Institute of Pharmaceutical Biology and Phytochemistry (IPBP), University of Münster, PharmaCampus, Corrensstrasse 48, 48149 Münster, Germany.
Institute of Pharmaceutical and Medicinal Chemistry (IPMC), University of Münster, PharmaCampus, Corrensstrasse 48, 48149 Münster, Germany.
Molecules. 2021 Aug 30;26(17):5249. doi: 10.3390/molecules26175249.
On the basis of the finding that various aminoalkyl-substituted chromene and chromane derivatives possess strong and highly selective in vitro bioactivity against , the pathogen responsible for tropical malaria, we performed a structure-activity relationship study for such compounds. With structures and activity data of 52 congeneric compounds from our recent studies, we performed a three-dimensional quantitative structure-activity relationship (3D-QSAR) study using the comparative molecular field analysis (CoMFA) approach as implemented in the Open3DQSAR software. The resulting model displayed excellent internal and good external predictive power as well as good robustness. Besides insights into the molecular interactions and structural features influencing the antiplasmodial activity, this model now provides the possibility to predict the activity of further untested compounds to guide our further synthetic efforts to develop even more potent antiplasmodial chromenes/chromanes.
基于各种氨基烷基取代的色烯和色烷衍生物对导致热带疟疾的病原体具有强且高度选择性的体外生物活性这一发现，我们对这类化合物进行了构效关系研究。利用我们最近研究中 52 种同类化合物的结构和活性数据，我们使用 Open3DQSAR 软件中的比较分子场分析 (CoMFA) 方法进行了三维定量构效关系 (3D-QSAR) 研究。得到的模型显示出出色的内部和良好的外部预测能力以及良好的稳健性。除了深入了解影响抗疟活性的分子相互作用和结构特征外，该模型现在还提供了预测进一步未经测试的化合物活性的可能性，以指导我们进一步的合成工作，开发更有效的抗疟色烯/色烷。
