TAILIEUCHUNG - Toxicity remission of PAEs on multireceptors after molecular modification through a 3D-QSAR pharmacophore model coupled with a gray interconnect degree method

In the proposed model, the gray interconnect degree method was employed to process the acute toxicity values of phthalate acid esters (PAEs) to green algae, daphnia, mysid, and fish (predicted by EPI Suite software) and to obtain the comprehensive characterization value of the multireceptor toxicity effect (MTE) of PAEs. The 3D-QSAR pharmacophore model indicated that hydrophobic groups significantly affected the MTE of PAEs. Based on this, 16 PAEs derivative molecules with significantly decreased comprehensive characterization value (more than 10%) of the toxic effects of multireceptors were designed. Among them, 13 PAEs derivative molecules reduced the toxicity values (predicted by the EPI Suite software) of four receptor organisms to varying degrees. | Turkish Journal of Chemistry Turk J Chem 2021 45 307-322 http chem TÜBİTAK Research Article doi kim-2008-38 Toxicity remission of PAEs on multireceptors after molecular modification through a 3D-QSAR pharmacophore model coupled with a gray interconnect degree method Xinyi CHEN Yu LI MOE Key Laboratory of Resource and Environmental System Optimization Ministry of Education North China Electric Power University Beijing China Received Accepted Published Online Final Version Abstract In the proposed model the gray interconnect degree method was employed to process the acute toxicity values of phthalate acid esters PAEs to green algae daphnia mysid and fish predicted by EPI Suite software and to obtain the comprehensive characterization value of the multireceptor toxicity effect MTE of PAEs. The 3D-QSAR pharmacophore model indicated that hydrophobic groups significantly affected the MTE of PAEs. Based on this 16 PAEs derivative molecules with significantly decreased comprehensive characterization value more than 10 of the toxic effects of multireceptors were designed. Among them 13 PAEs derivative molecules reduced the toxicity values predicted by the EPI Suite software of four receptor organisms to varying degrees. Finally two derivative molecules from PAEs were screened and could exist stably in the environment. The derivative molecule s reduced toxicity to the receptor was obtained through molecular docking methods and simulated the PAEs primary metabolic response pathways. The above research results break through the pharmacophore model s limitation of only being suitable for the single effect of pollutants. Its application provides a new theoretical verification basis for expanding the multieffect pharmacophore model. Keywords Gray interconnect degree phthalate acid esters multireceptor toxicity pharmacophore model molecule modification 1. Introduction Phthalate acid esters PAEs are widely used .

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