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Hossain SI, Islam MZ, Saha SC, et al. Drug Meets Monolayer: Understanding the Interactions of Sterol Drugs with Models of the Lung Surfactant Monolayer Using Molecular Dynamics Simulations. Methods Mol Biol. 2022;2402:103-121doi: 10.1007/978-1-0716-1843-1_9.
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. Methods in molecular biology (Clifton, N.J.), 2402103-121. https://doi.org/10.1007/978-1-0716-1843-1_9
Hossain, Sheikh I, et al. "Drug Meets Monolayer: Understanding the Interactions of Sterol Drugs with Models of the Lung Surfactant Monolayer Using Molecular Dynamics Simulations." Methods in molecular biology (Clifton, N.J.) vol. 2402 (2022): 103-121. doi: https://doi.org/10.1007/978-1-0716-1843-1_9
Hossain SI, Islam MZ, Saha SC, Deplazes E. Drug Meets Monolayer: Understanding the Interactions of Sterol Drugs with Models of the Lung Surfactant Monolayer Using Molecular Dynamics Simulations. Methods Mol Biol. 2022;2402:103-121. doi: 10.1007/978-1-0716-1843-1_9. PMID: 34854039.
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Methods Mol Biol. 2022;2402:103-121. doi: 10.1007/978-1-0716-1843-1_9.

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

Methods in molecular biology (Clifton, N.J.)

Sheikh I Hossain, Mohammad Z Islam, Suvash C Saha, Evelyne Deplazes

Affiliations

  1. School of Life Sciences, University of Technology Sydney, Ultimo, NSW, Australia.
  2. School of Mechanical and Mechatronic Engineering, University of Technology Sydney, Ultimo, NSW, Australia.
  3. Department of Mathematics, Jashore University of Science and Technology, Jashore, Bangladesh.
  4. School of Life Sciences, University of Technology Sydney, Ultimo, NSW, Australia. [email protected].

PMID: 34854039 DOI: 10.1007/978-1-0716-1843-1_9

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.

© 2022. The Author(s), under exclusive license to Springer Science+Business Media, LLC, part of Springer Nature.

Keywords: Drug-lipid interactions; Lung surfactant monolayer; Molecular dynamics simulations; Molecular interactions; Pulmonary surfactants; Sterol drugs

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