2. Academic Validation
  3. Synthesis, molecular docking and biological evaluation of coumarin derivatives containing piperazine skeleton as potential antibacterial agents

Synthesis, molecular docking and biological evaluation of coumarin derivatives containing piperazine skeleton as potential antibacterial agents

  • Bioorg Med Chem. 2014 Nov 1;22(21):5727-37. doi: 10.1016/j.bmc.2014.09.048.
She-Feng Wang 1,  Yong Yin 1,  Xun Wu 1,  Fang Qiao 1,  Shao Sha 1,  Peng-Cheng Lv 1,  Jing Zhao 1,  Hai-Liang Zhu 2
Affiliations

Affiliations

  • 1 State Key Laboratory of Pharmaceutical Biotechnology, Nanjing University, Nanjing 210093, People's Republic of China.
  • 2 State Key Laboratory of Pharmaceutical Biotechnology, Nanjing University, Nanjing 210093, People's Republic of China. Electronic address: zhuhl@nju.edu.cn.
PMID: 25306465 DOI: 10.1016/j.bmc.2014.09.048
Abstract

A series of 4-hydroxycoumarin derivatives were designed and synthesized in order to find some more potent Antibacterial drugs. Their Antibacterial activities against Escherichia coli, Pseudomonas aeruginosa, Bacillus subtilis and Staphylococcus aureus were tested. These compounds showed good Antibacterial activities against Gram-positive strains. Compound 4 g represented the most potent Antibacterial activity against Bacillus subtilis and S. aureus with MIC of 0.236, 0.355 μg/mL, respectively. What's more, it showed the most potent activity against SaFabI with IC50 of 0.57 μM. Molecular docking of 4 g into S. aureus Enoyl-ACP-reductase active site were performed to determine the probable binding mode, while the QSAR model was built to check the previous work as well as to introduce new directions.

Keywords

3D-QSAR; Antibacterial activities; Coumarin derivatives; Molecular docking; SaFabI.

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