Computational simulation of palm kernel oil-based esters nano-emulsions aggregation as a potential parenteral drug delivery system

Faujan, Nur Hana; Karjiban, Roghayeh Abedi; Kashaban, Ilangkumanan; Basri, Mahiran; Basri, Hamidon

doi:10.1016/j.arabjc.2015.03.003

Cited by 16 publications

(4 citation statements)

References 71 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The MD simulations can be performed using GROMACS version 4.5.5, based on OPLS-AA force field and SPC water model for solvent molecules. In this context, Faujan, Karjiban, Kashaban, Basri, & Basri, 2019, evaluated the self-assembled structure of palm kernel oil-based nanoemulsions (PKOEs), which showed great potential for parenteral drug administration applications. In this case, MD was applied to investigate the aggregation process of the PKOEs nanoemulsion system (palm kernel oil-based esters).…”

Section: Stability Of Nanoemulsionsmentioning

confidence: 99%

Nanoemulsions: Using emulsifiers from natural sources replacing synthetic ones—A review

Dammak

Sobral

Aquino

et al. 2020

Comp Rev Food Sci Food Safe

View full text Add to dashboard Cite

In recent years, substantial consideration within the food industry has been aimed at the development of food‐grade nanoemulsions (NE) as promising systems for encapsulating, stabilizing, and delivering bioactive compounds. Although numerous studies have revealed the critical potential of NE, there are still several challenges to overcome them. These include the extensive amounts of synthetic emulsifiers needed for NE formulation, which can potentially be toxic for human health. The interest in safety, and natural emulsifiers have stimulated food manufacturers to develop "label‐friendly" formulations by replacing synthetic emulsifiers with natural alternatives. This review represents a critical and comprehensive summary of the application of natural emulsifiers as potential substitutes for synthetic emulsifiers in NE production, with particular emphasis on the newly identified natural emulsifiers. Some recent reports showed the excellent emulsifying properties of various natural emulsifier extracted from natural resources, to produce NE, and therefore, might be generalized for further industrial applications. Future trends are encouraged to identify novel natural emulsifiers from industrial food by‐products that may demonstrate highly effective emulsifiers.

show abstract

Section: Stability Of Nanoemulsionsmentioning

confidence: 99%

Nanoemulsions: Using emulsifiers from natural sources replacing synthetic ones—A review

Dammak

Sobral

Aquino

et al. 2020

Comp Rev Food Sci Food Safe

View full text Add to dashboard Cite

show abstract

“…Understanding the structural stability of each NP during the structural transition is crucial for the follow up simulations. To evaluate the structural stability in molecular simulation, root-mean-square deviation (RMSD) is widely adopted. ,, Therefore, we have estimated RMSD of each system with respect to the initial configuration throughout the MD simulations as .25ex2ex RMSD = true[ 1 M ∑ i = 1 N m i false| | r i false( t 1 false) − r i false( t 2 false) | false| 2 true] 1 / 2 M = prefix∑ i = 1 N m i where m i ( t ) and r i ( t ) are the mass and position of atom i at time t . The RMSD calculation includes all molecules except water.…”

Section: Resultsmentioning

confidence: 99%

“…To evaluate the structural stability in molecular simulation, rootmean-square deviation (RMSD) is widely adopted. 57,61,62 Therefore, we have estimated RMSD of each system with respect to the initial configuration throughout the MD simulations as…”

Section: Understanding Formation Of Npsmentioning

confidence: 99%

Formulation and Skin Permeation of Active-Loaded Lipid Nanoparticles: Evaluation and Screening by Synergizing Molecular Dynamics Simulations and Experiments

2022

View full text Add to dashboard Cite

Encapsulation into nanoparticles (NPs) is a potential method to deliver pharmaceutical/cosmetic actives deep into the skin. However, understanding the NP formulations and underlying mechanism of active delivery to skin has scarcely been studied. We report a simulation platform that screens, evaluates, formulates, and provides atomic-resolution interpretation of NP-based formulations, and reveals the active permeation mechanism from NPs to skin. First, three actives, namely, ferulic acid (FA), clotrimazole (CZE), and tretinoin (TTN), and five lipid excipients' (Compritol, Precirol, Geleol, Gelot, Gelucire) combinations were screened by MD simulations for the best pairs. For each suggested pair, the actual active and lipid compositions for the synthesis of stable NP formulations were then obtained by experiments. MD simulations demonstrate that in NP formulations, FA and CZE actives are present at the surface of the NPs, whereas TTN actives are present at both the surface and interior of the NP core. The NP shapes obtained by simulation perfectly match with experiments. For each NP, separate MD simulations illustrate that active-loaded NPs approach the skin surface quickly, and then actives translocate from NP surface to skin surface followed by penetration of NPs through skin. The driving force for the translocation which initiates during the penetration process, is the stronger active-skin interaction compared to active-NP interaction. Permeation free energy indicates spontaneous transfer of actives from solution phase to the surface of the skin bilayer. The free energy barriers are increased in the order of FA < TTN < CZE. Significantly lower diffusions of actives are obtained in the main barrier region compared to bulk, and the average diffusion coefficients of actives are in the same order of magnitude (∼10 −6 cm 2 /s). The estimated permeability coefficients (log P) of actives are mainly governed by free energy barriers. The study would facilitate the development of novel lipid-based NP formulations for personal-care/pharmaceutical applications.

show abstract

“…These aggregation processes aligned with the findings reported by Faujan et al 34 They explored the aggregation dynamics of nanoemulsions consisting of palm kernel oil based esters, dipalmitoylphosphatidylcholine, and water, with the ratios determined experimentally using a ternary phase diagram. Their findings indicated that the curvature formation at the interface during the aggregation process was influenced by interactions involving both the flexible hydrophobic chains and the hydrophilic components.…”

Section: ■ Introductionmentioning

confidence: 90%

Unveiling the Molecular Dynamics, Anticancer Activity, and Stability of Spearmint Oil Nanoemulsions with Triglycerides

Weerapol,

Jarerattanachat,

Limmatvapirat

et al. 2024

Mol. Pharmaceutics

View full text Add to dashboard Cite

Although spearmint oil (SMO) has various pharmacological properties, especially for cancer treatment, its low water solubility results in poor bioavailability. This limits its application as a medicine. One possible solution is to the use of SMO in the form of nanoemulsion, which has already been shown to have anticancer effects. However, the mechanism of SMO nanoemulsion formation remains unclear. The objective of this study was to use molecular dynamics (MD) for clarifying the formation of SMO nanoemulsion with triglycerides (trilaurin, tripalmitin, and triolein) and Cremophor RH40 (PCO40). Nanoemulsions with different SMO:triglyceride ratios and triglyceride types were prepared and analyzed for anticancer activity, droplet size, droplet morphology, and stability. Despite switching the type of carrier oil, SMO nanoemulsions retained strong anticancer effects. A ratio of 80SMO:20triglycerides produced the smallest droplets (<100 nm) and exhibited excellent physical stability after a temperature cycling test. MD simulations showed that polyoxyethylenes of PCO40 are located at the water interface, stabilizing the emulsion structure in an egglike layer. Droplet size correlated with triglyceride concentration, which was consistent with the experimental findings. Decreasing triglyceride content, except for the 90SMO:10triglyceride ratio, led to a decrease in droplet sizes. Hydrogen bond analysis identified interactions between triglyceride-PCO40 and carvone-PCO40. Geometry analysis showed PCO40 had an "L-like" shape, which maximizes the hydrophilic interfaces. These findings highlight the value of MD simulations in understanding the formation mechanism of SMO and triglyceride nanoemulsions. In addition, it might also be beneficial to use MD simulations before the experiment to select the potential composition for nanoemulsions, especially essential oil nanoemulsions.

show abstract

Computational simulation of palm kernel oil-based esters nano-emulsions aggregation as a potential parenteral drug delivery system

Cited by 16 publications

References 71 publications

Nanoemulsions: Using emulsifiers from natural sources replacing synthetic ones—A review

Nanoemulsions: Using emulsifiers from natural sources replacing synthetic ones—A review

Formulation and Skin Permeation of Active-Loaded Lipid Nanoparticles: Evaluation and Screening by Synergizing Molecular Dynamics Simulations and Experiments

Unveiling the Molecular Dynamics, Anticancer Activity, and Stability of Spearmint Oil Nanoemulsions with Triglycerides

Contact Info

Product

Resources

About