Vocational School of Health Services, Giresun University, 28200 Giresun, Turkey.
Sorgun Vocational School, Bozok University, 66700 Yozgat, Turkey.
Molecules. 2022 Mar 28;27(7):2193. doi: 10.3390/molecules27072193.
The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO-LUMO energies using time-dependent (TD) DFT revealed that charge transfer occurs within the molecule, and probable transitions in the four solvents were identified. The in silico absorption, distribution, metabolism, and excretion (ADME) analysis was performed in order to determine some physicochemical, lipophilicity, water solubility, pharmacokinetics, drug-likeness, and medicinal properties of the molecule. Finally, molecular docking calculation was performed, and the results were evaluated in detail.
标题化合物被合成并进行了结构表征。对化合物的理论红外（IR）、NMR（使用 GIAO 技术）、紫外（UV）和非线性光学（NLO）性质在四种不同溶剂中进行了计算。使用时间依赖（TD）DFT 计算的 HOMO-LUMO 能量表明电荷在分子内转移，并且确定了四种溶剂中的可能跃迁。为了确定分子的一些物理化学、亲脂性、水溶性、药代动力学、类药性和药用性质，进行了计算机吸收、分布、代谢和排泄（ADME）分析。最后，进行了分子对接计算，并详细评估了结果。
