Screening and testing potential inhibitors of sulphide gas production by sulphate-reducing bacteria.

Publisher: Springer Country of Publication: Germany NLM ID: 9806569 Publication Model: Electronic Cited Medium: Internet ISSN: 0948-5023 (Electronic) Linking ISSN: 09485023 NLM ISO Abbreviation: J Mol Model Subsets: MEDLINE

Original Publication: Berlin : Springer, c1996-

Molecular Docking Simulation*; Bacteria/*drug effects ; Bacteria/*enzymology ; Oils, Volatile/*pharmacology ; Oxidoreductases Acting on Sulfur Group Donors/*antagonists & inhibitors ; Sulfates/*metabolism ; Tea Tree Oil/*pharmacology; Bacteria/metabolism ; Rosmarinus/chemistry

Sulphate-reducing bacteria are commonly associated with biological causes of oil well souring. Biosulphetogenesis can directly affect oil quality and storage due to the accumulation of sulphides. In addition, these microorganisms can create bio-incrustation that can clog pipes. Sulphite reductase (SIR) is the enzyme responsible for converting ion sulphite into sulphide and several substances may interfere or control such activity. This interference can hinder growth of the sulphate-reducing bacteria and, consequently, it reduces sulphide accumulation in situ. This work focuses on molecular modelling techniques along with in vitro experiments in order to investigate the potential of two essential oils and one vegetable oil as main inhibitors of sulphite reductase activity. Docking simulation identified several substances present in Rosmarinus officinalis, Tea tree and Neem extractable oils as potential inhibitors of SIR. Substances present in Neem vegetable oil are the most potent inhibitors, followed by Rosmarinus officinalis and Tea tree essential oils. The Neem oil mixture showed a superior effectiveness in intracellular SIR inhibitory effects.

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DT-310475/2014-7 The Brazilian Research Council CNPq; 402822/2013-7 Consejo de Investigaciones Científicas y Tecnológicas de la Provincia de Córdoba (AR)

Keywords: Docking; Essential oil; Sulphate-reducing bacteria; Sulphetogenesis; Sulphite reductase

0 (Oils, Volatile)
0 (Sulfates)
68647-73-4 (Tea Tree Oil)
EC 1.8.- (Oxidoreductases Acting on Sulfur Group Donors)

Date Created: 20210528 Date Completed: 20211203 Latest Revision: 20211214

20231215

10.1007/s00894-021-04801-5

34046767