In this study, we present a systematic computational investigation on the electronic properties of cisplatin (cis-[Pt(Cl)₂(NH₃)₂] (CP) and complex [Pt(Cl)₂L] (1) (L= rubeanic acid) employing all-electron density functional theory. In detail, we analyzed essential molecular properties such as geometrical parameters, ionization energies, electron affinity, highest occupied molecular orbital, and lowest unoccupied molecular orbital energies. Concerning CP, molecule 1 exhibited improved lipophilicity and a pronounced electrophilic property. Furthermore, to investigate and compare the DNA binding capability between CP and molecule 1, we extended the investigation to the guanine and adenine derived complexes, respectively. Complexes of molecule 1 with the adenine and guanine bases followed a similar trend of stability found for CP systems, with the highest affinity found for guanine complexes. Altogether, molecule 1 displayed promising physicochemical and druglikeness features to serve as a starting point for developing a drug-like enough that could be therapeutically useful.

在这项研究中，我们对顺铂（顺式[[Pt（Cl）₂（NH ₃）₂ ]（CP）和复合物[Pt（Cl）₂ L]（1）（L =核糖核酸），采用全电子密度泛函理论，详细分析了基本的分子性质，例如几何参数，电离能，电子亲和力，最高占据的分子轨道能量和最低的未占据分子轨道能量；关于CP，分子1表现出更高的亲脂性并具有明显的亲电特性。此外，为了研究和比较CP与分子1之间的DNA结合能力，我们将研究范围分别扩展到鸟嘌呤和腺嘌呤衍生的复合物。分子1与腺嘌呤和鸟嘌呤碱基的复合物遵循的CP系统具有相似的稳定性趋势，对鸟嘌呤复合物的亲和力最高。总的来说，分子1显示出有前途的理化和类药物特性，可作为开发足够类药物的起点，这种类药物可用于治疗。