Moro Whitney Beysselance, Yang Zhengrong, Kane Tasha A, Brouillette Christie G, Brouillette Wayne J
Center for Biophysical Sciences and Engineering, University of Alabama at Birmingham, 1025 18th Street South, Birmingham, AL 35294, United States.
Bioorg Med Chem Lett. 2009 Apr 1;19(7):2001-5. doi: 10.1016/j.bmcl.2009.02.034. Epub 2009 Feb 12.
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.
采用虚拟筛选来鉴定新型类药物的烟酰胺腺嘌呤二核苷酸合成酶（NADs）抑制剂作为抗菌剂。使用FlexX结合CScore，将四个市售化合物数据库与NADs活性位点的三个亚位点进行对接。购买了200多种商业化合物，并在酶抑制和抗菌试验中进行评估。18种化合物在100微摩尔或更低浓度下抑制NADs（命中率为7.6%），并选择了两种用于未来的构效关系研究。
