Molecular modeling simulation and experimental measurements to characterize chitosan and poly(vinyl pyrrolidone) blend interactions

Suknuntha, Krit; Tantishaiyakul, Vimon; Vao‐soongnern, Visit; Espidel, Youssef; Cosgrove, Terrence

doi:10.1002/polb.21460

Cited by 41 publications

(26 citation statements)

References 21 publications

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“…To investigate the effect of initial drug concentration on the loading efficiency of the drug, understanding the interactions between the components of the studied system is essential. Previous simulation studies indicated that condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field effectively and accurately represents the molecular interactions [31][32][33]. Therefore, in this work the COMPASS force field was used to represent all the interactions between the polymer, as the carrier, and the drug in the studied drug delivery system.…”

Section: Simulation Methodsmentioning

confidence: 99%

Molecular dynamics simulation study of chitosan and gemcitabine as a drug delivery system

2015

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By using molecular dynamics (MD) simulation, biodegradable biopolymer chitosan as a carrier for the drug gemcitabine was investigated and the effect of three initial drug concentrations (10, 40, and 80%) on its loading efficiency was studied. Then water was added to the systems of drug and biopolymer and the effects of water on the interactions of drug and chitosan and on the drug loading efficiency were examined. From the results it was found that the maximum loading of the drug occurred at 40% of the drug concentration. The radial distribution function calculations indicated that in the absence of water molecules, the drug molecules were located at shorter distance from chitosan and the loading efficiency of the drug in these systems was higher.

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Section: Simulation Methodsmentioning

confidence: 99%

Molecular dynamics simulation study of chitosan and gemcitabine as a drug delivery system

2015

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“…The radial distribution function (RDF) calculations are performed by simulations for polymer blends, composites, polymer solutions to investigate the interaction between the two types of molecules in the system [77,[81][82][83]. For OPD-CB composite sensor, radial distribution function calculation was performed to investigate the selectivity interaction between the OPD molecule and analyte molecule.…”

Section: Radial Distribution Function Calculation To Investigate Intementioning

confidence: 99%

Organic Molecule Based Sensor for Aldehyde Detection

Mallya

Ramamurthy

2015

Smart Sensors, Measurement and Instrumentation

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Abstract. Aldehydes are used in food and beverage industries, production of resins, soap and perfume industries. When used in excess quantity or found in products in undesired quantity this is a threat to humans. Hence it becomes very important to detect these VOCs even at lower concentration. The other sources of aldehyde are polluted air and water. Exposure to aldehyde can cause gene mutation and cancer. Conductometric sensors with metal oxide semiconductors as sensing films, cataluminesence based sensors, quartz crystal microbalance sensors, analytical methods such as HPLC have been used for the detection of aldehydes. These are sophisticated techniques require skilled staff to perform the tests. Chemiresistor is a simple method of fabrication of conductometric sensor. In this method the sensing layer is a film cast between two electrodes deposited on an insulating substrate. The response of the sensor to various analytes is monitored by recording the changes taking place in the sensing element. Organic molecule based sensors are low cost and operate at room temperature. Selectivity of the sensors to a particular analyte is an issue in sensors. An analyte molecule can interact with the various binding sites on a molecule. A molecule has to be designed and synthesized to be selective to a particular analyte of interest. This can be achieved by selecting a molecule which has a functional group that interacts with the analyte molecule. The mechanism of interaction of the analyte with the sensing molecule can be understood by doing molecular simulations. Molecular modelling allows monitoring the interaction of the analyte and sensing molecule. Here an example of organic molecule based sensor for selective interaction with aldehydes is illustrated.The organic molecule ophenylenediamine blended with carbon black as sensing element of the chemiresistor to decrease the resistance. Molecular modelling can be used to understand the interaction between aldehyde and o-phenylenediamine molecule.

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“…Geometries of PES/ PTFE blends were illustrated in Figure 1. Based on the results of MD simulations, the cohesive energy density (CED), solubility parameter (δ), RDF of atoms, and MSD of polymer blends were analyzed [30].…”

Section: Simulationsmentioning

confidence: 99%

Miscibility analysis of polyethersulfone and polytetrafluoroethylene using the molecular dynamics method

2015

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Investigation of the miscibility between polyethersulfone (PES) and polytetrafluoroethylene (PTFE) will be helpful in the preparation of functional polymers. The miscibility between PES and PTFE in different proportions was studied using molecular dynamics (MD) simulations, Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM). PES and PTFE are partly miscible as the weight fraction of PES is less than 30 wt%. The interaction between PES and PTFE polymers cannot be chemical bonding, and the non-bond interaction between them will play an important role in the blending. The hydrogen bond interaction can be ignored due to its low contribution to the non-bonded energies. Compared with hydrogen bond and electrostatic interactions, Van der Waals (vdW) shows a large influence on the non-bond interaction of pure PTFE; but its contribution in PES/PTFE blends decreases with the increasing addition of PES. The presence of PTFE suppresses the mobility of PES chains; nevertheless, the mobility of PTFE chains is unremarkably influenced by PES.

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Molecular modeling simulation and experimental measurements to characterize chitosan and poly(vinyl pyrrolidone) blend interactions

Cited by 41 publications

References 21 publications

Molecular dynamics simulation study of chitosan and gemcitabine as a drug delivery system

Molecular dynamics simulation study of chitosan and gemcitabine as a drug delivery system

Organic Molecule Based Sensor for Aldehyde Detection

Miscibility analysis of polyethersulfone and polytetrafluoroethylene using the molecular dynamics method

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