Abstract

This work presents the nature of N-benzyloxycarbonyl-l-serine through quantum chemical calculations and spectral analysis. The optimized geometry and vibrational frequencies were computed by density functional theory. The geometric parameters were theoretically obtained and those values were compared with experimental data. The calculated vibrational wavenumbers of the heading compound display exact agreement with the recorded spectrum. The frontier molecular orbital band gap energy confirmed that the heading compound has a good reactivity and stability of the molecule. The theoretical UV-Vis spectrum turned into analysis in gas and with different solvents. The nuclear magnetic resonance spectrum was calculated. Each evaluation was in comparison with the experimental ones. The molecular electrostatic potential energy map is an effective model to identify electrophilic and nucleophilic sites. Further, natural bond orbital and Mulliken charge analysis had been additionally calculated. Drug-likeness studies were carried out. This result shows that the heading compound has a good biological activity. Anticancer activity was tested based on the molecular docking evaluation and it was diagnosed that the heading compound can act as a potential inhibitor of liver cancer.

摘要

这项工作通过量子化学计算和光谱分析介绍了 N-苄氧基羰基-l-丝氨酸的性质。通过密度泛函理论计算优化的几何形状和振动频率。从理论上获得了几何参数，并将这些值与实验数据进行了比较。标题化合物的计算振动波数显示与记录的光谱完全一致。前沿分子轨道带隙能证实标题化合物具有良好的反应活性和分子稳定性。理论 UV-Vis 光谱变成了气体和不同溶剂的分析。计算核磁共振谱。每次评估都与实验进行了比较。分子静电势能图是识别亲电和亲核位点的有效模型。此外，还计算了自然键轨道和 Mulliken 电荷分析。进行了药物相似性研究。该结果表明标题化合物具有良好的生物活性。基于分子对接评价进行抗癌活性测试，诊断标题化合物可作为潜在的肝癌抑制剂。