1,2,4-Triazole and 1,3,4-oxadiazole analogues: Synthesis, MO studies, in silico molecular docking studies, antimalarial as DHFR inhibitor and antimicrobial activities
| Autor: | Hiren Doshi, Arabinda Ray, Sampark S. Thakkar, Parth Thakor |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Stereochemistry
In silico Clinical Biochemistry Pharmaceutical Science Oxadiazole 010402 general chemistry 01 natural sciences Biochemistry Molecular Docking Simulation chemistry.chemical_compound Antimalarials Anti-Infective Agents Drug Discovery Dihydrofolate reductase Molecular Biology Oxadiazoles biology 010405 organic chemistry Spectrum Analysis Organic Chemistry 1 2 4-Triazole Carbon-13 NMR Triazoles Antimicrobial In vitro 0104 chemical sciences chemistry biology.protein Molecular Medicine Folic Acid Antagonists |
| Zdroj: | Bioorganicmedicinal chemistry. 25(15) |
| ISSN: | 1464-3391 |
| Popis: | 1,2,4-Triazole and 1,3,4-oxadiazole analogues are of interest due to their potential activity against microbial and malarial infections. In search of suitable antimicrobial and antimalarial compounds, we report here the synthesis, characterization and biological activities of 1,2,4-triazole and 1,3,4-oxadiazole analogues (SS 1-SS 10). The molecules were characterized by IR, mass, 1H NMR, 13C NMR and elemental analysis. The in vitro antimicrobial activity was investigated against pathogenic strains, the results were explained with the help of DFT and PM6 molecular orbital calculations. In vitro cytotoxicity and genotoxicity of the molecules were studied against S. pombe cells. In vitro antimalarial activity was studied. The active compounds were further evaluated for enzyme inhibition efficacy against the receptor Pf-DHFR computationally as well as in vitro to prove their candidature as lead dihydrofolate reductase inhibitors. |
| Databáze: | OpenAIRE |
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