Mercaptopurine with the scientific name of 1.7-dihydro-6H-purine-6-thione and brand name of Purinethol, is among cancer treatment drugs. Accordingly, it is used to prevent the formation and expansion of cancer cells, the high solubility of which is effective on their better performance. In this study, using the calculations of Density functional theory (DFT) at level PW91/6-31(d), the stability of the drug structure in green and aqueous solvents was investigated, and by performing both NBO (Natural band orbital) and NMR (Nuclear magnetic resonance) calculations, the amount of molecular stability was calculated and no decay of the structure was found. Thereafter, in the laboratory section, the absorption spectrum of UV-Vis were investigated in both aqueous and alcoholic solvents and solubility of the drug. DFT calculations and laboratory results indicated the preservation of electronic properties of the drug structure in aqueous and alcoholic solvents as well as the increased solubility of the drug in alcoholic solvents compared with aqueous. Correspondingly, this is very important in the drug’s design and synthesis of similar drugs with less harm.

中文翻译：

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通过光谱研究和 DFT 研究巯嘌呤作为抗癌药物在绿色溶剂中的溶解度

巯嘌呤的学名是1.7-二氢-6H-嘌呤-6-硫酮，商品名是嘌呤醇，是一种癌症治疗药物。因此，它被用来防止癌细胞的形成和扩张，其高溶解度对其更好的性能有效。在这项研究中，使用PW91/6-31(d)级别的密度泛函理论（DFT）计算，研究了药物结构在绿色和水性溶剂中的稳定性，并通过执行NBO（自然带轨道）和NMR（核磁共振）计算，计算出分子稳定量，未发现结构衰变。此后，在实验室部分，研究了水性和酒精溶剂中的紫外-可见吸收光谱以及药物的溶解度。DFT 计算和实验室结果表明，与水性溶剂相比，药物结构在水性和醇性溶剂中的电子特性得以保留，并且药物在醇性溶剂中的溶解度增加。相应地，这对于药物的设计和合成危害较小的同类药物来说非常重要。