article · Molecules
A novel series of pyridazinone derivatives (3–17) was synthesised and thoroughly characterised using NMR, FT-IR spectroscopies, and ESI-MS methods. These compounds were then screened for their antibacterial activities against several bacterial strains, including Methicillin-resistant Staphylococcus aureus (MRSA), Escherichia coli, Salmonella typhimurium, Pseudomonas aeruginosa, and Acinetobacter baumannii. Compounds 7 and 13 showed promising activity against S. aureus (MRSA), P. aeruginosa, and A. baumannii, with low minimum inhibitory concentration values. Further computational studies, including DFT calculations, were performed to investigate their molecular structures and properties. Molecular docking calculations compared their activities against bacterial proteins, and ADMET studies assessed their potential as drug candidates.
The emergence of antibiotic-resistant bacteria poses a significant global health challenge, making the discovery of new antibacterial agents crucial. This research explores novel chemical compounds that could potentially combat these resistant strains, offering a pathway towards developing more effective treatments for difficult-to-treat infections.
This early-stage research identifies novel pyridazinone derivatives with demonstrated antibacterial activity against resistant bacterial strains. These findings could contribute to the development of new antimicrobial drugs. Potential users include pharmaceutical companies and medical researchers seeking new therapeutic agents for bacterial infections, with ADMET studies providing an initial assessment of drug potential.
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In this work, a novel series of pyridazinone derivatives (3–17) were synthesized and characterized by NMR (1H and 13C), FT-IR spectroscopies, and ESI-MS methods. All synthesized compounds were screened for their antibacterial activities against Staphylococcus aureus (Methicillin-resistant), Escherichia coli, Salmonella typhimurium, Pseudomonas aeruginosa, and Acinetobacter baumannii. Among the series, compounds 7 and 13 were found to be active against S. aureus (MRSA), P. aeruginosa, and A. baumannii with the lowest MIC value range of 3.74–8.92 µM. Afterwards, DFT calculations of B3LYP/6-31++G(d,p) level were carried out to investigate geometry structures, frontier molecular orbital, molecular electrostatic potential maps, and gap energies of the synthesized compounds. In addition, the activities of these compounds against various bacterial proteins were compared with molecular-docking calculations. Finally, ADMET studies were performed to investigate the possibility of using of the target compounds as drugs.
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DOI: 10.3390/molecules28020678
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