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dc.contributor.author
신은혜
dc.contributor.author
염민선
dc.date.accessioned
2022-01-12T05:07:36Z
dc.date.available
2022-01-12T05:07:36Z
dc.date.issued
2019-07-24
dc.identifier.issn
0892-7022
dc.identifier.uri
https://repository.kisti.re.kr/handle/10580/16248
dc.description.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 modelling 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 stabilise insulin with its good affinity for both insulin and oil.
dc.language.iso
eng
dc.publisher
Taylor & Francis
dc.relation.ispartofseries
MOLECULAR SIMULATION;
dc.title
Theoretical study on the stability of insulin within poly-isobutyl cyanoacrylate (PIBCA) nanocapsule
dc.identifier.doi
10.1080/08927022.2019.1609671
dc.citation.number
11
dc.citation.volume
45
dc.contributor.approver
KOAR, ADMIN
dc.date.dateaccepted
2022-01-12T05:07:36Z
dc.date.datesubmitted
2022-01-12T05:07:36Z
dc.identifier.bibliographicCitation
vol. 45, no. 11
dc.identifier.url
https://scienceon.kisti.re.kr/srch/selectPORSrchArticle.do?cn=NART108395114
dc.subject.keyword
Insulin
dc.subject.keyword
PIBCA
dc.subject.keyword
DPD
dc.subject.keyword
Simulation
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7. KISTI 연구성과 > 학술지 발표논문
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