Drug Meets Monolayer: Understanding the Interactions of Sterol Drugs with Models of the Lung Surfactant Monolayer Using Molecular Dynamics Simulations.
- Publisher:
- Springer
- Publication Type:
- Chapter
- Citation:
- Membrane Lipids: Methods and Protocols, 2022, 2402, pp. 103-121
- Issue Date:
- 2022
Closed Access
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20345759_10063711330005671.pdf | Published version | 809.35 kB | Adobe PDF |
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Full metadata record
Field | Value | Language |
---|---|---|
dc.contributor.author | Hossain, SI | |
dc.contributor.author | Islam, MZ | |
dc.contributor.author | Saha, SC | |
dc.contributor.author |
Deplazes, E https://orcid.org/0000-0003-2052-5536 |
|
dc.date.accessioned | 2023-02-25T03:48:15Z | |
dc.date.available | 2023-02-25T03:48:15Z | |
dc.date.issued | 2022 | |
dc.identifier.citation | Membrane Lipids: Methods and Protocols, 2022, 2402, pp. 103-121 | |
dc.identifier.isbn | 978-1-0716-1842-4 | |
dc.identifier.uri | http://hdl.handle.net/10453/166426 | |
dc.description.abstract | The lung surfactant monolayer (LSM) is a thin layer of lipids and proteins that forms the air/water interface of the alveoli. The primary function of the LSM is to reduce the surface tension at the air/water interface during breathing. The LSM also forms the main biological barrier for any inhaled particles, including drugs, to treat lung diseases. Elucidating the mechanism by which these drugs bind to and absorb into the LSM requires a molecular-level understanding of any drug-induced changes to the morphology, structure, and phase changes of the LSM.Molecular dynamics simulations have been used extensively to study the structure and dynamics of the LSM. The monolayer is usually simulated in at least two states: the compressed state, mimicking exhalation, and the expanded state, mimicking inhalation. In this chapter, we provide detailed instructions on how to set up, run, and analyze coarse-grained MD simulations to study the concentration-dependent effect of a sterol drug on the LSM, both in the expanded and compressed state. | |
dc.format | ||
dc.language | en | |
dc.publisher | Springer | |
dc.relation.ispartof | Membrane Lipids: Methods and Protocols | |
dc.relation.ispartofseries | Methods in Molecular Biology | |
dc.relation.isbasedon | 10.1007/978-1-0716-1843-1_9 | |
dc.rights | info:eu-repo/semantics/closedAccess | |
dc.subject | 0399 Other Chemical Sciences, 0601 Biochemistry and Cell Biology | |
dc.subject.classification | Developmental Biology | |
dc.subject.mesh | Lung | |
dc.subject.mesh | Molecular Dynamics Simulation | |
dc.subject.mesh | Pharmaceutical Preparations | |
dc.subject.mesh | Pulmonary Surfactants | |
dc.subject.mesh | Sterols | |
dc.subject.mesh | Surface Tension | |
dc.subject.mesh | Surface-Active Agents | |
dc.subject.mesh | Water | |
dc.subject.mesh | Lung | |
dc.subject.mesh | Molecular Dynamics Simulation | |
dc.subject.mesh | Pharmaceutical Preparations | |
dc.subject.mesh | Pulmonary Surfactants | |
dc.subject.mesh | Sterols | |
dc.subject.mesh | Surface Tension | |
dc.subject.mesh | Surface-Active Agents | |
dc.subject.mesh | Water | |
dc.subject.mesh | Lung | |
dc.subject.mesh | Water | |
dc.subject.mesh | Sterols | |
dc.subject.mesh | Pulmonary Surfactants | |
dc.subject.mesh | Pharmaceutical Preparations | |
dc.subject.mesh | Surface-Active Agents | |
dc.subject.mesh | Surface Tension | |
dc.subject.mesh | Molecular Dynamics Simulation | |
dc.subject.mesh | Lung | |
dc.subject.mesh | Molecular Dynamics Simulation | |
dc.subject.mesh | Pharmaceutical Preparations | |
dc.subject.mesh | Pulmonary Surfactants | |
dc.subject.mesh | Sterols | |
dc.subject.mesh | Surface Tension | |
dc.subject.mesh | Surface-Active Agents | |
dc.subject.mesh | Water | |
dc.title | Drug Meets Monolayer: Understanding the Interactions of Sterol Drugs with Models of the Lung Surfactant Monolayer Using Molecular Dynamics Simulations. | |
dc.type | Chapter | |
utslib.citation.volume | 2402 | |
utslib.for | 0399 Other Chemical Sciences | |
utslib.for | 0601 Biochemistry and Cell Biology | |
pubs.organisational-group | /University of Technology Sydney | |
pubs.organisational-group | /University of Technology Sydney/Faculty of Engineering and Information Technology | |
pubs.organisational-group | /University of Technology Sydney/Faculty of Science | |
pubs.organisational-group | /University of Technology Sydney/Faculty of Science/School of Life Sciences | |
pubs.organisational-group | /University of Technology Sydney/Faculty of Engineering and Information Technology/School of Mechanical and Mechatronic Engineering | |
utslib.copyright.status | closed_access | * |
pubs.consider-herdc | false | |
dc.date.updated | 2023-02-25T03:48:13Z | |
pubs.place-of-publication | Switzerland | |
pubs.publication-status | Published | |
pubs.volume | 2402 | |
dc.location | Switzerland |
Abstract:
The lung surfactant monolayer (LSM) is a thin layer of lipids and proteins that forms the air/water interface of the alveoli. The primary function of the LSM is to reduce the surface tension at the air/water interface during breathing. The LSM also forms the main biological barrier for any inhaled particles, including drugs, to treat lung diseases. Elucidating the mechanism by which these drugs bind to and absorb into the LSM requires a molecular-level understanding of any drug-induced changes to the morphology, structure, and phase changes of the LSM.Molecular dynamics simulations have been used extensively to study the structure and dynamics of the LSM. The monolayer is usually simulated in at least two states: the compressed state, mimicking exhalation, and the expanded state, mimicking inhalation. In this chapter, we provide detailed instructions on how to set up, run, and analyze coarse-grained MD simulations to study the concentration-dependent effect of a sterol drug on the LSM, both in the expanded and compressed state.
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