Abstract

The electronic characterization of monomer and dimer molecule’s C₆H₆O₄ was also calculated using the DFT (B3LYP/6311G++(d,p)) method. The calculated TDOS, HOMO, and LUMO were performed through intramolecular charge transfer to investigate the molecule’s stability. In dimethylsulfoxide (DMSO), the UV spectrum has been determined. According to Swiss-ADME, Aspergillus oryzae is not mutagenic or carcinogenic. Additionally calculated were the Mulliken charges, Fukui indices and MEP. Swiss-ADME was used to forecast predictions and significant descriptors of the compounds’ physicochemical characteristics. The intermolecular interactions were examined using topological analysis techniques like RDG and IRI. For the 1JNK Protein, Aspergillus oryzae has a binding affinity of –6.21.

中文翻译：

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螯合剂作为潜在目标抗氧化剂：DFT、理化性质、拓扑分析和分子内相互作用的分子对接研究

摘要

采用DFT(B3LYP/6311G++( d,p ))方法计算了单体和二聚体分子C ₆ H ₆ O _{4的电子特征。}通过分子内电荷转移计算 TDOS、HOMO 和 LUMO，以研究分子的稳定性。在二甲基亚砜 (DMSO) 中，紫外光谱已确定。据 Swiss-ADME 称，米曲霉不具有致突变性或致癌性。另外还计算了 Mulliken 费用、Fukui 指数和 MEP。Swiss-ADME 用于预测化合物的物理化学特性的预测和重要描述符。使用 RDG 和 IRI 等拓扑分析技术检查分子间相互作用。对于 1JNK 蛋白，米曲霉的结合亲和力为 –6.21。