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Drug Meets Monolayer: Understanding the Interactions of Sterol Drugs with Models of the Lung Surfactant Monolayer Using Molecular Dynamics Simulations

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Membrane Lipids

Part of the book series: Methods in Molecular Biology ((MIMB,volume 2402))

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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Author information

Authors and Affiliations

  1. School of Life Sciences, University of Technology Sydney, Ultimo, NSW, Australia

    Sheikh I. Hossain & Evelyne Deplazes

  2. School of Mechanical and Mechatronic Engineering, University of Technology Sydney, Ultimo, NSW, Australia

    Mohammad Z. Islam & Suvash C. Saha

  3. Department of Mathematics, Jashore University of Science and Technology, Jashore, Bangladesh

    Mohammad Z. Islam

Authors
  1. Sheikh I. Hossain
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  2. Mohammad Z. Islam
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  3. Suvash C. Saha
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  4. Evelyne Deplazes
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Corresponding author

Correspondence to Evelyne Deplazes .

Editor information

Editors and Affiliations

  1. School of Life Sciences, University of Technology Sydney, Ultimo, NSW, Australia

    Charles G. Cranfield

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Hossain, S.I., Islam, M.Z., Saha, S.C., Deplazes, E. (2022). Drug Meets Monolayer: Understanding the Interactions of Sterol Drugs with Models of the Lung Surfactant Monolayer Using Molecular Dynamics Simulations. In: Cranfield, C.G. (eds) Membrane Lipids. Methods in Molecular Biology, vol 2402. Humana, New York, NY. https://doi.org/10.1007/978-1-0716-1843-1_9

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  • DOI: https://doi.org/10.1007/978-1-0716-1843-1_9

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  • Publisher Name: Humana, New York, NY

  • Print ISBN: 978-1-0716-1842-4

  • Online ISBN: 978-1-0716-1843-1

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