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Molecules 2014, 19(2), 1672-1684; doi:10.3390/molecules19021672
Article

Docking Studies in Target Proteins Involved in Antibacterial Action Mechanisms: Extending the Knowledge on Standard Antibiotics to Antimicrobial Mushroom Compounds

1,2,3,4,†
, 1,†
, 4
, 4
, 4
, 4
, 1
, 2,*  and 1,*
1 Centro de Investigação de Montanha (CIMO), ESA, Instituto Politécnico de Bragança, Campus de Santa Apolónia, Apartado 1172, Bragança 5301-855, Portugal 2 CBQF-Escola Superior de Biotecnologia — Universidade Católica Portuguesa Porto, Rua Dr. António Bernardino de Almeida, Porto 4200-072, Portugal 3 Centro Hospitalar de Trás-os-Montes e Alto Douro- Unidade de Chaves, Av. Dr. Francisco Sá Carneiro, Chaves 5400-249, Portugal 4 ESSA, Instituto Politécnico de Bragança, Campus de Santa Apolónia, Apartado 1172, Bragança 5301-855, Portugal These authors contributed equally to this work.
* Authors to whom correspondence should be addressed.
Received: 7 January 2014 / Revised: 22 January 2014 / Accepted: 26 January 2014 / Published: 29 January 2014
(This article belongs to the collection Bioactive Compounds)
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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.
Keywords: mushrooms; antimicrobial compounds; antibiotics; target proteins; docking studies mushrooms; antimicrobial compounds; antibiotics; target proteins; docking studies
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Alves, M.J.; Froufe, H.J.C.; Costa, A.F.T.; Santos, A.F.; Oliveira, L.G.; Osório, S.R.M.; Abreu, R.M.V.; Pintado, M.; Ferreira, I.C.F.R. Docking Studies in Target Proteins Involved in Antibacterial Action Mechanisms: Extending the Knowledge on Standard Antibiotics to Antimicrobial Mushroom Compounds. Molecules 2014, 19, 1672-1684.

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