Karwowski Boleslaw T
DNA Damage Laboratory of the Food Science Department, Faculty of Pharmacy, Medical University of Lodz, ul. Muszynskiego 1, 90-151 Lodz, Poland.
Molecules. 2024 Dec 17;29(24):5944. doi: 10.3390/molecules29245944.
Each cell in the human body is continually exposed to harmful external and internal factors. During evolution, cells have developed various defence systems, divided into enzymatic and non-enzymatic types, to which low-weight molecule antioxidants belong. In this article, the ionisation potential and electron affinity, as well as global reactivity descriptors of Vitamin C, Melatonin, Uric Acids, and N-acetyl-L-cysteine, were theoretically investigated at the MP-2/aug-cc-pVTZ level of theory in the condensed (aqueous) phase. The vertical ionisation potential and electron affinity are discussed in terms of non-equilibrated and equilibrated solvent-solute interactions. Additionally, at the same theoretical level, the electronic properties of canonical and oxidised derivatives of guanine were analysed. The presented results indicate that the selected antioxidants for this study (Vitamin C, Uric Acid, NAC, and Melatonin) exhibit the highest adiabatic electron affinity, while guanine derivatives (Gua, Gua, Guo, dGuo, Guo, dGuo) are more prone to adiabatic radical cation formation. A red-ox balance (redox homeostasis) is crucial for intracellular signalling pathways that are reactive oxygen and nitrogen species (RO/NS)-dependent. Should this gentle balance be disrupted, either by an overload or deficit of species, physiological consequences may result, which in turn lead to pathological outcomes. On the other hand, maintaining the stability of the above balance of antioxidants/radicals may result in the improved effectiveness and safety of anticancer radiotherapy/chemotherapy or combined therapies with a subsequent increase in a patient's quality of life.
人体中的每个细胞都持续暴露于有害的外部和内部因素中。在进化过程中，细胞已经发展出各种防御系统，分为酶促和非酶促类型，低分子量分子抗氧化剂就属于后者。在本文中，在凝聚（水）相的MP-2/aug-cc-pVTZ理论水平上，从理论上研究了维生素C、褪黑素、尿酸和N-乙酰-L-半胱氨酸的电离势和电子亲和势以及全局反应性描述符。从非平衡和平衡的溶剂-溶质相互作用的角度讨论了垂直电离势和电子亲和势。此外，在相同的理论水平上，分析了鸟嘌呤的规范和氧化衍生物的电子性质。给出的结果表明，本研究中选择的抗氧化剂（维生素C、尿酸、NAC和褪黑素）表现出最高的绝热电子亲和势，而鸟嘌呤衍生物（鸟嘌呤、鸟嘌呤、鸟苷、脱氧鸟苷、鸟苷、脱氧鸟苷）更容易形成绝热自由基阳离子。氧化还原平衡对于依赖活性氧和氮物种（RO/NS）的细胞内信号通路至关重要。如果这种微妙的平衡被破坏，无论是由于这些物种的过载还是不足，都可能产生生理后果，进而导致病理结果。另一方面，维持上述抗氧化剂/自由基平衡的稳定性可能会提高抗癌放疗/化疗或联合治疗的有效性和安全性，从而提高患者的生活质量。
