评估deucravacitinib和乙醇的非共价相互作用,特别参考基于赫什菲尔德分区的独立梯度模型
Jisha Mary Thomas1,2, Abdullah Y Alzahrani3, Priyadharshini Govindarajan4
1Centre for Theoretical and Computational Chemistry, Department of Chemistry, St Berchmans College (Autonomous), Changanassery, Kerala 686101, India.
The journal of physical chemistry. B
|October 14, 2024
概括
这项研究计算优化了deucravacitinib-乙醇相互作用,确定了关键的键,并确认3系统是最稳定的配置. 计算分析揭示了对deucravacitinib的关键见解.
科学领域:
- 计算化学的计算化学
- 分子相互作用 分子相互作用
- 药物发现 药物发现 药物发现
背景情况:
- 德乌克拉维西提尼布是一种重要的治疗药物.
- 了解其分子相互作用对于药物开发至关重要.
- 计算方法为研究这些相互作用提供了强大的工具.
研究的目的:
- 为了计算优化deucravacitinib结构.
- 为了研究deucravacitinib和乙醇之间的非共价相互作用.
- 为了确定最稳定的deucravacitinib-乙醇复合物.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 自然债券轨道 (NBO) 分析.
- 非共价相互作用 (NCI) 分析.
- 分子中的原子 (AIM) 分析.
- 基于域的本地对自然轨道合集群 (LED) 分析.
主要成果:
- 鉴定和分析了八种德乌克拉维西提尼布-乙醇系统 (1-8).
- 结合相互作用 (分子间和分子内) 是普遍存在的.
- 具有约束力的能源计算和NCI分析表明,3系统是最稳定的.
- 量化了电荷定位和相互作用强度.
结论:
- 计算分析成功阐明了deucravacitinib和乙醇之间的相互作用景观.
- 该研究确定了特定的结模式,有助于复杂的稳定性.
- 系统3成为最稳定的deucravacitinib-乙醇复合体,为进一步研究提供了有价值的数据.
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