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Molecules. 2014 Jan 29;19(2):1672-84. doi: 10.3390/molecules19021672.

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

Author information

1
Centro de Investigação de Montanha (CIMO), ESA, Instituto Politécnico de Bragança, Campus de Santa Apolónia, Apartado 1172, Bragança 5301-855, Portugal. maria.alves@ipb.pt.
2
Centro de Investigação de Montanha (CIMO), ESA, Instituto Politécnico de Bragança, Campus de Santa Apolónia, Apartado 1172, Bragança 5301-855, Portugal. hfroufe@ipb.pt.
3
ESSA, Instituto Politécnico de Bragança, Campus de Santa Apolónia, Apartado 1172, Bragança 5301-855, Portugal. filipanaregua25@gmail.com.
4
ESSA, Instituto Politécnico de Bragança, Campus de Santa Apolónia, Apartado 1172, Bragança 5301-855, Portugal. anabela_santos99@hotmail.com.
5
ESSA, Instituto Politécnico de Bragança, Campus de Santa Apolónia, Apartado 1172, Bragança 5301-855, Portugal. a24859@alunos.ipb.pt.
6
ESSA, Instituto Politécnico de Bragança, Campus de Santa Apolónia, Apartado 1172, Bragança 5301-855, Portugal. s.rafaela@hotmail.com.
7
Centro de Investigação de Montanha (CIMO), ESA, Instituto Politécnico de Bragança, Campus de Santa Apolónia, Apartado 1172, Bragança 5301-855, Portugal. ruiabreu@ipb.pt.
8
CBQF-Escola Superior de Biotecnologia - Universidade Católica Portuguesa Porto, Rua Dr. António Bernardino de Almeida, Porto 4200-072, Portugal. mpintado@porto.ucp.pt.
9
Centro de Investigação de Montanha (CIMO), ESA, Instituto Politécnico de Bragança, Campus de Santa Apolónia, Apartado 1172, Bragança 5301-855, Portugal. iferreira@ipb.pt.

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.

PMID:
24481116
DOI:
10.3390/molecules19021672
[Indexed for MEDLINE]
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