Synthesis, Characterization, and Biological Studies of Organometallic Compounds of Re(I) with 2‐(5‐(4‐Nitrophenyl)‐3‐phenyl‐4,5‐dihydro‐1H‐pyrazol‐1‐yl)benzo[d]thiazole Based Derivatives

Abstract Organometallic Re(I) complexes and substituted 2‐(5‐(4‐nitrophenyl)‐3‐phenyl‐4,5‐dihydro‐1H‐pyrazol‐1‐yl)benzo[d] thiazole were effectively synthesized and characterized using a variety of spectroscopic techniques. Through viscosity measurements and absorption titration tests, their interaction with CT‐DNA was investigated. An intercalation binding mode was discovered, and molecular docking analysis confirmed this finding. Additionally, protein‐binding affinity was assessed by BSA binding assays. Tests of the synthesized compounds' antibacterial activity against three Gram‐negative and two Gram‐positive strains showed that Re(I) complexes exhibit more potent antibacterial activities than free ligands. SwissADME was used to predict pharmacokinetic parameters. DFT computations were used to calculate the compounds' molecular orbital energies. Furthermore, the anticancer potential was tested against MCF‐7 cells, and cytotoxicity was evaluated using a brine shrimp lethality assay. The compounds with ‐F and ‐OCH 3 groups, complexes C 4 and C 2 , have the lowest IC 50 values (92.48 µg/mL and 98.76 µg/mL, respectively). All complexes are more potent than carboplatin, with an IC 50 value of 165.28 µg/mL, and are closer to cisplatin (80.00 µg/mL). Pyrazole and thiazole moieties in broaden the range of biological activities. Especially in anticancer therapy, where their capacity to interact with many cellular targets might enhance efficacy and decrease resistance, these drugs have demonstrated encouraging outcomes.