Docking Studies in Target Proteins Involved in Antibacterial Action Mechanisms: Extending the Knowledge on Standard Antibiotics to Antimicrobial Mushroom Compounds
| Autor: | Liliana G Oliveira, Ana F T Costa, Hugo J.C. Froufe, Maria José Alves, Rui M.V. Abreu, Anabela F Santos, Isabel C.F.R. Ferreira, Manuela Pintado, Sara R M Osório |
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| Přispěvatelé: | Veritati - Repositório Institucional da Universidade Católica Portuguesa |
| Jazyk: | angličtina |
| Rok vydání: | 2014 |
| Předmět: |
Mushrooms
Topoisomerase IV Stereochemistry Dihydropteroate mushrooms antimicrobial compounds antibiotics target proteins docking studies Pharmaceutical Science Anthraquinones Microbial Sensitivity Tests DNA gyrase Article Analytical Chemistry lcsh:QD241-441 chemistry.chemical_compound lcsh:Organic chemistry Bacterial Proteins Antibiotics Drug Discovery Dihydrofolate reductase Alanine racemase Target proteins Humans Docking studies Physical and Theoretical Chemistry Dihydropteroate Synthase Virtual screening biology Organic Chemistry Antimicrobial Antimicrobial compounds Anti-Bacterial Agents Hydroquinones 3. Good health Molecular Docking Simulation Biochemistry chemistry Chemistry (miscellaneous) Docking (molecular) biology.protein Molecular Medicine Agaricales Sesquiterpenes |
| Zdroj: | Molecules; Volume 19; Issue 2; Pages: 1672-1684 Molecules Repositório Científico de Acesso Aberto de Portugal Repositório Científico de Acesso Aberto de Portugal (RCAAP) instacron:RCAAP Molecules, Vol 19, Iss 2, Pp 1672-1684 (2014) |
| ISSN: | 1420-3049 |
| DOI: | 10.3390/molecules19021672 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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