Molecular modeling of gel nanoparticles with cyclosporine A for oral drug delivery

Tokarský, Jonáš; Andrýsek, Tomáš; Čapková, Pavla

doi:10.1016/j.ijpharm.2011.03.026

Cited by 13 publications

(5 citation statements)

References 11 publications

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“…All MD simulations were performed using LAMMPS, and all oil molecules were parametrized using the polymer consistent force field (PCFF) . The PCFF had been validated to be capable of accurately predicting structural and thermodynamic properties of oil components. − The charge set of the silica surface and the modified hydroxyl was taken from Yan’s work . The detailed force field parameters were given in the Supporting Information.…”

Section: Simulation Methods and Detailsmentioning

confidence: 99%

Molecular Dynamics Simulation of Surfactant Flooding Driven Oil-Detachment in Nano-Silica Channels

et al. 2018

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Recovery of crude oil in rock nanopores plays an important role in the petroleum industry. In this work, we carried out molecular dynamics (MD) simulations to study the process of ionic surfactant solution driven oil-detachment in model silica (SiO 2 ) nanochannels. Our MD simulation results revealed that the oil-detachment induced by the ionic surfactant flooding can be described by a three-stage process including the formation and delivery of surfactant micelles, the surfactant micelle disintegration-spread and migration on the oil− aggregate surface, and oil molecular aggregate deformation-todetachment. A flooding from rear (FFR) phenomenon is revealed that the surfactant molecules tend to migrate to the rear bottom of the oil molecular aggregate caused by the water flow effect and hydration of polar head groups of surfactants, which facilitate the penetration of water molecules into the oil−rock interface, and the oil molecule detachment occurs at the rear bottom of the oil molecular aggregate. The present MD simulation results also indicate that the dodecyl benzenesulfonate (SDBS) has higher oil-driven efficiency than that of dodecyl trimethylammonium bromide (DTAB). The difference of oil displacement efficiency between the two surfactants is attributed to the hydration property of the polar head groups. Compared with the −N(CH 3 ) 3 + headgroup in DTAB, the bare O atom in the −SO 3 − group has a stronger H bond interaction with the surrounding water molecules. The stronger interaction between the headgroup of SDBS and the adjacent water molecule results in the surfactant migrating to the rear bottom of the oil molecules more quickly, thus accelerating the detachment of oil molecules.

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Section: Simulation Methods and Detailsmentioning

confidence: 99%

Molecular Dynamics Simulation of Surfactant Flooding Driven Oil-Detachment in Nano-Silica Channels

et al. 2018

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“…The bonding potential function is composed of bond stretching, angular bending, dihedral angle torsion, out-of-plane interactions and cross terms and the nonbonding potential functional consists of the long-range electrostatic interactions and the short-range van der Waals (vdW) interactions. The PCFF is a widely used all-atom force field and has been validated to be capable of accurately predicting structural and thermodynamics properties for a broad range of organic and inorganic compounds, and the -C–SO 3 , -N-(CH 3 ) 3 and −OC– groups can be also well described by the PCFF. − …”

Section: Simulation Methods and Detailsmentioning

confidence: 99%

Molecular Dynamics Simulations of the Oil-Detachment from the Hydroxylated Silica Surface: Effects of Surfactants, Electrostatic Interactions, and Water Flows on the Water Molecular Channel Formation

et al. 2018

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The detachment process of an oil molecular layer situated above a horizontal substrate was often described by a three-stage process. In this mechanism, the penetration and diffusion of water molecules between the oil phase and the substrate was proposed to be a crucial step to aid in removal of oil layer/drops from substrate. In this work, the detachment process of a two-dimensional alkane molecule layer from a silica surface in aqueous surfactant solutions is studied by means of molecular dynamics (MD) simulations. By tuning the polarity of model silica surfaces, as well as considering the different types of surfactant molecules and the water flow effects, more details about the formation of water molecular channel and the expansion processes are elucidated. It is found that for both ionic and nonionic type surfactant solutions, the perturbation of surfactant molecules on the two-dimensional oil molecule layer facilitates the injection and diffusion of water molecules between the oil layer and silica substrate. However, the water channel formation and expansion speed is strongly affected by the substrate polarity and properties of surfactant molecules. First, only for the silica surface with relative stronger polarity, the formation of water molecular channel is observed. Second, the expansion speed of the water molecular channel upon the ionic surfactant (dodecyl trimethylammonium bromide, DTAB and sodium dodecyl benzenesulfonate, SDBS) flooding is more rapidly than the nonionic surfactant system (octylphenol polyoxyethylene(10) ether, OP-10). Third, the water flow speed may also affect the injection and diffusion of water molecules. These simulation results indicate that the water molecular channel formation process is affected by multiple factors. The synergistic effects of perturbation of surfactant molecules and the electrostatic interactions between silica substrate and water molecules are two key factors aiding in the injection and diffusion of water molecules and helpful for the oil detachment from silica substrate.

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“…(1) behavior of the nanoparticle in the bloodstream and the protective polymer corona, (2) drug loading and release and (3) nanoparticle interaction with lipid membranes and entry into the cell. We would like to here alert the reader to the fact that there are other reviews of aspects of the use of computational Drugs, theirs applications, and references 5-flouracil -anti-cancer drug (Barraza et al, 2015;Kacar, 2019) Albendazole -anti-worm drug (Rodríguez-Hidalgo et al, 2011) Amphotercin B -antifungal drugs (Mobasheri et al, 2016) Anakinra -used in arthritis therapy (Liebner et al, 2014) Camptothecin -chemotherapy agent (Ansari et al, 2018;Alinejad et al, 2020) Carmustine -chemotherapy agent (Wolski et al, 2017a;Mortazavifar et al, 2019) Chlortetracycline -antibiotic (Dowlatabadi et al, 2019) Cisplatin -chemotherapy agent (Panczyk et al, 2013) Curcurbitacin drug families (Patel et al, 2010a) Cyclosporine -immunosuppressant (Tokarský et al, 2011) Dicolofenac -anti-inflammatory agents (Karjiban et al, 2012) Doxorubicin -chemotherapy agent (Guo et al, 2010(Guo et al, , 2012bYang et al, 2012;Yang C. et al, 2019;Yang Y.-L. et al, 2019;Zhang et al, 2012Zhang et al, , 2014Zhang et al, , 2018Nie et al, 2013;Shan et al, 2014;Izadyar et al, 2016;Rungrotmongkol and Poo-arporn, 2016;Wolski et al, 2017bWolski et al, , 2018Wolski et al, , 2019Hu et al, 2017;Mousavi et al, 2018;Kordzadeh et al, 2019;Alinejad et al, 2020;Exner and Ivanova, 2020;…”

Section: Molecular Dynamics Simulation Applied To Nanomedicinementioning

confidence: 99%

Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery

Bunker

Róg

2020

Front. Mol. Biosci.

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In this review, we outline the growing role that molecular dynamics simulation is able to play as a design tool in drug delivery. We cover both the pharmaceutical and computational backgrounds, in a pedagogical fashion, as this review is designed to be equally accessible to pharmaceutical researchers interested in what this new computational tool is capable of and experts in molecular modeling who wish to pursue pharmaceutical applications as a context for their research. The field has become too broad for us to concisely describe all work that has been carried out; many comprehensive reviews on subtopics of this area are cited. We discuss the insight molecular dynamics modeling has provided in dissolution and solubility, however, the majority of the discussion is focused on nanomedicine: the development of nanoscale drug delivery vehicles. Here we focus on three areas where molecular dynamics modeling has had a particularly strong impact: (1) behavior in the bloodstream and protective polymer corona, (2) Drug loading and controlled release, and (3) Nanoparticle interaction with both model and biological membranes. We conclude with some thoughts on the role that molecular dynamics simulation can grow to play in the development of new drug delivery systems.

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Molecular modeling of gel nanoparticles with cyclosporine A for oral drug delivery

Cited by 13 publications

References 11 publications

Molecular Dynamics Simulation of Surfactant Flooding Driven Oil-Detachment in Nano-Silica Channels

Molecular Dynamics Simulation of Surfactant Flooding Driven Oil-Detachment in Nano-Silica Channels

Molecular Dynamics Simulations of the Oil-Detachment from the Hydroxylated Silica Surface: Effects of Surfactants, Electrostatic Interactions, and Water Flows on the Water Molecular Channel Formation

Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery

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