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Kwak, Sang Kyu
Kyu’s MolSim Lab @ UNIST
Research Interests
  • Molecular modeling and simulation, statistical thermodynamics, molecular physics

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Theoretical study on the stability of insulin within poly-isobutyl cyanoacrylate (PIBCA) nanocapsule

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Title
Theoretical study on the stability of insulin within poly-isobutyl cyanoacrylate (PIBCA) nanocapsule
Other Titles
Molecular Simulation
Author
Shin, EunhyeJoo, Se HunYeom, Min SunKwak, Sang Kyu
Issue Date
2019-07
Publisher
TAYLOR & FRANCIS LTD
Citation
MOLECULAR SIMULATION, v.45, no.11, pp.896 - 903
Abstract
To study the physical stability of insulin in drug delivery particles, we developed a coarse-grained (CG) model for insulin based on dissipative particle dynamics (DPD). Three insulin modeling schemes were considered: each amino acid as a bead (IM1), each amino acid being separated into one to three beads (IM2), and adding secondary structural information of insulin to IM2 (IM3). The best possible bead-bead interaction parameters were obtained from Hildebrand and Hansen solubility parameters by performing the constant-temperature DPD simulation with insulin models in 20% acetic acid solution. IM3 showed good results in terms of RMSF, RMSD, and A1B30 distance compared to those of all-atom models from the literature. Then, the IM3 model was considered in an oil-filled poly (isobutyl cyanoacrylate) (PIBCA) nanocapsule. Two crucial factors were found that mainly influence the stability of insulin in oil: the PIBCA shell thickness and the amount of ethanol in the oil droplet. An appropriate PIBCA shell thickness is necessary to block the interaction between insulin and water outside, and ethanol could stabilize insulin with its good affinity for both insulin and oil.
URI
https://scholarworks.unist.ac.kr/handle/201301/26557
URL
https://tandfonline.com/doi/full/10.1080/08927022.2019.1609671
DOI
10.1080/08927022.2019.1609671
ISSN
0892-7022
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