Quinone compounds have been the subject of extensive research due to their remarkable efficiency and prospective use as drugs and in a variety of fields. In this study, we report the spectroscopic characterization, electronic structure, ADMET evaluation, and molecular docking assessment of 2,6-Bis(phenylamino)-4-(iminophenyl)benzoquinone as an anticancer drug. By using DFT investigations, the vibrational wavenumbers were calculated and utilized to assign vibrational bands, which were found to be in good accordance with the experimentally observed data. The analysis of the UV-Vis spectra revealing an absorption peak from electronic transitions HOMO→LUMO at 547 nm is found to be in good conformity with its experimental value. The HOMO and LUMO frontier molecular orbitals and their associated energies highlighted the mechanism of charge transfer within the molecule and revealed a small energy gap. The chemically reactive sites identified by the MEP surface helped predict the spots of the molecule's biological activity. According to NBO analysis, the π C₉-C₁₀ → π* C₁₁-C₁₂ interaction has the maximum energy stability with 23.74 Kcal/mol., due to π electron delocalization within the ring. At the same level of theory, third-order NLO polarizability was found to be 4-fold stronger than the third-order of P-NA (a prototype NLO molecule). The potential for a safe oral bioavailability drug was identified by computing ADMET parameters and evaluating drug-likeness based on Lipinski's rule of five. The molecular docking study found that the molecule binding to NQO1 receptor protein with superior binding energy -8.69 kcal/mol than previously studied Quinone derivatives. Additionally, molecular dynamics simulations were performed to test the dynamic behavior of the ligand-NQO1 complex. The complex was stable in the binding pocket of the receptor proteins, according to the analysis of the simulation outcomes such as RMSD and RMSF. These results suggests using this molecule as a potential anticancer drug due to its high capability to inhibit the NQO1 enzyme.

醌类化合物因其卓越的效率和作为药物以及在各个领域的预期用途而成为广泛研究的主题。在这项研究中，我们报告了 2,6-双（苯氨基）-4-（亚氨基苯基）苯醌作为抗癌药物的光谱表征、电子结构、ADMET 评估和分子对接评估。通过使用 DFT 研究，振动波数被计算并用于分配振动带，发现它们与实验观察到的数据非常吻合。UV-Vis 光谱分析揭示了电子跃迁 HOMO→LUMO 在 547 nm 处的吸收峰，与实验值非常吻合。HOMO 和 LUMO 前沿分子轨道及其相关能量突出了分子内电荷转移的机制，并揭示了一个小的能隙。MEP 表面识别的化学反应位点有助于预测分子的生物活性点。根据 NBO 分析，π C₉ -C ₁₀  → π* C ₁₁ -C ₁₂由于环内的 π 电子离域，相互作用具有最大的能量稳定性，为 23.74 Kcal/mol。在相同的理论水平上，三阶非线性光学极化率被发现比三阶 P-NA（原型非线性光学分子）强 4 倍。通过计算 ADMET 参数并根据 Lipinski 五法则评估药物相似性，确定了安全口服生物利用度药物的潜力。分子对接研究发现，该分子与NQO1受体蛋白的结合比之前研究的醌类衍生物具有-8.69 kcal/mol的结合能。此外，还进行了分子动力学模拟以测试配体-NQO1 复合物的动态行为。该复合物在受体蛋白的结合口袋中稳定，根据RMSD和RMSF等仿真结果的分析。这些结果表明使用该分子作为潜在的抗癌药物，因为它具有抑制 NQO1 酶的高能力。