In silico study toward the identification of new and safe potential inhibitors of photosynthetic electron transport

In silico study toward the identification of new and safe potential inhibitors of photosynthetic... To address the rising global demand for food, it is necessary to search for new herbicides that can control resistant weeds. We performed a 2D-quantitative structure-activity relationship (QSAR) study to predict compounds with photosynthesis-inhibitory activity. A data set of 44 compounds (quinolines and naphthalenes), which are described as photosynthetic electron transport (PET) inhibitors, was used. The obtained model was approved in internal and external validation tests. 2D Similarity-based virtual screening was performed and 64 compounds were selected from the ZINC database. By using the VEGA QSAR software, 48 compounds were shown to have potential toxic effects (mutagenicity and carcinogenicity). Therefore, the model was also tested using a set of 16 molecules obtained by a similarity search of the ZINC database. Six compounds showed good predicted inhibition of PET. The obtained model shows potential utility in the design of new PET inhibitors, and the hit compounds found by virtual screening are novel bicyclic scaffolds of this class. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Ecotoxicology and Environmental Safety Elsevier

In silico study toward the identification of new and safe potential inhibitors of photosynthetic electron transport

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Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier Inc.
ISSN
0147-6513
eISSN
1090-2414
D.O.I.
10.1016/j.ecoenv.2018.02.016
Publisher site
See Article on Publisher Site

Abstract

To address the rising global demand for food, it is necessary to search for new herbicides that can control resistant weeds. We performed a 2D-quantitative structure-activity relationship (QSAR) study to predict compounds with photosynthesis-inhibitory activity. A data set of 44 compounds (quinolines and naphthalenes), which are described as photosynthetic electron transport (PET) inhibitors, was used. The obtained model was approved in internal and external validation tests. 2D Similarity-based virtual screening was performed and 64 compounds were selected from the ZINC database. By using the VEGA QSAR software, 48 compounds were shown to have potential toxic effects (mutagenicity and carcinogenicity). Therefore, the model was also tested using a set of 16 molecules obtained by a similarity search of the ZINC database. Six compounds showed good predicted inhibition of PET. The obtained model shows potential utility in the design of new PET inhibitors, and the hit compounds found by virtual screening are novel bicyclic scaffolds of this class.

Journal

Ecotoxicology and Environmental SafetyElsevier

Published: May 30, 2018

References

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