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Pentachlorophenol molecule design with lower bioconcentration through 3D-QSAR associated with molecule docking.

Xiaolei Wang1,2, Zhenhua Chu1,2, Jiawen Yang1,2

  • 1College of Environmental Science and Engineering, North China Electric Power University, Beijing, 102206, China.

Environmental Science and Pollution Research International
|September 19, 2017
PubMed
Summary

This study developed a 3D-QSAR model to design environmentally friendly pentachlorophenol (PCP) derivatives. A modified PCP with a -COCl substituent showed reduced bioconcentration and improved biodegradation.

Keywords:
3D-QSARBioconcentrationHydrogen bondingMolecular designMolecular dockingPentachlorophenol (PCP)

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Area of Science:

  • Environmental Chemistry
  • Computational Chemistry
  • Toxicology

Background:

  • Bioconcentration of phenols in aquatic organisms poses environmental risks.
  • Pentachlorophenol (PCP) is a persistent organic pollutant with significant ecotoxicity.
  • Quantitative structure-activity relationship (QSAR) models aid in predicting and mitigating chemical hazards.

Purpose of the Study:

  • To develop a 3D-QSAR model for predicting the bioconcentration of phenols in fish.
  • To identify modifications to the PCP molecule that reduce its environmental impact.
  • To design novel, environmentally friendly PCP derivatives with improved properties.

Main Methods:

  • Comparative molecular similarity indices analysis (CoMSIA) was employed to build the 3D-QSAR model.
  • Molecular fields analysis identified electrostatic fields as key drivers of PCP bioconcentration.
  • Molecular docking with SOD protease (PDB ID: 4A7T) and energy barrier calculations informed substituent modifications.

Main Results:

  • The 3D-QSAR model successfully predicted bioconcentration factors for 36 phenols.
  • Modification of the R6 substituent on PCP was explored, yielding seven new derivatives.
  • A PCP derivative with a -COCl group at the R6 position exhibited a 32.89% reduction in bioconcentration and a 24.81% increase in anaerobic biodegradation.

Conclusions:

  • Electrostatic interactions significantly influence PCP bioconcentration.
  • Replacing the R6 chlorine atom with a -COCl group yields a promising environmentally friendly PCP derivative.
  • The designed compound demonstrates reduced bioconcentration and enhanced biodegradation with minimal changes in ecotoxicity and mobility.