Design, Synthesis, In Silico and In Vitro Studies of Substituted 1, 2, 3, 4- Tetrahydro Pyrimidine Phosphorus Derivatives
| Autor: | M. Bhaskar, Chamarthi Naga Raju, Nuchu Ravi, Kilaru Ravendra Babu, Golla Madhava, Aminedi Raghavendra, Venukadasula Phanindra, Yellapu Nanda Kumar |
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| Rok vydání: | 2015 |
| Předmět: |
Quantitative structure–activity relationship
Pyrimidine biology Stereochemistry In silico Organic Chemistry Bacillus cereus General Medicine biology.organism_classification Phosphonate In vitro Computer Science Applications chemistry.chemical_compound chemistry Thiourea Ethyl acetoacetate Drug Discovery |
| Zdroj: | Combinatorial Chemistry & High Throughput Screening. 18:862-871 |
| ISSN: | 1386-2073 |
| DOI: | 10.2174/1386207318666150525093659 |
| Popis: | Molecular docking studies of the designed two series (4a-l, 6a-l, 9 and 10) of novel substituted phosphorylated 1, 4-dihydropyridine and 1,2,3,4-tetrahydropyrimidine derivatives against the drug targets of DHFR from Bacillus cereus , LpxC from Pseudomonas aeruginosa , IDH from E. coli and MurB from Staphylococcus aureus were encouraged for their synthesis. These compounds were synthesized from substituted aromatic aldehydes, thiourea/urea and ethyl acetoacetate in the presence of polyphosphoric acid (PPA). These were further phosphorylated with diethyl (2-chloroethoxy) methyl phosphonate to get the desired products. In vitro anti-bacterial activity against the specified bacterial strains related to docked protein exhibited good inhibitory activity at different dose concentrations. Quantitative Structure Activity Relationship (QSAR) descriptors of the designed structures have demonstrated their satisfactory drug like properties. The results from Molecular Docking, QSAR descriptors and in vitro anti-bacterial activities led to the identification of safer and potential antibacterial agents of the title compounds screened. Compounds 4a, 4d, 4i, 6a, 6d, 9 and 10 were found to be potent antibacterial agents. |
| Databáze: | OpenAIRE |
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