein mentioning

confidence: 99%

“…In the case of swellable systems, changes in mesh size was a critical parameter in the diffusion of bioactive compounds following infusion of water molecules in the polymeric network [128,160]. Swelling resulted in anomalous diffusion, including Fickian (Case I) and polymer relaxation (Case II) contributions, in the transport of a range of water-soluble vitamins [20].…”

Section: Transport Phenomena Of Bioactive Compounds In Plant Protein mentioning

confidence: 99%

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Molecular Functionality of Plant Proteins from Low- to High-Solid Systems with Ligand and Co-Solute

Paramita¹,

Panyoyai

Kasapis

2020

IJMS

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In the food industry, proteins are regarded as multifunctional systems whose bioactive hetero-polymeric properties are affected by physicochemical interactions with the surrounding components in formulations. Due to their nutritional value, plant proteins are increasingly considered by the new product developer to provide three-dimensional assemblies of required structure, texture, solubility and interfacial/bulk stability with physical, chemical or enzymatic treatment. This molecular flexibility allows them to form systems for the preservation of fresh food, retention of good nutrition and interaction with a range of microconstituents. While, animal- and milk-based proteins have been widely discussed in the literature, the role of plant proteins in the development of functional foods with enhanced nutritional profile and targeted physiological effects can be further explored. This review aims to look into the molecular functionality of plant proteins in relation to the transport of bioactive ingredients and interaction with other ligands and proteins. In doing so, it will consider preparations from low- to high-solids and the effect of structural transformation via gelation, phase separation and vitrification on protein functionality as a delivery vehicle or heterologous complex. Applications for the design of novel functional foods and nutraceuticals will also be discussed.

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Molecular dynamics of the diffusion of natural bioactive compounds from high-solid biopolymer matrices for the design of functional foods

Cited by 17 publications

References 177 publications

Directly compressed rosuvastatin calcium tablets that offer hydrotropic and micellar solubilization for improved dissolution rate and extent of drug release

Directly compressed rosuvastatin calcium tablets that offer hydrotropic and micellar solubilization for improved dissolution rate and extent of drug release

Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review

Molecular Functionality of Plant Proteins from Low- to High-Solid Systems with Ligand and Co-Solute

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