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<p>The reaction of 2-aminopyrimidine and 4-nitrobenzenesulfonyl chloride (molar ratio 1:1) in pyridine and CH<sub>2</sub>Cl<sub>2</sub> and under reflux conditions led to the formation of 2-aminopyrimidin-1-ium 4-nitrobenzenesulfonate (<b>1</b>). Compound <b>1</b> was characterized by <sup>1</sup>H-NMR, IR spectroscopy, and single-crystal X-ray diffraction. Compound <b>1</b> is a new proton transfer compound including the 2-aminopyrimidin-1-ium cation and the 4-nitrobenzenesulfonate anion. Antimicrobial activity evaluation was tested against four pathogenic bacteria and two pathogenic fungal species using the disk diffusion technique and minimal inhibitory concentration (MIC). Molecular docking studies were performed using AutoDock Vina software to investigate the interaction of compound <b>1</b> with the active site of three different microbial target proteins—dihydrofolate reductase (DHFR) from <i>Candida albicans</i> (PDB ID 4HOF), polyisoprenyl-teichoic acid-peptidoglycan teichoic acid transferase (TagU) from <i>Bacillus subtilis</i> (PDB ID 6UF6), and dihydropteroate synthetase (DHPS) from <i>Escherichia coli</i> (PDB ID 1AJ0). Results of the antimicrobial activity evaluation showed that compound <b>1</b> possesses moderate to significant activity against bacterial and fungal strains compared to the control group (Gentamicin and Clotrimazole). Also, the molecular docking results showed that compound <b>1</b> showed strong interactions with all microbial target proteins. According to the antimicrobial and molecular docking results, <b>1</b> could be a leading compound for the development of powerful antimicrobial drugs.</p>

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Antimicrobial Screening and Molecular Docking Simulation of 2-Aminopyrimidin-1-Ium 4-Nitrobenzenesulfonate as a New Proton Transfer Compound

  • 期刊论文

  • 发表日期：

    2025年7月1日

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  • Aref Atefi,
  • Mohaddeseh Larypoor,
  • Masoumeh Tabatabaee,
  • Golnaz Bahramali

摘要

The reaction of 2-aminopyrimidine and 4-nitrobenzenesulfonyl chloride (molar ratio 1:1) in pyridine and CH2Cl2 and under reflux conditions led to the formation of 2-aminopyrimidin-1-ium 4-nitrobenzenesulfonate (1). Compound 1 was characterized by 1H-NMR, IR spectroscopy, and single-crystal X-ray diffraction. Compound 1 is a new proton transfer compound including the 2-aminopyrimidin-1-ium cation and the 4-nitrobenzenesulfonate anion. Antimicrobial activity evaluation was tested against four pathogenic bacteria and two pathogenic fungal species using the disk diffusion technique and minimal inhibitory concentration (MIC). Molecular docking studies were performed using AutoDock Vina software to investigate the interaction of compound 1 with the active site of three different microbial target proteins—dihydrofolate reductase (DHFR) from Candida albicans (PDB ID 4HOF), polyisoprenyl-teichoic acid-peptidoglycan teichoic acid transferase (TagU) from Bacillus subtilis (PDB ID 6UF6), and dihydropteroate synthetase (DHPS) from Escherichia coli (PDB ID 1AJ0). Results of the antimicrobial activity evaluation showed that compound 1 possesses moderate to significant activity against bacterial and fungal strains compared to the control group (Gentamicin and Clotrimazole). Also, the molecular docking results showed that compound 1 showed strong interactions with all microbial target proteins. According to the antimicrobial and molecular docking results, 1 could be a leading compound for the development of powerful antimicrobial drugs.