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In Silico Screening of a Novel Inhibitor of β-Ketoacyl Acyl Carrier Protein Synthase I
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  • In Silico Screening of a Novel Inhibitor of β-Ketoacyl Acyl Carrier Protein Synthase I
  • In Silico Screening of a Novel Inhibitor of β-Ketoacyl Acyl Carrier Protein Synthase I
저자명
Lee. Jee-Young,Jeong. Ki-Woong,Lee. Ju-Un,Kang. Dong-Il,Kim. Yang-Mee
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2011년|32권 5호|pp.1645-1649 (5 pages)
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대한화학회
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정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

[ ${eta}$ ]Ketoacyl acyl carrier protein synthase I (KAS I) is involved in the elongation of unsaturated fatty acids in bacterial fatty acid synthesis and a therapeutic target of designing novel antibiotics. In this study, we performed receptor-oriented pharmacophore-based in silico screening of E. coli KAS I (ecKAS I) with the aim of identifying novel inhibitors. We determined one pharmacophore map and selected 8 compounds as candidates ecKAS I inhibitors. We discovered one antimicrobial compound, YKAe1008, N-(3-pyridinyl) hexanamide, displaying minimal inhibitory concentration (MIC) values in the range of 128-256 ${mu}g/mL$ against MRSA and VREF. YKAe1008 was subsequently assessed for binding to ecKAS I using saturation-transfer difference NMR spectroscopy. Further optimization of this compound will be carried out to improve its antimicrobial activity and membrane permeability against bacterial cell membrane.