QSAR Study on Bioactivity of Hydroxylated Polybrominated Diphenyl Ethers
MO Ling-yun · Journal of Guilin University of Technology · 2011
Quantitative structure-activity relationship(QSAR)models are developed to predict the bioactivities of hydroxylated polybrominated diphenyl ethers(OH-PBDEs).The bioactivities are inhibition of steroidogenesis mediated by CYP19,hormone activity to thyroid receptor-β(TR-β),and binding interaction with thyroxine-binding globulin(TBG) and transthyretin(TTR).The VSMP(variable selection and modeling based on the prediction) technique is used to select optimal subset from large-size molecular descriptors.Multiple linear regression(MLR) method is employed to construct the QSAR models.The correlation coefficient of leave-one-out cross validation(Q2) and fitting correlation coefficient of models(R2) of four QSAR models are greater than 0.95 and 0.97 respectively.The statistics parameters show that overall models are robust and have good fitting and prediction for selecting bioactivities.The standard regression coefficients of models reveal that the 3D structure and aromaticity of OH-PBDEs are the most important factors for the bioactivities.In addition,the number and the position of bromine play an important role in the bioactivities of OH-PBDEs.