几十年来,尿嘧啶是一种与替加氟联合使用的抗肿瘤剂,用于治疗各种人类癌症,包括乳房,前列腺,还有肝癌.因此,有必要探讨尿嘧啶及其衍生物的分子特征。在这里,分子的5-羟甲基尿嘧啶已通过NMR彻底表征,UV-Vis,通过实验和理论分析和FT-IR光谱。使用B3LYP方法在6-311++G(d,p)进行计算以实现基态分子的优化几何参数。为了进一步调查和计算NLO,NBO,NHO分析,还有FMO,利用了改进的几何参数。势能分布用于使用VEDA4程序分配振动频率。NBO研究确定了供体和受体之间的关系。使用MEP和Fukui函数突出了分子的电荷分布和反应区域。使用TD-DFT方法和PCM溶剂模型生成激发态下的空穴和电子密度分布图,以揭示电子特性。还提供了最低未占据分子轨道(LUMO)和最高占据分子轨道(HOMO)的能量和图。HOMO-LUMO带隙估计分子内的电荷传输。当检查5-HMU中的分子间相互作用时,使用Hirshfeld表面分析,并制作了指纹图谱。分子对接研究涉及将5-HMU与六种不同的蛋白质受体对接。分子动力学模拟为配体与蛋白质的结合提供了更好的思路。
For many decades, uracil has been an antineoplastic agent used in combination with tegafur to treat various human cancers, including breast, prostate, and liver cancer. Therefore, it is necessary to explore the molecular features of uracil and its derivatives. Herein, the molecule\'s 5-hydroxymethyluracil has been thoroughly characterized by NMR, UV-Vis, and FT-IR spectroscopy by means of experimental and theoretical analysis. Density functional theory (DFT) using the B3LYP method at 6-311++G(d,p) was computed to achieve the optimized geometric parameters of the molecule in the ground state. For further investigation and computation of the NLO, NBO, NHO analysis, and FMO, the improved geometrical parameters were utilized. The potential energy distribution was used to allocate the vibrational frequencies using the VEDA 4 program. The NBO study determined the relationship between the donor and acceptor. The molecule\'s charge distribution and reactive regions were highlighted using the MEP and Fukui functions. Maps of the hole and electron density distribution in the excited state were generated using the TD-DFT method and PCM solvent model in order to reveal electronic characteristics. The energies and diagrams for the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) were also provided. The HOMO-LUMO band gap estimated the charge transport within the molecule. When examining the intermolecular interactions in 5-HMU, Hirshfeld surface analysis was used, and fingerprint plots were also produced. The molecular docking investigation involved docking 5-HMU with six different protein receptors. Molecular dynamic simulation has given a better idea of the binding of the ligand with protein.