Abstract Two Schiff bases derived from aminobenzothiazole derivatives with Salicylaldehyde/Bromosalicylaldehyde namely 2-[6-Methylbenzothiazol-2-ylimino) methyl phenol (1) and 3-Bromo-2-[6-methylbenzothiazol-2-ylimino) methyl phenol (2) were synthesized using simple condensation method and characterized using various spectral techniques like FT-IR, NMR, analytical data and single crystal XRD. Schiff base 1 crystallized in monoclinic crystal system with the space group P121/n1. Schiff base 2, the structure was optimized using Gaussian 09 program (UB3LYP methods, [6–31G (d, p)] basis sets). The antimicrobial activity of the Schiff bases was screened for various test organisms like Pseudomonas aeruginosa (P. aeroginosa) (ATCC: 15442), Escherichia coli (E. coli) (ATCC: 5922), Serratia marcescens (S. marcescens) (ATCC: 14756), Acinetobacter baumannii (A. baumauii) (ATCC: 43498), Aspergillus niger (A. niger) (ATCC: 6275) and Candida albicans (C. albicans (ATCC: 10231) and found to be good. The cytotoxic potential of Schiff bases was evaluated against MCF-7 cells in terms of IC50 values [80.19 μM (1) and 44.12 μM (2)] and the results show moderate activity. The anti-tuberculosis activity was the minimum inhibitory concentration (MIC) while screening the anti-tuberculosis activity of 2 was found to be 1.6 μg/mL which is lower than that of the standard drug Pyrazinamide, Streptomycin and Ciprofloxacin. Molecular docking studies were done using molecular operating environment (MOE) program on the 3D structure of the enzymes namely, human thymidylate synthase complexed with DUMP and Raltitrex, Candida albicans N-myristoyltransferasepeptidic inhibitor, protein kinase pKnb in complex with Mitoxantrone, Pare, Topoisomerase atpase inhibitor, E. coli and Lactobacillus casdihydrofolatereductase and the interactions with the active site is reported. The chemosensor application of the schiff bases were studied using absorption and emission spectral measurements.

中文翻译：

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氨基苯并噻唑席夫碱的合成、结构、生物/化学传感器评价和分子对接研究

摘要 由氨基苯并噻唑衍生物与水杨醛/溴水杨醛衍生的两种席夫碱，即 2-[6-Methylbenzothiazol-2-ylimino) 甲基苯酚 (1) 和 3-Bromo-2-[6-methylbenzothiazol-2-ylimino) 甲基苯酚 (2)使用简单的缩合方法合成，并使用各种光谱技术（如 FT-IR、NMR、分析数据和单晶 XRD）进行表征。席夫碱 1 在单斜晶系中结晶，空间群为 P121/n1。Schiff base 2，使用 Gaussian 09 程序优化结构（UB3LYP 方法，[6-31G (d, p)] 基组）。席夫碱的抗菌活性针对各种测试生物如铜绿假单胞菌（P. aeroginosa）（ATCC：15442）、大肠杆菌（E.coli）（ATCC：5922）、粘质沙雷氏菌（S. marcescens）（ATCC： 14756), 蛋白激酶 pKnb 与 Mitoxantrone、Pare、拓扑异构酶 atpase 抑制剂、大肠杆菌和乳酸乳杆菌 casdihydrofolatereductase 复合，并报告了与活性位点的相互作用。使用吸收和发射光谱测量研究了席夫碱的化学传感器应用。