Mesoscale simulation of drug molecules distribution in the matrix of solid lipid microparticles (SLM)

Long, Chunxia; Zhang, Lijuan; Qian, Yu

doi:10.1016/j.cej.2006.03.031

Cited by 20 publications

(11 citation statements)

References 20 publications

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“…Computer methods were also used to predict particle structures on the basis of drug–polymer interactions. Long et al calculated such drug–polymer interactions by a dissipative particle dynamic simulation method for the prediction of a solid lipid particle structure …”

Section: Introductionmentioning

confidence: 99%

“…Long et al calculated such drug− polymer interactions by a dissipative particle dynamic simulation method for the prediction of a solid lipid particle structure. 26 In the present work, MD simulations were applied and evaluated as a support for the understanding of the formulation of poorly water-soluble drugs with novel polymer micelles. A novel simulation approach was adopted to characterize the interactions between the amphiphilic copolymer excipient PEG−hexPLA and four different lipophilic drug candidates by Flory−Huggins interaction parameters.…”

Section: Introductionmentioning

confidence: 99%

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Validation of a Novel Molecular Dynamics Simulation Approach for Lipophilic Drug Incorporation into Polymer Micelles

et al. 2012

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Polymer micelles can be used to facilitate the aqueous solubilization of lipophilic, poorly water-soluble compounds and drugs. Even if the evaluation of the efficiency of drug incorporation into such micelles can be tested experimentally, a theoretical approach based on molecular simulation can constitute a useful tool that reduces time and cost. Here we present a promising method, based on molecular dynamics simulation, for the calculation of the Flory-Huggins interaction parameters as a measure of the potential for drug incorporation into polymer micelles. The data from modeling are validated on four drug compounds with different physical-chemical properties by means of a comparison with the data obtained from experiments.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Validation of a Novel Molecular Dynamics Simulation Approach for Lipophilic Drug Incorporation into Polymer Micelles

et al. 2012

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“…Moreover, the microsphere formed at 10% was larger than that at 5%. This is ascribed to the fact that the separated oil phases are easier to collide and join together when the phospholipid content is high [24]. However, the aggregated shapes showed interesting differences between fluorinated and hydrogenated phospholipids with the concentration increased to 15%.…”

Section: Effect Of Concentration On the Self-assembly Behaviourmentioning

confidence: 68%

Simulation of self-assembly behaviour of fluorinated phospholipid molecules in aqueous solution by dissipative particle dynamics method

Wang

Tan

et al. 2009

Molecular Simulation

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In order to prepare novel biomaterials, it is essential to investigate the self-assembly behaviour of molecules containing both hydrophobic and hydrophilic groups, and to understand their structural change and morphological development. In this paper, we studied the self-assembly behaviour of fluorinated double-chain phospholipid molecules in aqueous solution at various simulation steps, concentrations, temperatures and pH values via the dissipative particle dynamics simulation method. The self-assembly behaviours of hydrogenated analogues and fluorinated single-chain phospholipids at various concentrations were also investigated for comparison. It was found that all molecules could form microsphere at low concentration, and aggregated to form various shapes with the increase of concentration. Fluorinated double-chain phospholipids were apt to form bilayer membrane more easily than hydrogenated/fluorinated single-chain phospholipids. Besides concentration, temperature and pH value of the aqueous solution also influence the self-assembly behaviour of the investigated molecules. A stable bilayer membrane could be achieved for the fluorinated double-chain phospholipids at a relatively high concentration when pH value and temperature of aqueous solution were close to physiological conditions, i.e., pH 7 and T ¼ 378C. This work provides a direct 'observation' of self-assembly behaviour in the molecular level, which is important for the development of novel biomaterials, where surface structure is required to be well controlled.

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“…[ 23 ] Simulation methods were employed to analyse the drug distribution in SLMs and thereby release characteristics of the drug were assessed. [ 24 ] In the compritol SLM, ibuprofen molecules were distributed in outer matrix formed by the polar hydroxyl groups of compritol, which interact with carboxyl groups of ibuprofen. Hence, the hydrophobic groups of the ibuprofen molecules remain in the body of the carrier with their carboxyl groups at the oil/water interface along with the hydroxyl groups of compritol.…”

Section: Core Principles For Formation Of Lipospheresmentioning

confidence: 99%

A perspective overview on lipospheres as lipid carrier systems

Dudala¹,

Yalavarthi²,

Vadlamudi³

et al. 2014

Int J Pharma Investig

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Both hydrophilic and lipophilic therapeutics can be delivered successfully into deep and peripheral tissues such as cerebrospinal fluid and central nervous system by encapsulating them with crystalline lipids as lipospheres. The advent of lipospheres was meant to deliver both therapeutic moieties with enhanced efficacy and added stability to reach out intended tissue areas. Although extensive information is available on physicochemical, analytical and biopharmaceutical aspects of lipospheres, there was no specific order pertaining to critical composition and rationale of component selection available for academic and pilot scale processing of lipospheres. With the interest of compiling key points in a typical formulation of lipid lipospheres, this article was intrigued to discuss melt method, co-solvent, microemulsion, super critical fluid, spray drying and spray congealing techniques that were employed to scale up lipospheres. The selection criteria for both the drugs and lipids in liposphere formulations were demonstrated here. The quality assessment with variables like loading capacity and entrapment efficiency was explained. A note on preliminary screening factors to determine the liposphere formation such as liposphere dimensions with morphological scenario was detailed in this article. This article also includes the stability and storage issues with reference to photolysis. The marked differential in enhancing solubility and permeability characteristics of Class II and IV drug candidates by liposphere delivery systems with an evident of in vivo outcomes were emphasized.

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Mesoscale simulation of drug molecules distribution in the matrix of solid lipid microparticles (SLM)

Cited by 20 publications

References 20 publications

Validation of a Novel Molecular Dynamics Simulation Approach for Lipophilic Drug Incorporation into Polymer Micelles

Validation of a Novel Molecular Dynamics Simulation Approach for Lipophilic Drug Incorporation into Polymer Micelles

Simulation of self-assembly behaviour of fluorinated phospholipid molecules in aqueous solution by dissipative particle dynamics method

A perspective overview on lipospheres as lipid carrier systems

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