title: Souring control in fluid samples of oil industry using a multiple ligand simultaneous docking (MLSD) strategy.
abstract: We have used docking techniques in order to propose potential inhibitors to the enzymes adenosine phosphosulfate reductase and adenosine triphosphate sulfurylase that are responsible, among other deleterious effects, for causing souring of oil and gas reservoirs. Three candidates selected through molecular docking revealed new and improved polar and hydrophobic interactions with the above-mentioned enzymes. Microbiological laboratory assays performed subsequently corroborated the results of computer modelling that the three compounds can efficiently control the biogenic sulfide production.
authors: a Instituto de Física, Universidade Federal da Bahia , Rua Barão de Geremoabo s/n, Ondina, Salvador , BA , Brazil.
authors: Elias Silva
authors: ES
authors: dos Santos
authors: Leila Cristiane Virgens
authors: LC
authors: de Souza
authors: Patrícia Nascimento
authors: PN
authors: de Assis
authors: Paulo Fernando
authors: PF
authors: de Almeida
authors: Elias
authors: E
authors: Ramos-de-Souza
mesh_terms: D001665:Binding Sites; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology; D008024:Ligands; D008958:Models, Molecular; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D050862:Oxidoreductases Acting on Sulfur Group Donors / Q000037:antagonists & inhibitors / Q000737:chemistry; D011485:Protein Binding; D013430:Sulfate Adenylyltransferase / Q000037:antagonists & inhibitors / Q000737:chemistry
chemical_list: D004791:Enzyme Inhibitors; D008024:Ligands; D050862:Oxidoreductases Acting on Sulfur Group Donors; C019618:adenylylsulfate reductase; D013430:Sulfate Adenylyltransferase
keywords: APS reductase; ATP sulfurylase; SRB; docking; souring