Benzothiazole analogues: Synthesis, characterization, MO calculations with PM6 and DFT, in silico studies and in vitro antimalarial as DHFR inhibitors and antimicrobial activities
| Autor: | Hiren Doshi, Parth Thakor, Vasudev R. Thakkar, Sampark S. Thakkar, Arabinda Ray |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Antifungal Agents
Cell Survival Stereochemistry In silico Plasmodium falciparum Clinical Biochemistry Pharmaceutical Science Microbial Sensitivity Tests Gram-Positive Bacteria 010402 general chemistry 01 natural sciences Biochemistry Antimalarials Structure-Activity Relationship chemistry.chemical_compound Gram-Negative Bacteria Schizosaccharomyces Drug Discovery Dihydrofolate reductase Computer Simulation Benzothiazoles Antimalarial Agent Molecular Biology Dose-Response Relationship Drug Molecular Structure biology 010405 organic chemistry Organic Chemistry Carbon-13 NMR Antimicrobial In vitro Anti-Bacterial Agents 0104 chemical sciences Tetrahydrofolate Dehydrogenase Benzothiazole chemistry biology.protein Proton NMR Folic Acid Antagonists Quantum Theory Molecular Medicine |
| Zdroj: | Bioorganic & Medicinal Chemistry. 25:5396-5406 |
| ISSN: | 0968-0896 |
| DOI: | 10.1016/j.bmc.2017.07.057 |
| Popis: | Benzothiazole analogues are of interest due to their potential activity against malarial and microbial infections. In search of suitable antimicrobial and antimalarial agents, we report here the synthesis, characterization and biological activities of benzothiazole analogues ( J 1-J 10 ). The molecules were characterized by IR, Mass, 1 H NMR, 13 C 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 J 1, J 2, J 3, J 5 and J 6 were further evaluated for enzyme inhibition efficacy against the receptor Pf-DHFR, computational and in vitro studies were carried out to examine their candidatures as lead dihydrofolate reductase inhibitors. |
| Databáze: | OpenAIRE |
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