Using coarse-grained molecular dynamics to rationalize biomolecule solubilization mechanisms in ionic liquid-based colloidal systems

Bastos, Henrique; Bento, R.R.F.; Schaeffer, Nicolas; Coutinho, João A. P.; Pérez‐Sánchez, Germán

doi:10.1039/d0cp04942e

Cited by 12 publications

(15 citation statements)

References 85 publications

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“…As referred, olive oil is composed essentially by triglycerides and phenolics. At physiological pH, some of the phenolics present may be negatively charged and considering their structure, they definitely will be present in the surface of the nanoemulsions formulated, interacting with the outer environment, the water, a result already explored in a recent publication 49 by some of us, where coarse-grained molecular dynamics was applied to rationalize the biomolecules solubilization mechanisms, and for which, the conclusions on the gallic acid behaviour are elucidative.…”

Section: Resultsmentioning

confidence: 99%

Protein-olive oil-in-water nanoemulsions as encapsulation materials for curcumin acting as anticancer agent towards MDA-MB-231 cells

Bharmoria

Bisht

Gomes

et al. 2021

Sci Rep

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The sustainable cellular delivery of the pleiotropic drug curcumin encounters drawbacks related to its fast autoxidation at the physiological pH, cytotoxicity of delivery vehicles and poor cellular uptake. A biomaterial compatible with curcumin and with the appropriate structure to allow the correct curcumin encapsulation considering its poor solubility in water, while maintaining its stability for a safe release was developed. In this work, the biomaterial developed started by the preparation of an oil-in-water nanoemulsion using with a cytocompatible copolymer (Pluronic F 127) coated with a positively charged protein (gelatin), designed as G-Cur-NE, to mitigate the cytotoxicity issue of curcumin. These G-Cur-NE showed excellent capacity to stabilize curcumin, to increase its bio-accessibility, while allowing to arrest its autoxidation during its successful application as an anticancer agent proved by the disintegration of MDA-MB-231 breast cancer cells as a proof of concept.

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Section: Resultsmentioning

confidence: 99%

Protein-olive oil-in-water nanoemulsions as encapsulation materials for curcumin acting as anticancer agent towards MDA-MB-231 cells

Bharmoria

Bisht

Gomes

et al. 2021

Sci Rep

Self Cite

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“…Both of these techniques show a consistent view of these formed structures . Bastos et al provide a clear understanding of the micellar and hydrotropic solubilization mechanisms of gallic acid using some aqueous solutions of quaternary ammonium ionic liquids . These ionic liquids may be hydrotropes, surfactants, or the combined characteristics of other compounds.…”

Section: Force Field Parameters Of Drugs and Hydrotropes For Computat...mentioning

confidence: 98%

“…The CG model was also used for these quaternary ammonium salts. These solubilization studies using MD simulations could complement the experimental studies, and a quick scan of molecules for these processes could be possible …”

Section: Force Field Parameters Of Drugs and Hydrotropes For Computat...mentioning

confidence: 99%

Role of Hydrotropes in Sparingly Soluble Drug Solubilization: Insight from a Molecular Dynamics Simulation and Experimental Perspectives

2021

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Drug molecules’ therapeutic efficacy depends on their bioavailability and solubility. But more than 70% of the formulated drug molecules show limited effectiveness due to low water solubility. Thus, the water solubility enhancement technique of drug molecules becomes the need of time. One such way is hydrotropy. The solubilizing agent of a hydrophobic molecule is generally referred to as a hydrotrope, and this phenomenon is termed hydrotropy. This method has high industrial demand, as hydrotropes are noninflammable, readily available, environmentally friendly, quickly recovered, cost-effective, and not involved in solid emulsification. The endless importance of hydrotropes in industry (especially in the pharmaceutical industry) motivated us to prepare a feature article with a clear introduction, detailed mechanistic insights into the hydrotropic solubilization of drug molecules, applications in pharma industries, and some future directions of this technique. Thus, we believe that this feature article will become an adequate manual for the pharmaceutical researchers who want to explore all of the past perspectives of the hydrotropic action of hydrotropes in pharmaceutics.

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“…With lipids being one special class of surfactants, early on Martini was extended to simulate the assembly and interaction of other synthetic ionic and nonionic surfactants. [ 35,83,113,278–283 ] Recently, interest in surfactants has renewed as ionic liquids (ILs) have attracted much attention for their use as biocompatible and green solvents and co‐solvents. This has led several authors to use Martini to simulate the self‐assembly of IL mesophases, [ 284,285 ] the process of IL‐mediated extractions, [ 285,286 ] as well as to guide the design of de novo molecules.…”

Section: Example Applicationsmentioning

confidence: 99%

The Martini Model in Materials Science

2021

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The Martini model, a coarse‐grained force field initially developed with biomolecular simulations in mind, has found an increasing number of applications in the field of soft materials science. The model's underlying building block principle does not pose restrictions on its application beyond biomolecular systems. Here, the main applications to date of the Martini model in materials science are highlighted, and a perspective for the future developments in this field is given, particularly in light of recent developments such as the new version of the model, Martini 3.

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Using coarse-grained molecular dynamics to rationalize biomolecule solubilization mechanisms in ionic liquid-based colloidal systems

Abstract: Solubilizing agents are widely used to extract poorly soluble compounds from biological matrices. Aqueous solutions of surfactants and hydrotropes are commonly used as solubilizers, however, the underlying mechanism that determines...

Cited by 12 publications

References 85 publications

Protein-olive oil-in-water nanoemulsions as encapsulation materials for curcumin acting as anticancer agent towards MDA-MB-231 cells

Protein-olive oil-in-water nanoemulsions as encapsulation materials for curcumin acting as anticancer agent towards MDA-MB-231 cells

Role of Hydrotropes in Sparingly Soluble Drug Solubilization: Insight from a Molecular Dynamics Simulation and Experimental Perspectives

The Martini Model in Materials Science

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