Influence of ligand’s directional configuration, chrysenes as model compounds, on the binding activity with aryl hydrocarbon receptor

Title
Influence of ligand’s directional configuration, chrysenes as model compounds, on the binding activity with aryl hydrocarbon receptor
Authors
채근화Taewoo KimJuyuan ZhenJunghyun LeeRobert BauerChangkeun LeeBong-Oh KwonSeongjin HongJohn P. GiesyGap Soo ChangJong Seong Khim
Keywords
physico-chemical factors of a ligand configure; ligandreceptor; dipole-driven orientation; directional reactivity factors; ab initio density functional theory; first principles
Issue Date
2020-08
Publisher
Scientific Reports
Citation
VOL 10-13812
Abstract
Understanding what and how physico-chemical factors of a ligand confgure conditions for ligandreceptor binding is a key to accurate assessment of toxic potencies of environmental pollutants. We investigated infuences of the dipole-driven orientation and resulting directional confguration of ligands on receptor binding activities. Using physico-chemical properties calculated by ab initio density functional theory, directional reactivity factors (DRF) were devised as main indicators of toxic potencies, linking molecular ligand-receptor binding to in vitro responses. The directional reactive model was applied to predict variation of aryl hydrocarbon receptor-mediated toxic potencies among homologues of chrysene with structural modifcations such as the numbers of constituent benzene rings, methylation and hydroxylation. Results of predictive models were consistent with empirical potencies determined by use of the H4IIE-luc transactivation bioassay. The experiment-free approach based on frst principles provides an analytical framework for estimating molecular bioactivity in silico and complements conventional empirical approaches to studying molecular initiating events in adverse outcome pathways.
URI
http://pubs.kist.re.kr/handle/201004/72235
ISSN
2045-2322
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KIST Publication > Article
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