A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of liriodenine is presented using B3LYP function with 6-311G (2d, p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing similar values. In addition, natural bond orbitals (NBOs), HOMO-LUMO energy gap, mapped molecular Electrostatic Potential (MEP) surface calculation, first and second order hyperpolarizabilities were also performed with the same calculation level. Theoretical UV spectrum agreed well with the measured experimental data, with transitions assigned. The molecular electrostatic potential map shows opposite potentials regions that forms hydrogen bonds that stabilize the dimeric form, which were confirmed by the close values related to the C O bond stretching between the dimeric form and the experimental IR spectra (1654 cm^− 1 for the experimental, 1700 cm^− 1 for the dimer form). Calculated HOMO/LUMO gaps shows the excitation energy for Liriodenine, justifying its stability and kinetics reaction. Molecular docking studies with Candida albicans dihydrofolate reductase (DHFR) and Candida albicans secreted aspartic protease (SAP) showed binding free energies values of − 8.5 and − 8.3 kcal/mol, suggesting good affinity between the liriodenine and the target macromolecules.

使用6-311G（2d，p）基组的B3LYP函数，对Liriodenine的结构，振动和电子性质进行了组合的实验和理论DFT研究。在相关文献中，将理论几何优化数据与X射线数据进行了比较，以得到相似的结构，显示出相似的值。此外，还以相同的计算水平执行了自然键轨道（NBO），HOMO-LUMO能隙，映射分子静电势（MEP）表面计算，一阶和二阶超极化率。理论紫外光谱与测得的实验数据吻合得很好，并指定了跃迁。分子静电势图显示形成氢键的相反电势区域，该氢键稳定了二聚体形式， O键在二聚体形式和实验IR光谱之间拉伸（实验1654 cm ^-1，二聚体1700 cm ^-1）。计算出的HOMO / LUMO间隙显示了鹅绒素的激发能，证明了其稳定性和动力学反应。与白色念珠菌二氢叶酸还原酶（DHFR）和分泌白色天冬氨酸蛋白酶（SAP）的白色念珠菌的分子对接研究表明，结合自由能值分别为-8.5和-8.3 kcal / mol，这表明天芥菜碱与目标大分子之间具有良好的亲和力。