A1 Journal article (refereed), original research

Molecular level insights into the direct health impacts of some organic aerosol components

Open Access hybrid publication

LUT Authors / Editors

Publication Details
Authors: Keshavarz Fatemeh
Publisher: Royal Society of Chemistry
Publication year: 2021
Language: English
Related journal or series: New Journal of Chemistry
Volume number: 45
Start page: 6709
End page: 6723
Number of pages: 15
ISSN: 1144-0546
eISSN: 1369-9261
JUFO level of this publication: 1
Open Access: Open Access hybrid publication


Organic aerosols (OAs) comprise 20–90 w% of atmospheric aerosols. While they have some positive impacts (e.g. acting as precipitation nuclei), they can pose some negative impacts on human health. The health impacts range from pulmonary inflammation to suppression of defense mechanisms, cancer and death. To understand how OA components can affect human body, this study employed a combination of in silico techniques: molecular docking, quantum chemical analysis of interactions, thermodynamics and kinetics of the reaction of OA components with DNA and oxidative stress mechanism, in addition to theoretical evaluation of their absorption, distribution, metabolism and excretion (ADME) properties. As OAs contain many components, this study just focused on benzo[a]pyrene (BaP), benzo[a]pyrene diol epoxide (BPDE), the cyclopentanoperhydrophenanthrene (CPPP) sterane, 2,6-dimethyl-1,4-benzoquinone (DMBQ), hopane (HOP), 9,10-phenanthrenequinone (PQ), and an OA model (fulvic acid; FA), which are all known for their negative health impacts. According to the ADME predictions, the low bioavailability of FA would limit its negative impacts. However, the ADME estimations and docking simulations suggested that BPDE, DMBQ and PQ have significant impact in affecting human health negatively: they can be feasibly distributed throughout human body by human serum albumin, they can likely permeate cell membranes, the blood–brain barrier and the gastrointestinal tract, and they show higher DNA binding efficiencies compared to the other OA components. Based on the quantum chemical calculations, BPDE, DMBQ and PQ can interact with the adenosine nucleobases of DNA, but they cannot directly form DNA adducts because of the nonspontaneous and kinetically infeasible nature of the corresponding reaction routes. Similarly, they cannot directly cause oxidative stress. However, in reference to the experimental evidence offered by earlier studies, their metabolites can result in both oxidative stress and carcinogenicity.

Last updated on 2021-12-05 at 07:42