In this work, N-((5-bromopyridin-2-yl)carbamothioyl)-2-chlorobenzamide (HL¹) and N-((5-bromopyridin -2-yl)carbamothioyl)furan-2-carboxamide (HL²)and its Cu, Ni and Co metal complexes were prepared. Elemental analysis, FT-IR, UV–vis.,¹H NMR, single crystal XRD techniques, magnetic susceptibility and DTA/TG analysis were used for structural characterization. The thermal behaviors of the HL¹, HL² and its complexes were investigated. HL¹ and HL² ligands were thermally stable up to 119 and 134 °C, respectively. After the structures of the compounds were characterized, anticancer activity studies were performed, and the effects of different groups on the activity were investigated. Cell viability test MTT was made to determine anticancer activities against MCF-7 breast cancer cells. IC₅₀ values for MCF-7 cells were in the range of 2.07 µM – 21.25 µM. The NiL¹₂ complex showed better antitumor activity when at 2.07 µM concentration in 24 h. For their ADMET properties, ligands and metal complexes have been comprehensively studied in silico. Notably, when the physicochemical, pharmacological and ADMET properties of ligands HL¹ and HL² were evaluated together with drug similarity parameters, good drug-like behavior of the compounds was revealed. In addition, molecular docking studies were performed to assess the binding interactions between ligands and complex compounds and BRAF (V600E -protein kinase). According to the obtained results, it was confirmed that all synthesized compounds exhibited high binding affinity and had an inhibitory effect against BRAF (V600E) protein kinase. The results obtained with both in vitro and in silico approaches have shown that the synthesized compounds can be evaluated as potent anticancer agents.

在这项工作中，N-((5-bromopyridin-2-yl)carbamothioyl)-2-chlorobenzamide (HL ¹ ) 和 N-((5-bromopyridin-2-yl)carbamothioyl)furan-2-carboxamide (HL ² )并制备了其Cu、Ni、Co金属配合物。元素分析、FT-IR、UV-vis.、¹ H NMR、单晶 XRD 技术、磁化率和 DTA/TG 分析用于结构表征。^{研究了HL 1}、HL ²及其配合物的热行为。HL ¹和 HL ²配体的热稳定性分别高达 119 和 134 °C。在对化合物的结构进行表征后，进行了抗癌活性研究，并研究了不同基团对活性的影响。细胞活力测试 MTT 用于确定针对 MCF-7 乳腺癌细胞的抗癌活性。MCF-7 细胞的IC ₅₀值在 2.07 µM – 21.25 µM 范围内。NiL ¹ ₂复合物在24 h 2.07 µM 浓度下表现出更好的抗肿瘤活性。由于它们的 ADMET 特性，配体和金属配合物已在 silico中进行了全面研究。值得注意的是，当配体 HL ¹和 HL ^{2的物理化学、药理学和 ADMET 特性}与药物相似性参数一起评估，揭示了化合物的良好药物样行为。此外，进行分子对接研究以评估配体和复杂化合物与 BRAF（V600E-蛋白激酶）之间的结合相互作用。根据所获得的结果，证实所有合成的化合物都表现出高结合亲和力并且对BRAF(V600E)蛋白激酶具有抑制作用。通过体外和计算机方法获得的结果表明，合成的化合物可以作为有效的抗癌剂进行评估。