Computational protocol: Molecular modelling, docking and interaction studies of human-plasmogen and salmonella enolase with enolase inhibitors

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Protocol publication

[…] Protein Sequence of Salmonella enolase was obtained from NCBI GeneBank (Accession number GI2938841). Molecular structures of Salmonella enolase were modeled by using restraint-based modeling implemented in the program Modeller9v8 []. Further, the structure was refined and energy minimized with the insertion of Mg++ at the active site of our modeled structure. Energy minimization and structure refinement was done by Grommacs and Chimera program respectively. The modeled structure and Human alpha enolase structure (3B97), a homodimer structure were analysed for differences in their binding sites, active residues and active pockets by Castp and Pocket finder server respectively. [...] Both Salmonella and Human enolase were docked with enolase inhibitors CID: 151938 “TSP”, CID: 3037152 “AEP” by proved enolase inhibitors using Molegro Virtual Docker. […]

Pipeline specifications

Software tools CASTp, Pocket-Finder, MVD
Application Protein interaction analysis
Organisms Salmonella enterica subsp. enterica serovar Typhi, Homo sapiens
Diseases Typhoid Fever