Irfandi Rizal, Raya Indah, Ahmad Ahyar, Fudholi Ahmad, Santi Santi, Puspa Azalea Wynda, Ratih Tirto Sari Dewi, Jarre Sulistiani, Eka Putri Suriati, Kartina Desy
Doctoral Program, Department of Chemistry, Faculty of Mathematics, and Natural Science, Hasanuddin University, Makassar, Indonesia.
Department of Biology Education, Faculty of Teacher Training and Education, Universitas Puangrimaggalatung, Sengkang, Indonesia.
J Biomol Struct Dyn. 2023;41(22):12938-12950. doi: 10.1080/07391102.2023.2169764. Epub 2023 Jan 23.
Breast cancer continues to be a major health issue for women all over the world. Cancer medications like cisplatin, which are widely used, still have negative side effects. The novel complex was created as a potential anticancer medication candidate that is both effective and safe, with few side effects. The Cu(II) complex using the prolinedithiocarbamate ligands was synthesized in situ. The Cu(II) complexes Characterization by UV-Vis, FT-IR spectroscopy and melting point determination, conductivity, and HOMO-LUMO were studied. Computational NMR spectrum analysis was performed. The interaction of Cu(II)prolineditiocarbamate complex with cancer cell target protein (MCF-7) was confirmed by molecular docking and molecular dynamic. The pharmacokinetic/ADMET properties were also performed on the complex. Results of the cytotoxic complex test against cancer cells (MCF-7) undergoing apoptosis with an IC50 value of 13.64 µg/mL showed high anticancer activity in MCF-7 cancer cells. The in-vivo data for Cu(II)prolineditiocarbamate complex was predicted using the Protox online tool with an LD50 value of 2500 mg/kg and belonging to the GHS toxicity class 5, which means the compound has a low acute toxicity effect. The Cu(II) prolineitiocarbamate complex may pave the way for the development of essential metal-based chemotherapy for the treatment of breast cancer.Communicated by Ramaswamy H. Sarma.
乳腺癌仍然是全球女性面临的一个主要健康问题。像顺铂这样广泛使用的癌症药物仍然有负面副作用。这种新型配合物被创制为一种有效且安全、副作用少的潜在抗癌药物候选物。使用脯氨酸二硫代氨基甲酸盐配体原位合成了铜（II）配合物。对铜（II）配合物进行了紫外可见光谱、傅里叶变换红外光谱表征以及熔点测定、电导率和最高占据分子轨道-最低未占据分子轨道研究。进行了计算核磁共振谱分析。通过分子对接和分子动力学证实了脯氨酸二硫代氨基甲酸盐铜（II）配合物与癌细胞靶蛋白（MCF-7）的相互作用。还对该配合物进行了药代动力学/药物代谢动力学性质研究。对癌细胞（MCF-7）进行凋亡的细胞毒性配合物测试结果显示，IC50值为13.64 µg/mL，表明该配合物在MCF-7癌细胞中具有高抗癌活性。使用Protox在线工具预测了脯氨酸二硫代氨基甲酸盐铜（II）配合物的体内数据，LD50值为2500 mg/kg，属于全球化学品统一分类和标签制度毒性类别5，这意味着该化合物具有低急性毒性作用。脯氨酸二硫代氨基甲酸盐铜（II）配合物可能为开发用于治疗乳腺癌的必需金属基化疗方法铺平道路。由拉马斯瓦米·H·萨尔马传达。
