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Department of Chemistry, Konkuk University, Seoul 143-701, KoreaReceived January 31, 2011, Accepted February 12, 2011β-Ketoacyl acyl carrier protein synthase I (KAS I) is involved in the elongation of unsaturated fatty acids inbacterial fatty acid synthesis and a therapeutic target of designing novel antibiotics. In this study, we performedreceptor-oriented pharmacophore-based in silico screening of E. coli KAS I (ecKAS I) with the aim ofidentifying novel inhibitors. We determined one pharmacophore map and selected 8 compounds as candidatesecKAS I inhibitors. We discovered one antimicrobial compound, YKAe1008, N-(3-pyridinyl) hexanamide,displaying minimal inhibitory concentration (MIC) values in the range of 128-256 μg/mL against MRSA andVREF. YKAe1008 was subsequently assessed for binding to ecKAS I using saturation-transfer differenceNMR spectroscopy. Further optimization of this compound will be carried out to improve its antimicrobialactivity and membrane permeability against bacterial cell membrane. Key Words : FAS, KAS I, In silico Screening, STD-NMR, AntibioticsIntroductionBecause fatty acids are formed a major component of allcell membranes of bacteria, fatty acid biosynthesis is theattractive target for antimicrobial and antimalarial drugdiscovery.

In Silico Screening of a Novel Inhibitor of β-Ketoacyl Acyl Carrier Protein Synthase I