Identification of novel and selective agonists for ABA receptor PYL3.
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.
['Singh|Rahul|R|', 'Bhardwaj|Vijay Kumar|VK|', 'Sharma|Jatin|J|', 'Purohit|Rituraj|R|']
D000040:Abscisic Acid D017360:Arabidopsis D029681:Arabidopsis Proteins D008024:Ligands D009281:Naphthalenes D011956:Receptors, Cell Surface D015398:Signal Transduction D013449:Sulfonamides
ABA LE LLE MD-Simulations MM-PBSA PP2Cs