Abscisic acid (ABA) although complicated and expensive to produce, plays an important role in signalling responsible for regulation of developmental manifestations such as seed maturation and surviving through stress conditions. Hence, development of cost effective molecules with minimal side effects that mimic the functions of ABA is the need of the hour. In this agreement, we screened a series of 27 in-house synthesized 3-methyleneisoindolin-1-one molecules over three ABA receptors (PYR1, PYL1, and PYL3). The commercial ABA agonist Pyrabactin was taken as a standard ligand in this study. The top three molecules for each receptor were selected and further evaluated to estimate the dynamical contribution and complex stability via Molecular Mechanics-Poisson Boltzmann surface area calculations. Two molecules (Mol26 and Mol25) showed higher binding free energy and stable complex conformation for PYL3 in comparison to Pyrabactin. This study revealed the structural basis of the binding mechanism of 3-methyleneisoindolin-1-one molecules with ABA receptors. Mol26 and Mol25 were identified for the development of specific PYL3 agonists with a vast potential in agriculture to accentuate the ABA like action in plants.

脱落酸（ABA）虽然生产复杂且价格昂贵，但在调节发育表现（如种子成熟和在压力条件下生存）的信号传导中起重要作用。因此，迫切需要开发具有最小副作用且可模仿ABA功能的具有成本效益的分子。在此协议中，我们筛选了三个ABA受体（PYR1，PYL1和PYL3）上的一系列27个内部合成的3-亚甲基异吲哚-1-酮分子。在本研究中，将商用ABA激动剂吡菌素作为标准配体。选择每个受体的前三个分子，并通过Molecular Mechanics-Poisson Boltzmann表面积计算进一步评估其动力学贡献和复杂稳定性。与Pyrabactin相比，PYL3的两个分子（Mol26和Mol25）显示出更高的结合自由能和稳定的复合构象。该研究揭示了3-亚甲基异吲哚-1-酮分子与ABA受体结合机制的结构基础。已鉴定出Mol26和Mol25可用于开发特定的PYL3激动剂，在农业上具有极大的潜力，可增强植物中ABA的作用。