In this study, a detailed computational spectroscopic investigation of sabizabulin, a small molecule known as a tubulin inhibitor with potential antineoplastic, antiviral, and anti-inflammatory activities, has been presented. Our work utilizes Density Functional Theory (DFT) calculations to explore molecular optimization, thermodynamic characteristics, and the analysis of normal modes with vibrational assignments. We calculate essential properties such as standard zero-point vibrational energy, entropy, dipole moment, etc., based on data extracted from the optimized molecular structure. Additionally, we examine Mulliken charges and the Molecular Electrostatic Potential (MEP) plot to comprehend the electronic distribution and chemical activity of sabizabulin. Our findings provide valuable insights into the spectroscopic properties of sabizabulin, highlighting its potential therapeutic applications. Our work aims to explore future research directions that could expand the understanding of sabizabulin's actions and enhance its applicability in medical treatments.

在这项研究中，对沙比沙布林（一种被称为微管蛋白抑制剂的小分子，具有潜在的抗肿瘤、抗病毒和抗炎活性）进行了详细的计算光谱研究。我们的工作利用密度泛函理论(DFT) 计算来探索分子优化、热力学特性以及振动分配的简正模态分析。我们根据从优化的分子结构中提取的数据计算基本属性，例如标准零点振动能、熵、偶极矩等。此外，我们还检查了马利肯电荷和分子静电势 (MEP) 图，以了解沙比沙布林的电子分布和化学活性。我们的研究结果为沙比沙布林的光谱特性提供了宝贵的见解，突出了其潜在的治疗应用。我们的工作旨在探索未来的研究方向，以扩大对萨比沙布林作用的理解并增强其在医学治疗中的适用性。