期刊
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
卷 125, 期 -, 页码 -出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2023.108618
关键词
Sabizabulin; DFT; IR; Raman; MEP
In this study, a detailed computational spectroscopic investigation of sabizabulin was conducted, revealing its molecular structure and chemical properties. The findings are of great significance for further exploring the pharmacological effects of sabizabulin.
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.
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