Journal of Biomolecular Structure and Dynamics · 2013 · 12 citations · 37 references
Life SciencesBiochemistryMolecular BiologyBiocatalysisDrug DiscoveryEnzymologyBiocatalyst DiscoveryBiocatalyst ScreeningEnzyme InhibitionEnzyme ScreeningMicrobial BiocatalysisSulfur MetabolismBiogenic Sulfide ControlEnzymesHydrogen Sulfide MetabolismMolecular Docking AnalysisMolecular Docking OptimizationSulfate-reducing BacteriaSulfate-reducing MicroorganismsSulfide-oxidizing Microorganisms
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 produced water from the oil industry.
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GROMACS: Fast, flexible, and free
David van der Spoel, Erik Lindahl, Berk Hess et al. · Journal of Computational Chemistry · 2005 · 19.1K citations
Natural Sciences, Chemistry, Physics +17
The PyMOL Molecular Graphics System
Warren L. DeLano · Medical Entomology and Zoology · 2002 · 18.1K citations