Optimization of hydration sites in plant hormone receptors for agrochemical design

Abstract

Phytohormones are endogenous small molecules derived from common metabolic pathways that regulate key processes in plants, such as defense, development, and growth. Plant hormones are specifically recognized by the binding pocket in their receptors. Phytohormone receptors' agonists and antagonists have the potential to become useful agrochemicals. For this reason, it is necessary to characterize the factors determining the binding affinity and selectivity of these ligands to their receptors. In this work, we employed extensive molecular dynamics simulations coupled with Markov state models to study the binding of eight major classes of plant hormones (auxin, jasmonate, gibberellin, strigolactone, brassinosteroid, cytokinin, salicylic acid, and abscisic acid) to their receptors.