title: Pharmacophore-based virtual screening: the discovery of novel methionyl-tRNA synthetase inhibitors.
abstract: We have performed virtual screening of a chemical database of 508,143 commercially available chemicals to search for new methionyl-tRNA synthetase (MetRS) inhibitors. In this study, potent lead compounds with a novel skeleton, including compound 27 with IC50 = 237 nM, were successfully identified as Escherichia coli MetRS inhibitors.
authors.affiliation: Laboratory of Medicinal Chemistry, Research Institute of Pharmaceutical Sciences, College of Pharmacy, Seoul National University, Shinlim-Dong, Kwanak-Ku, Seoul 151-742, Republic of Korea.
authors.forename: Su Yeon
authors.initials: SY
authors.lastname: Kim
authors.forename: Yeon-Sook
authors.initials: YS
authors.lastname: Lee
authors.forename: Taehee
authors.initials: T
authors.lastname: Kang
authors.forename: Sunghoon
authors.initials: S
authors.lastname: Kim
authors.forename: Jeewoo
authors.initials: J
authors.lastname: Lee
mesh_terms: D001665:Binding Sites; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D004926:Escherichia coli / Q000201:enzymology; D008718:Methionine-tRNA Ligase / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism*; D008958:Models, Molecular; D015394:Molecular Structure; D013329:Structure-Activity Relationship
chemical_list: D004791:Enzyme Inhibitors; D008718:Methionine-tRNA Ligase