Virtual screening of antibacterial compounds by similarity search of Enoyl-ACP reductase (FabI) inhibitors
| Autor: | Vanderlan da Silva Bolzani, Marilia Valli, Yamara Viana Sousa, Isabella Drumond Franco, Diego dos Santos Ferreira, Bruno Eduardo Fernandes Mota, Leonardo Rander Asse Junior, Gustavo Claro Monteiro, Renata Barbosa de Oliveira, Joao Lucas Bruno Prates, Erna Geessien Kroon, Thales Kronenberger, Mateus Sá Magalhães Serafim, Vinícius Gonçalves Maltarollo |
|---|---|
| Přispěvatelé: | Universidade Federal de Minas Gerais (UFMG), University Hospital of Tübingen, Universidade Estadual Paulista (Unesp) |
| Rok vydání: | 2020 |
| Předmět: |
Models
Molecular Staphylococcus aureus ligand-based virtual screening medicine.drug_class Antibiotics Drug Evaluation Preclinical Microbial Sensitivity Tests MRSA Reductase Biology medicine.disease_cause Microbiology 03 medical and health sciences Antibiotic resistance FabI inhibitors Drug Discovery medicine Humans Enzyme Inhibitors 030304 developmental biology Pharmacology 0303 health sciences Virtual screening Molecular Structure 030306 microbiology similarity search biology.organism_classification Enoyl-(Acyl-Carrier-Protein) Reductase (NADH) Anti-Bacterial Agents antibacterial Molecular Medicine Bacteria |
| Zdroj: | Scopus Repositório Institucional da UNESP Universidade Estadual Paulista (UNESP) instacron:UNESP |
| ISSN: | 1756-8927 1756-8919 |
| DOI: | 10.4155/fmc-2019-0158 |
| Popis: | Made available in DSpace on 2020-12-12T01:52:29Z (GMT). No. of bitstreams: 0 Previous issue date: 2019-01-01 Aim: Antibiotic resistance is an alarming issue, as multidrug-resistant bacteria are growing worldwide, hence the decrease of therapeutic potential of available antibiotic arsenal. Among these bacteria, Staphylococcus aureus was pointed by the WHO in the pathogens list to be prioritized in drug development. Methods: We report the use of chemical similarity models for the virtual screening of new antibacterial with structural similarity to known inhibitors of FabI. The potential inhibitors were experimentally evaluated for antibacterial activity and membrane disrupting capabilities. Results & conclusion: These models led to the finding of four new compounds with antibacterial activity, one of which having antimicrobial activity already reported in the literature. Departamento de Produtos Farmacêuticos Faculdade de Farmácia Universidade Federal de Minas Gerais (UFMG), Av. Antônio Carlos, 6627 Department of Internal Medicine VIII University Hospital of Tübingen, Otfried-Müller-Strasse 14 Departamento de Microbiologia Instituto de Ciências Biológicas UFMG, Av. Antônio Carlos, 6627 Departamento de Análises Clínicas e Toxicológicas Faculdade de Farmácia UFMG, Av. Antônio Carlos, 6627 Núcleo de Bioensaios Biossíntese e Ecofisiologia de Produtos Naturais (NuBBE) Departamento de Química Orgânica Instituto de Química Universidade Estadual Paulista (UNESP) Núcleo de Bioensaios Biossíntese e Ecofisiologia de Produtos Naturais (NuBBE) Departamento de Química Orgânica Instituto de Química Universidade Estadual Paulista (UNESP) |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|