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

Abstract

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 the AsA–GSH cycle. The metabolites showed strong interactions at the active sites of the enzymes. When the electrostatic surfaces of the metabolites and the ions were generated, it revealed that the surfaces overlap in the case of DHAR of rice and wheat, and MDHAR of rice. Thus, it was hypothesized that the metabolites may prevent the interaction of ions with the enzymes. This is an interesting approach to decipher the mechanism of action of secondary metabolites against the metal or metalloid - induced stress responses in cereals by aiming at specific targets. The findings of the present study are reasonably significant and may be the beginning of an interesting and useful approach towards comprehending the role of secondary metabolites for stress amelioration and mitigation in cereals grown under acidic soil conditions.

An In Vitro and In Silico Perspective Study of Seed Priming with Zinc on the Phytotoxicity and Accumulation Pattern of Arsenic in Rice Seedlings

“…Of late, we have used molecular docking tools to predict the possible interactions of metal/metalloid ions with such targets of different plants [ 48 , 49 , 50 , 51 ]. In the present study, in vitro analysis revealed that As 3+ may affect the antioxidant system of rice, and thus, it was thought prudent to perform an in silico analysis.…”

“…The other docking parameters were the same as that of the Mn-SOD. The five best-docked poses of all the ligands, in terms of docking score, were considered for further analysis, following the methodology provided by Choudhury et al [ 49 ].…”

“…Molecular docking tools are employed to predict the direct interactions between such molecules. Using such computational tools, we have performed a few studies to predict the interactions of metal and metalloid ions on the vital enzymes of different crops [ 48 , 49 , 50 , 51 ], and the results were promising, which have opened a new avenue of plant stress research. In line with our earlier works, the present study uses molecular docking to predict the possible interactions of As 3+ ions with four antioxidant enzymes of rice, viz.…”

The intertwining of Zn-finger motifs and abiotic stress tolerance in plants: Current status and future prospects

“…), attack by weeds, and insects, as well as by abiotic components also ( Moulick et al, 2018d ; Ghosh et al., 2020a ; Ghosh et al., 2020b ; Ghosh et al., 2021 ; Ghosh et al., 2022a ; Ghosh et al., 2022b ; Mateos Fernández et al., 2022 ; Tonnang et al., 2022 ; Jain et al., 2022a ; Jain et al., 2022b ). Among the abiotic stress including heat and chilling stress ( Aslam et al., 2022 ; Haider et al., 2022 ; Ullah et al., 2022 ; Verma et al., 2022 ), limitation of water (drought), limitation of nutrients, elevated levels of salt, and hazardous/toxic metals and metalloids in the soil ( Hernandez et al., 2000 ; Moulick et al., 2019 ; Saha et al., 2019 ; Sahoo et al., 2019 ; Moulick et al., 2021 ; Choudhury et al., 2022a ; Choudhury et al., 2022b ; Choudhury and Moulick, 2022 ; Mazumder et al., 2022 ).…”

Drought-Induced Oxidative Stress in Pearl Millet (Cenchrus americanus L.) at Seedling Stage: Survival Mechanisms through Alteration of Morphophysiological and Antioxidants Activity

“…Today, among the other constraints present in the agro-environmental system (like heavy metals, salinity, etc.) drought is one of the most devastating abiotic stresses that strongly affect agriculture and threaten global food security [ 1 , 2 , 3 , 4 , 5 , 6 , 7 ]. The emergence of recurrent droughts has resulted in the desertification of agricultural lands and often rendering it unusable for a prolonged period.…”