Molecular Topology and Drug Design Unit, Department of Physical Chemistry, University of Valencia, Valencia, Spain.
Microbiology and Plant Pathology-Unit (CSIC Associated), Department of Microbiology, Faculty of Sciences, University of Malaga, Malaga, Spain.
Mol Divers. 2019 May;23(2):371-379. doi: 10.1007/s11030-018-9879-3. Epub 2018 Oct 4.
The aim of the present study is to show how molecular topology can be a powerful in silico tool for the prediction of the fungicidal activity of several diphenylamine derivatives against three fungal species (cucumber downy mildew, rice blast and cucumber gray mold). A multi-target QSAR model was developed, and two strategies were followed. First is the construction of a virtual library of molecules using DesMol2 program and a subsequent selection of potential active ones. Second is the selection of molecules from the literature on the basis of molecular scaffolds. More than 700 diphenylamine derivatives designed and other 60 fluazinam's derivatives with structural similarity higher than 80% were studied. Almost twenty percent of the molecules analyzed show potential activity against the three fungal species.
本研究旨在展示分子拓扑学如何成为预测几种二苯胺衍生物对三种真菌（黄瓜霜霉病、稻瘟病和黄瓜灰霉病）的杀菌活性的强大的计算工具。建立了一个多靶标 QSAR 模型，并采用了两种策略。首先是使用 DesMol2 程序构建分子虚拟库，然后选择潜在的活性分子。其次是根据分子支架从文献中选择分子。研究了 700 多个设计的二苯胺衍生物和其他 60 个结构相似度高于 80%的氟嗪胺衍生物。分析的分子中近 20%显示出对三种真菌的潜在活性。
