title: Virtual screening to identify lead inhibitors for bacterial NAD synthetase (NADs).
abstract: Virtual screening was employed to identify new drug-like inhibitors of NAD synthetase (NADs) as antibacterial agents. Four databases of commercially available compounds were docked against three subsites of the NADs active site using FlexX in conjunction with CScore. Over 200 commercial compounds were purchased and evaluated in enzyme inhibition and antibacterial assays. 18 compounds inhibited NADs at or below 100 microM (7.6% hit rate), and two were selected for future SAR studies.
authors.affiliation: Center for Biophysical Sciences and Engineering, University of Alabama at Birmingham, 1025 18th Street South, Birmingham, AL 35294, United States.
authors.forename: Whitney Beysselance
authors.initials: WB
authors.lastname: Moro
authors.forename: Zhengrong
authors.initials: Z
authors.lastname: Yang
authors.forename: Tasha A
authors.initials: TA
authors.lastname: Kane
authors.forename: Christie G
authors.initials: CG
authors.lastname: Brouillette
authors.forename: Wayne J
authors.initials: WJ
authors.lastname: Brouillette
mesh_terms: D019732:Amide Synthases / Q000037:antagonists & inhibitors* / Q000378:metabolism; D000900:Anti-Bacterial Agents / Q000737:chemistry* / Q000494:pharmacology; D003198:Computer Simulation; D016208:Databases, Factual; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D012984:Software
chemical_list: D000900:Anti-Bacterial Agents; D004791:Enzyme Inhibitors; D019732:Amide Synthases; C038479:NAD+ synthase