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Literature summary for 2.5.1.15 extracted from

  • Das, B.K.; Pv, P.; Chakraborty, D.
    Computational insights into factor affecting the potency of diaryl sulfone analogs as Escherichia coli dihydropteroate synthase inhibitors (2019), Comput. Biol. Chem., 78, 37-52 .
    View publication on PubMed

Inhibitors

Inhibitors Comment Organism Structure
additional information computational insights into factor affecting the potency of diaryl sulfone analogs as Escherichia coli dihydropteroate synthase inhibitors. A statistically significant 3D-QSAR model of diaryl sulfone derivatives has been developed. Probable binding and interaction of diaryl sulfone compounds at the catalytic pocket of the enzyme are explored by molecular docking. DFT calculations helped to understand the probable stabilizing factor of the protein-ligand complex which affected the potency of drug candidates. The computed relative free energy difference between most potent and least potent sulfone compounds further emphasized Escherichia coli

Organism

Organism UniProt Comment Textmining
Escherichia coli P0AC13
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Escherichia coli K12 P0AC13
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Synonyms

Synonyms Comment Organism
DHPS
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Escherichia coli