Development and Validation of Predictive Quantitative Structure-Activity Relationship Models for Estrogenic Activities of Hydroxylated Polychlorinated Biphenyls

被引:0
作者
Akinola, Lukman K. [1 ,2 ]
Uzairu, Adamu [1 ]
Shallangwa, Gideon A. [1 ]
Abechi, Stephen E. [1 ]
机构
[1] Ahmadu Bello Univ, Dept Chem, Zaria, Nigeria
[2] Bauchi State Univ, Dept Chem, Gadau, Nigeria
关键词
Agonistic activity; Estrogen receptors; Hydroxylated polychlorinated biphenyls; Molecular descriptors; Quantitative structure-activity relationship (QSAR) model; MOLECULAR-DYNAMICS SIMULATION; STRUCTURE-BASED; 3D-QSAR; QSAR MODELS; IN-SILICO; OH-PCBS; DOCKING; APPLICABILITY; ALGORITHMS; REDUCTION; EXPOSURE;
D O I
10.1002/etc.5566
中图分类号
X [环境科学、安全科学];
学科分类号
08 ; 0830 ;
摘要
Disruption of the endocrine system by hydroxylated polychlorinated biphenyls (OH-PCBs) is hypothesized, among other potential mechanisms, to be mediated via nuclear receptor binding. Due to the high cost and lengthy time required to produce high-quality experimental data, empirical data to support the nuclear receptor binding hypothesis are in short supply. In the present study, two quantitative structure-activity relationship models were developed for predicting the estrogenic activities of OH-PCBs. Findings revealed that model I (for the estrogen receptor alpha dataset) contained five two-dimensional (2D) descriptors belonging to the classes autocorrelation, Burden modified eigenvalues, chi path, and atom type electrotopological state, whereas model II (for the estrogen receptor beta dataset) contained three 2D and three 3D descriptors belonging to the classes autocorrelation, atom type electrotopological state, and Radial Distribution Function descriptors. The internal and external validation metrics reported for models I and II indicate that both models are robust, reliable, and suitable for predicting the estrogenic activities of untested OH-PCB congeners. Environ Toxicol Chem 2023;00:1-12. (c) 2023 SETAC
引用
收藏
页码:823 / 834
页数:12
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