PASS和STITCH在丙酮酸和乳酸未知性质验证中的作用。文献综述和作者自己研究的片段

IF 0.2 Q4 MEDICINE, GENERAL & INTERNAL
N. A. Kolotyeva, F. N. Gilmiyarova, O. A. Gusyakova, E. A. Semashkova
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引用次数: 0

摘要

该研究的目的是利用现代计算机建模方法确定丙酮酸盐和乳酸盐的生物活性预测谱,并确定分子间相互作用中潜在的蛋白质伙伴。材料和方法。采用PASS (Prediction of activity Spectra for Substances)软件测定丙酮酸酯和乳酸酯的生物活性谱。使用相互作用化学搜索工具(Search Tool for Interactions Chemicals, STITCH)预测小分子潜在的蛋白质相互作用伙伴。结果。结果表明,丙酮酸酯和乳酸酯具有不同的生物活性、分子机制和药理作用。这些包括调节脂质、蛋白质和碳水化合物代谢以及对酶活性和基因表达的影响。介绍了其抗缺氧、抗缺血、抗毒性、免疫调节、抗炎、抗病毒、血管保护和细胞保护作用。预测了丙酮酸和乳酸的神经保护和抗神经毒性作用。结论。通过计算机模拟方法揭示了乳酸和丙酮酸的生物活性谱,并对蛋白质相互作用伙伴进行了表征。我们研究的小分子在介质、激素、受体、免疫、炎症、抗菌、抗病毒反应和基因表达的功能和调节中起协调作用。本文讨论了天然中间体作为治疗缺血性中风、急性神经系统疾病和神经退行性疾病的药物的使用,这是基于代谢物对神经可塑性的刺激作用。这些特性可能通过受体的构象重排、活性结合中心、多个基因的表达以及催化蛋白和其他蛋白功能表现的变化来表现。获得的数据将明显扩大我们对小分子在分子间代谢物-蛋白质相互作用中的作用的理解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
The role of PASS and STITCH in the verification of unknown properties of pyruvate and lactate. Literature review and fragments of authors’ own research
The aim of the study was to identify the predicted spectrum of biological activity of pyruvate and lactate using modern computer modeling methods and to determine potential protein partners in intermolecular interaction. Materials and methods. The biological activity spectrum of pyruvate and lactate by the structural formula was determined using the PASS (Prediction of Activity Spectra for Substances) software. Potential protein interaction partners for small molecules were predicted using the Search Tool for Interactions Chemicals (STITCH). Results. Analyzing the obtained results in silico reveals that pyruvate and lactate exhibit diverse biological activities, molecular mechanisms, and pharmacological effects. These include regulation of lipid, protein, and carbohydrate metabolism and effects on enzyme activity and gene expression. The data on the antihypoxic, antiischemic, antitoxic, immunomodulatory, antiinflammatory, antiviral, vasoprotective, and cytoprotective effects are presented. The neuroprotective and antineurotoxic effects of pyruvate and lactate are predicted. Conclusion. The spectrum of biological activities of lactate and pyruvate were revealed by computer modeling methods, and protein interaction partners were characterized. The small molecules we studied have a coordinating role in the functioning and modulation of mediator, hormonal, receptor, immune, inflammatory, antibacterial, and antiviral responses and gene expression. The use of natural intermediates as therapeutic agents for the treatment of ischemic stroke, acute neurological disorders, and neurodegeneration is discussed, which is underlain by the stimulating effect of metabolites on neuroplasticity. These properties may be manifested through conformational rearrangement of receptors, active binding centers, expression of multiple genes, and changes in the functional manifestations of catalytic and other proteins. The obtained data will obviously expand our understanding of the role of small molecules in intermolecular metabolite – protein interactions.
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来源期刊
Byulleten Sibirskoy Meditsiny
Byulleten Sibirskoy Meditsiny MEDICINE, GENERAL & INTERNAL-
CiteScore
0.70
自引率
50.00%
发文量
102
审稿时长
8 weeks
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