In silico simulation of eco-friendly biocides targeting sulfate-reducing bacteria in produced water from oilfields

This work presents an in silico strategy for the identification of eco-friendly biocides targeting sulfate-reducing bacteria (SRB), which are responsible for microbiologically influenced corrosion (MIC) in oilfield produced water. The study focuses on the enzyme dissimilatory sulfite reductase (Dsr) from Desulfovibrio vulgaris, a key component of the sulfate reduction pathway. A library of thiosemicarbazone-based ligands and their metal complexes will be evaluated using molecular docking to predict binding affinity and interaction profiles. Pharmacophore modeling and ADMET analyses will also be performed to assess physicochemical and toxicological properties, supporting the identification of potential candidates for environmentally friendly corrosion control.