Novel potential inhibitors for adenylylsulfate reductase to control souring of water in oil industries

@article{dosSantos2014NovelPI,
  title={Novel potential inhibitors for adenylylsulfate reductase to control souring of water in oil industries},
  author={Elias Silva dos Santos and Leila Cristiane Virgens de Souza and Patr{\'i}cia Nascimento de Assis and Paulo Almeida and Elias Ramos-de-Souza},
  journal={Journal of Biomolecular Structure and Dynamics},
  year={2014},
  volume={32},
  pages={1780 - 1792}
}
The biogenic production of hydrogen sulfide gas by sulfate-reducing bacteria (SRB) causes serious economic problems for natural gas and oil industry. One of the key enzymes important in this biologic process is adenosine phosphosulfate reductase (APSr). Using virtual screening technique we have discovered 15 compounds that are novel potential APSr inhibitors. Three of them have been selected for molecular docking and microbiological studies which have shown good inhibition of SRB in the… Expand
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Virtual screening using molecular docking and machine learning tools was used to identify three potential inhibitors of ATP sulfurylase, which are expected to significantly reduce the formation of hydrogen sulfide and consequently prevent the development of pyrite scale in oil and gas wells. Expand
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DFT calculations were used to obtain parameters compatible with the CHARMM36 force field for iron-sulfur clusters (Fe-S) of the type [Fe4S4]2+ that are coordinated to dissimilatory adenosine-5'-phosphosulfate reductase (APSrAB) to provide the basis for the study of APSrAB. Expand
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