Department of Chemistry, University of Florida, Gainesville, Florida, United States of America.
PLoS One. 2013 Sep 6;8(9):e64547. doi: 10.1371/journal.pone.0064547. eCollection 2013.
Molecular field topology analysis, scaffold hopping, and molecular docking were used as complementary computational tools for the design of repellents for Aedes aegypti, the insect vector for yellow fever, chikungunya, and dengue fever. A large number of analogues were evaluated by virtual screening with Glide molecular docking software. This produced several dozen hits that were either synthesized or procured from commercial sources. Analysis of these compounds by a repellent bioassay resulted in a few highly active chemicals (in terms of minimum effective dosage) as viable candidates for further hit-to-lead and lead optimization effort.
利用分子场拓扑分析、骨架跃迁和分子对接等互补的计算工具，设计针对埃及伊蚊（传播黄热病、基孔肯雅热和登革热的昆虫媒介）的驱避剂。使用 Glide 分子对接软件进行虚拟筛选，评估了大量的类似物。这产生了数十个命中目标，要么通过合成，要么从商业来源获得。通过驱避生物测定分析这些化合物，发现有几种高活性的化学物质（就最低有效剂量而言）是进一步进行命中-先导和先导优化的有前途的候选物。
