We designed, prepared and evaluated a new ligand Ethyl 2-(4-(5, 9-dihydro-6-hydroxy-2-mercapto-4H-purin-8-ylthio) thiophen-2-yl)-2-oxoacetate for anticancer activity against a panel of the human breast cancer cell. The FT-IR and FT-Raman spectroscopies represent one of the most powerful techniques to study chemical bonding and chemistry identify molecular structure. The results of a study on the Geometries, Electrostatic potential energy map and electronic properties of 6HPET were investigated by ab initio and Density Functional Theory (DFT) with B3LYP functional. The Protein-Ligand (6HPET) interaction plays a significant role in structural properties of the designed drug molecule. Molecular docking results were performed by using the FlexX and LeadIT docking software and the binding energies were obtained as scores from -31.976, -30.8060 and -29.2660 kcal/mol. The above-mentioned compounds can be utilized to the breast cancer therapy and it leads a way to create platforms for chemotherapy or hormonal therapy of breast cancer treatments.

我们设计，制备和评估了新的配体乙基2-（4-（5，9-二氢-6-羟基-2-巯基-4H-嘌呤-8-基硫基）噻吩-2-基）-2-氧代乙酸酯对人类乳腺癌细胞的活性。FT-IR和FT-Raman光谱学是研究化学键和化学识别分子结构的最强大技术之一。通过从头算和具有B3LYP功能的密度泛函理论（DFT）研究了6HPET的几何形状，静电势能图和电子性质的研究结果。蛋白质-配体（6HPET）相互作用在所设计药物分子的结构性质中起着重要作用。通过使用FlexX和LeadIT对接软件进行分子对接结果，结合能的得分分​​别为-31.976，-30.8060和-29。2660大卡/摩尔 上述化合物可以用于乳腺癌治疗，并且它为创建用于乳腺癌治疗的化学疗法或激素疗法的平台的方法提供了途径。