Toxicant Deposition and Transport in Alveolus: A Classical Density Functional Prediction.

Abstract:

:The deposition and transport of toxicants on pulmonary surfactant are important processes in human health and medical care. We have introduced classical density functional theory (CDFT) to provide insight into this process. Nine typical toxicants in PM2.5 were considered, and their free energy and structural information have been examined. The free energy profile indicates that PbO, As2O3, and CdO are the three toxicants most easily deposited in the pulmonary alveolus, which is consistent with survey data. CuO appears to be the easiest toxicant to transport through the surfactant. Structural analysis indicates that the toxicants tend to pass through the surfactant with rotation. The configuration of the pulmonary surfactant was examined by extending our previous work to polymer systems, and it appears that both the configurational entropy and the direct interaction between the surfactant and the toxicant dominate the configuration of the pulmonary surfactant.

journal_name

Chem Res Toxicol

authors

Liu H,Liu Y,Shang Y,Liu H

doi

10.1021/acs.chemrestox.8b00272

subject

Has Abstract

pub_date

2018-12-17 00:00:00

pages

1398-1404

issue

12

eissn

0893-228X

issn

1520-5010

journal_volume

31

pub_type

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