A series of novel 1,3-thiazole derivatives (5a-i) with a modified phenothiazine moiety were synthesized and tested against cancer cell line MCF-7 for their cytotoxicity. Most of them (5a-i) were less cytotoxic or had no activity against MCF-7 cancer cell line.

Material and Methods: The IC50 value of compound (4) was 33.84 μM. The compounds (5a-i) were also evaluated for antimicrobial activities, but no significant activity was observed. The antioxidant activity was conducted for target compounds (5a-i). The IC50 value of compound (5b) was 0.151mM.

Results: The total amount of energy, ACE (atomic contact energy), energy of receptor (PDB: 5G5J), and ligand interaction of structure (4) were found to be 22.448 Kcal.mol-1 , -247.68, and -91.91 Kcal.mol-1, respectively. The structure (4) is well binded with the receptor because the values of binding energy, steric energy, and the number of hydrogen bondings are -91.91, 22.448 kcal.mol-1, and 2, respectively. It shows that structure (4) has good cytotoxicity with MCF-7 in vitro.

Conclusion: The increasing of docking ability of structures (5a-i) with the receptor is presented in increasing order as (5f)>(5e)>(5g)>(5a)>(5b)>(5d)>(5c)>(5i)>(5h). The structure bearing substitution as thiosemicarbazone (4), nitrogen heterocyclic (5f), halogen (5e), and azide (5g) showed good cytotoxicity activity in vitro.

合成了一系列具有修饰的吩噻嗪部分的新型1,3-噻唑衍生物（5a-i），并针对癌细胞系MCF-7进行了细胞毒性测试。它们中的大多数（5a-i）具有较低的细胞毒性或对MCF-7癌细胞无活性。

材料与方法：化合物（4）的IC50值为33.84μM。还评估了化合物（5a-i）的抗微生物活性，但未观察到显着的活性。对目标化合物（5a-i）进行了抗氧化活性。化合物（5b）的IC 50值为0.151mM。

结果：发现总能量，ACE（原子接触能量），受体能量（PDB：5G5J）和结构（4）的配体相互作用分别为22.448 Kcal.mol-1，-247.68和-91.91 Kcal .mol-1。结构（4）与受体结合良好，因为结合能，空间位能和氢键数分别为-91.91、22.448 kcal.mol-1和2。表明结构（4）在体外对MCF-7具有良好的细胞毒性。

结论：结构（5a-i）与受体的对接能力增加的顺序为（5f）>（5e）>（5g）>（5a）>（5b）>（5d）>（5c）。 >（5i）>（5h）。具有取代的结构，如硫代半脲（4），氮杂环（5f），卤素（5e）和叠氮化物（5g）在体外具有良好的细胞毒性。