Relationship between the binding free energy and PCBs' migration, persistence, toxicity and bioaccumulation using a combination of the molecular docking method and 3D-QSAR

Chemistry Central Journal
Xiao-Hui ZhaoYu Li

Abstract

The molecular docking method was used to calculate the binding free energies between biphenyl dioxygenase and 209 polychlorinated biphenyl (PCB) congeners. The relationships between the calculated binding free energies and migration (octanol-air partition coefficients, KOA), persistence (half-life, t1/2), toxicity (half maximal inhibitory concentration, IC50), and bioaccumulation (bioconcentration factor, BCF) values for the PCBs were used to gain insight into the degradation of PCBs in the presence of biphenyl dioxygenase. The relationships between the calculated binding free energies and the molecular weights, KOA, BCF, and t1/2values for the PCBs were statistically significant (P < 0.01), whereas the relationship between the calculated binding free energies and the IC50for the PCBs was not statistically significant (P > 0.05). The electrostatic field, derived from three-dimensional quantitative structure-activity relationship studies, was a primary factor governing the binding free energy, which agreed with literature findings for KOA, t1/2, and BCF. Comparative molecular field analysis and comparative molecular similarity indices analysis contour maps showed that the binding free energies, KOA, t1/2, and BCF values for the ...Continue Reading

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Citations

Jan 28, 2021·Environmental Technology·Alla P ToropovaEmilio Benfenati
Mar 29, 2021·The Science of the Total Environment·Yinjie YangYing Shao
Jul 11, 2020·Journal of Chemical Information and Modeling·Natasha KamerlinDavid van der Spoel

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Software Mentioned

SPSS
Proto Bloat
CoMSIA
QSAR CoMFA
Dock
Proto Thresh
ProtoMol
CoMFA
Sybyl
ProtoMols

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