Plant metabolites including ascorbic acid (AA), reduced glutathione (GSH), serotonin, jasmonic acid (JA) and salicylic acid (SA) alleviate metal/metalloid-induced stress in plants, mainly by regulating the redox homeostasis. This possibly improves stress tolerance and augments productivity. The present computational modeling analysis was performed to understand the potential of these five metabolites in ameliorating metal/metalloid stress in rice, using dehydroascorbate reductase (DHAR) as a model. Six metal/metalloid ions (As³⁺, As⁵⁺, Cd²⁺, Cu²⁺, Pb²⁺, Zn²⁺) were used in the study, and the relative affinity, binding geometry and electrostatic surfaces of secondary metabolites and ions with the active site of DHAR were predicted. The results revealed that all the metabolites and ions may potentially interact with the active catalytic site of DHAR. However, the free energies of binding (docking score) of the metabolites (ranging from − 50.64 to − 81.56 kcal/mol) were many-folds higher than those of the ions (ranging from − 16.21 to − 16.23 kcal/mol). On comparison, the docking score of As³⁺ was found to be 28.29% of that of AA. Further, compared to AA, SA had lower score, and GSH, JA and serotonin showed 1.42-, 1.30- and 1.18-fold higher score than AA. Further analysis revealed that the electrostatic surfaces of the metabolites and ions overlap with one another. Statistical analysis was performed to determine the properties of the ligands which are crucial in facilitating interaction of the ligands. Based on the findings, it is argued that the secondary metabolites may interfere with the binding of the ions with DHAR, and when present in higher quantities, these metabolites may ameliorate metal/metalloid-induced stress responses.

植物代谢物包括抗坏血酸（AA），还原型谷胱甘肽（GSH），5-羟色胺，茉莉酸（JA）和水杨酸（SA），主要是通过调节氧化还原稳态来缓解金属/准金属诱导的胁迫。这可能会提高压力承受能力并提高生产率。使用脱氢抗坏血酸还原酶（DHAR）作为模型，进行了本计算模型分析，以了解这五种代谢物在缓解水稻金属/类金属胁迫中的潜力。六种金属/准金属离子（As ³⁺，As ⁵⁺，Cd 2 ⁺，Cu 2 ⁺，Pb 2 ⁺，Zn ²⁺）用于研究，并预测了次级代谢物和离子与DHAR活性位点的相对亲和力，结合几何形状和静电表面。结果表明，所有代谢物和离子都可能与DHAR的活性催化位点相互作用。但是，代谢物的结合自由能（对接得分）（从-50.64到-81.56 kcal / mol）比离子的结合能（从-16.21到-16.23 kcal / mol）高很多倍。相比之下，对接得分为³⁺被发现是AA的28.29％。此外，与AA相比，SA得分较低，而GSH，JA和5-羟色胺的得分比AA高1.42倍，1.30倍和1.18倍。进一步的分析表明，代谢物和离子的静电表面相互重叠。进行统计分析以确定配体的性质，这对促进配体的相互作用至关重要。基于这些发现，有人认为次生代谢物可能会干扰离子与DHAR的结合，当其含量较高时，这些代谢物可能会改善金属/准金属诱导的应力反应。