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Literature summary extracted from

  • Ntie-Kang, F.; Kannan, S.; Wichapong, K.; Owono Owono, L.; Sippl, W.; Megnassan, E.
    Binding of pyrazole-based inhibitors to Mycobacterium tuberculosis pantothenate synthetase docking and MM-GB(PB)SA analysis (2014), Mol. Biosyst., 10, 223-239 .
    View publication on PubMed

Application

EC Number Application Comment Organism
6.3.2.1 drug development Mycobacterium tuberculosis pantothenate synthetase (MTBPS) is a target for drug design in treatment of tuberculosis Mycobacterium tuberculosis

Inhibitors

EC Number Inhibitors Comment Organism Structure
6.3.2.1 additional information inhibitor docking study, molecular docking of a set of pyrazole-based inhibitors to the active site of the enzyme, the docking solutions are post-processed using the MM-PB(GB)SA method and molecular dynamic simulations in order to analyze and validate the two previously proposed binding modes. Both the MM-PBSA and MM-GBSA are able to discriminate between active and inactive compounds. The pharmacophore-based scoring method proves efficient in discriminating the active compounds from inactives. Method development for screening of potential inhibitors of the enzyme from commercially available databases Mycobacterium tuberculosis

Organism

EC Number Organism UniProt Comment Textmining
6.3.2.1 Mycobacterium tuberculosis P9WIL5
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6.3.2.1 Mycobacterium tuberculosis ATCC 25618 / H37Rv P9WIL5
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Synonyms

EC Number Synonyms Comment Organism
6.3.2.1 MTBPS
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 Mycobacterium tuberculosis
6.3.2.1 Pantothenate synthetase
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 Mycobacterium tuberculosis