Docking studies in target proteins involved in antibacterial action mechanisms: extending the knowledge on standard antibiotics to antimicrobial mushroom compounds.
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.
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.
Maria José
MJ
Alves
Centro de Investigação de Montanha (CIMO), ESA, Instituto Politécnico de Bragança, Campus de Santa Apolónia, Apartado 1172, Bragança 5301-855, Portugal. hfroufe@ipb.pt.
Hugo J C
HJ
Froufe
ESSA, Instituto Politécnico de Bragança, Campus de Santa Apolónia, Apartado 1172, Bragança 5301-855, Portugal. filipanaregua25@gmail.com.
Ana F T
AF
Costa
ESSA, Instituto Politécnico de Bragança, Campus de Santa Apolónia, Apartado 1172, Bragança 5301-855, Portugal. anabela_santos99@hotmail.com.
Anabela F
AF
Santos
ESSA, Instituto Politécnico de Bragança, Campus de Santa Apolónia, Apartado 1172, Bragança 5301-855, Portugal. a24859@alunos.ipb.pt.
Liliana G
LG
Oliveira
ESSA, Instituto Politécnico de Bragança, Campus de Santa Apolónia, Apartado 1172, Bragança 5301-855, Portugal. s.rafaela@hotmail.com.
Sara R M
SR
Osório
Centro de Investigação de Montanha (CIMO), ESA, Instituto Politécnico de Bragança, Campus de Santa Apolónia, Apartado 1172, Bragança 5301-855, Portugal. ruiabreu@ipb.pt.
Rui M V
RM
Abreu
CBQF-Escola Superior de Biotecnologia - Universidade Católica Portuguesa Porto, Rua Dr. António Bernardino de Almeida, Porto 4200-072, Portugal. mpintado@porto.ucp.pt.
Manuela
M
Pintado
Centro de Investigação de Montanha (CIMO), ESA, Instituto Politécnico de Bragança, Campus de Santa Apolónia, Apartado 1172, Bragança 5301-855, Portugal. iferreira@ipb.pt.
Isabel C F R
IC
Ferreira
D000363:Agaricales / Q000737:chemistry; D000880:Anthraquinones / Q000737:chemistry* / Q000494:pharmacology; D000900:Anti-Bacterial Agents / Q000737:chemistry; D001426:Bacterial Proteins / Q000037:antagonists & inhibitors / Q000096:biosynthesis; D004094:Dihydropteroate Synthase / Q000037:antagonists & inhibitors; D006801:Humans; D006873:Hydroquinones / Q000737:chemistry* / Q000494:pharmacology; D008826:Microbial Sensitivity Tests; D062105:Molecular Docking Simulation; D012717:Sesquiterpenes / Q000737:chemistry* / Q000494:pharmacology
D000880:Anthraquinones; D000900:Anti-Bacterial Agents; D001426:Bacterial Proteins; D006873:Hydroquinones; D012717:Sesquiterpenes; C419349:austrocortilutein; C539533:enokipodin A; C408007:ganomycin A; D004094:Dihydropteroate Synthase