J Agric Food Chem. 2020 Aug 12;68(32):8524-8534. doi: 10.1021/acs.jafc.0c02154. Epub 2020 Aug 3.
In plants, biosynthesized ABA undergoes two important physiological processes of signal transduction and metabolism simultaneously. In this study, we described a class of ABA receptor agonist/antagonist switching probes APA, which can regulate the agonistic activity or antagonistic activity according to the length of a 6'-alkoxyl chain. From APA1 to APA6, with the extension of the alkoxyl chain, it showed a gradually increased receptor-binding potential and decreased HAB1 inhibition activity. Theoretical analysis based on molecular docking and molecular dynamics simulation revealed that some factors outside the ligand-binding pocket in receptors could also affect the binding of the ligand to the receptor, for example, the van der Waals interaction between the alkyl chain in APA and the 3'-tunnel of ABA receptors made it bind more tightly than -PhABA. This enhanced binding made it an antagonist rather than a weakened agonist.
在植物中，生物合成的 ABA 同时经历两个重要的信号转导和代谢生理过程。在本研究中，我们描述了一类 ABA 受体激动剂/拮抗剂转换探针 APA，它可以根据 6′-烷氧基链的长度来调节激动剂活性或拮抗剂活性。从 APA1 到 APA6，随着烷氧基链的延长，它表现出逐渐增加的受体结合潜力和降低的 HAB1 抑制活性。基于分子对接和分子动力学模拟的理论分析表明，受体中配体结合口袋外的一些因素也会影响配体与受体的结合，例如，APA 中烷基链与 ABA 受体 3′-隧道之间的范德华相互作用使其比-PhABA 结合得更紧密。这种增强的结合使其成为拮抗剂而不是减弱的激动剂。
