The Moe Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing, 102206, China.
Environ Sci Pollut Res Int. 2021 Mar;28(9):11302-11316. doi: 10.1007/s11356-020-11366-y. Epub 2020 Oct 28.
Cyanobacteria are photosynthetic autotrophic aquatic prokaryotes. One of the methods for controlling cyanobacterial blooms is to destroy the phycobiliproteins required for photosynthesis. In this study, to improve the biodegradation of the fluoroquinolones through inhibit cyanobacteria, the molecular docking scores of 32 fluoroquinolones (FQs) with four categories of phycobiliproteins from cyanobacteria were calculated after sine normalization to characterize the binding ability between them. A two-dimensional quantitative structure-activity relationship (2D-QSAR) model was constructed based on the comprehensive scores. Danofloxacin (DAN) with the highest comprehensive score was chosen for molecular modification. When docking with four categories of phycobiliproteins from cyanobacteria, the docking values of DAN-11 and DAN-16 were increased up to 35.75%. Moreover, their functional characteristics and environmentally friendly predictive values were improved. When the DAN-11 and DAN-16 molecules docked with the other cyanobacterial phycobiliproteins, indicating that the designed DAN derivatives had general applicability to poison cyanobacteria, the weak interaction forces might increase the binding ability between the DAN derivatives and the receptor phycobiliprotein compared with the target molecule.
蓝藻是能进行光合作用的水生原核生物。控制蓝藻水华的方法之一是破坏光合作用所需的藻胆蛋白。在这项研究中，为了通过抑制蓝藻来提高氟喹诺酮类药物的生物降解性，对 32 种氟喹诺酮类药物（FQs）与蓝藻中四类藻胆蛋白的分子对接评分进行了正弦归一化计算，以表征它们之间的结合能力。基于综合评分构建了二维定量构效关系（2D-QSAR）模型。选择具有最高综合评分的丹诺沙星（DAN）进行分子修饰。当与蓝藻的四类藻胆蛋白对接时，DAN-11 和 DAN-16 的对接值增加到 35.75%。此外，还提高了它们的功能特性和环保预测值。当 DAN-11 和 DAN-16 分子与其他蓝藻藻胆蛋白对接时，表明设计的 DAN 衍生物对毒化蓝藻具有普遍适用性，与靶分子相比，弱相互作用力可能会增加 DAN 衍生物与受体藻胆蛋白之间的结合能力。
