Cell death is critical to human health and is associated with a variety of medical conditions. Therefore, new controllers of cell death are needed for the treatment of diverse diseases. In particular, nanoparticles (NP) are now regularly used in various applications, including a variety of products and medicines. Gold nanoparticles (GNPs) are widely used in the medical field against A549 lung carcinoma cells. The present study is devoted to developing computational models of the cellular uptake potentials by A549 cells of gold nanoparticles (GNPs) under various conditions. Simplified molecular input-line entry system (SMILES) is an efficient tool to represent the molecular structure by a sequence of symbols. Quasi-SMILES represents an extended version of SMILES where symbols to denote physicochemical and/or biochemical conditions are added. In other words, the quasi-SMILES represents a biochemical (medical) phenomenon related to the whole matter (not only molecular structure). We developed models for the cellular utpake potential of gold nanoparticles (GNPs) in A549 [10–11 g Au/Cell] under various conditions based on quasi-SMILES using the Monte Carlo method. The statistical quality of these models is quite good.

细胞死亡对人类健康至关重要，并且与多种医疗状况有关。因此，需要新的细胞死亡控制者来治疗多种疾病。特别是，纳米颗粒 (NP) 现在经常用于各种应用，包括各种产品和药物。金纳米粒子 (GNPs) 广泛应用于医学领域对抗 A549 肺癌细胞。本研究致力于开发 A549 细胞在各种条件下对金纳米粒子 (GNP) 的细胞摄取电位的计算模型。简化的分子输入行输入系统 (SMILES) 是一种通过符号序列表示分子结构的有效工具。Quasi-SMILES 代表 SMILES 的扩展版本，其中添加了表示物理化学和/或生化条件的符号。换句话说，准微笑代表了一种与整个物质（不仅仅是分子结构）相关的生化（医学）现象。我们使用蒙特卡罗方法基于准 SMILES 在各种条件下开发了 A549 [10–11 g Au/Cell] 中金纳米粒子 (GNP) 的细胞超载电位模型。这些模型的统计质量非常好。