A Computational Study of the Role of Secondary Metabolites for Mitigation of Acid Soil Stress in Cereals Using Dehydroascorbate and Mono-Dehydroascorbate Reductases

The present study investigates the potential ameliorative role of seven secondary metabolites, viz., ascorbate (AsA), reduced glutathione (GSH), jasmonic acid (JA), salicylic acid (SA), serotonin (5-HT), indole–3–acetic acid (IAA) and gibberellic acid (GA3), for mitigation of aluminium (Al3+) and manganese (Mn2+) stress associated with acidic soils in rice, maize and wheat. The dehydroascorbate reductase (DHAR) and mono-dehydroascorbate reductase (MDHAR) of the cereals were used as model targets, and the analysis was performed using computational tools. Molecular docking approach was employed to evaluate the interaction of these ions (Al3+ and Mn2+) and the metabolites at the active sites of the two target enzymes. The results indicate that the ions potentially interact with the active sites of these enzymes and conceivably influence…