Abstract Mangiferin (MFN) is an anti-viral agent of H1N1 influenza virus which was reported to inhibit H1N1 neuraminidase (NA) enzyme with IC50 value of 0.82 μM. The MFN molecule was optimized using DFT method employing 6-31G(d,p) and 6-311G(d,p) basis sets. The experimental FT-IR and FT-Raman were performed for MFN molecule and compared with theoretical value. The MEP, NBO, global and local reactivity descriptors were used to describe the reactivity, selectivity and stability of MFN molecule. The electronic properties like UV-Vis absorption spectra and HOMO-LUMO band gap energy values are computed through TD-DFT approach. The biological activity of lead molecule was examined with the help of drug-likeness and ADMET predictions. A molecular docking investigation was carried out to interpret the binding mode and intermolecular interactions of MFN molecule in the active site of H1N1 NA enzyme. MFN molecule exhibits good biological activity and the observed results are exempt to helpful in drug design.

中文翻译：

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芒果苷（H1N1 流感病毒的抗病毒剂）的光谱研究、量子化学计算和分子对接研究

摘要 Mangiferin (MFN) 是 H1N1 流感病毒的抗病毒剂，据报道它抑制 H1N1 神经氨酸酶 (NA) 酶，IC50 值为 0.82 μM。MFN 分子使用 DFT 方法进行优化，采用 6-31G(d,p) 和 6-311G(d,p) 基组。对MFN分子进行了FT-IR和FT-Raman实验，并与理论值进行了比较。MEP、NBO、全局和局部反应性描述符用于描述MFN分子的反应性、选择性和稳定性。通过 TD-DFT 方法计算 UV-Vis 吸收光谱和 HOMO-LUMO 带隙能量值等电子特性。在药物相似性和 ADMET 预测的帮助下检查了先导分子的生物活性。进行了分子对接研究，以解释 MFN 分子在 H1N1 NA 酶活性位点的结合模式和分子间相互作用。MFN分子表现出良好的生物活性，观察结果有助于药物设计。