Docking studies in target proteins involved in antibacterial action mechanisms: extending the knowledge on standard antibiotics to antimicrobial mushroom compounds

Maria José Alves, Hugo J. C. Froufe, Ana F. T. Costa, Anabela F. Santos, Liliana G. Oliveira, Sara R. M. Osório, Rui M. V. Abreu, Manuela Pintado, Isabel C. F. R. Ferreira*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

33 Citations (Scopus)

Abstract

In the present work, the knowledge on target proteins of standard antibiotics was extended to antimicrobial mushroom compounds. Docking studies were performed for 34 compounds in order to evaluate their affinity to bacterial proteins that are known targets for some antibiotics with different mechanism of action: inhibitors of cell wall synthesis, inhibitors of protein synthesis, inhibitors of nucleic acids synthesis and antimetabolites. After validation of the molecular docking approach, virtual screening of all the compounds was performed against penicillin binding protein 1a (PBP1a), alanine racemase (Alr), D-alanyl-D-alanine synthetase (Ddl), isoleucyl-tRNA sinthetase (IARS), DNA gyrase subunit B, topoisomerase IV (TopoIV), dihydropteroate synthetase (DHPS) and dihydrofolate reductase (DHFR) using AutoDock4. Overall, it seems that for the selected mushroom compounds (namely, enokipodins, ganomycins and austrocortiluteins) the main mechanism of the action is the inhibition of cell wall synthesis, being Alr and Ddl probable protein targets.
Original languageEnglish
Pages (from-to)1672-1684
Number of pages13
JournalMolecules
Volume19
Issue number2
DOIs
Publication statusPublished - Feb 2014

Keywords

  • Antibiotics
  • Antimicrobial compounds
  • Docking studies
  • Mushrooms
  • Target proteins

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