Synthesis, Antimicrobial and Antioxidant Activity With ADMET Prediction, Molecular Docking, and Dynamics Studies of Novel Thiazole‐Schiff Base Derivatives

Eleven thiazole‐Schiff base derivatives 2a–2k were synthesized via a two‐step synthetic route and elucidated by spectral analyses (infrared [IR], 1 H NMR, 13 C NMR, and HRMS). The in vitro antimicrobial activity of the synthesized thiazole derivatives was carried out against four gram‐positive bacteria, two gram‐negative bacteria, and two fungal strains. Compound 2b revealed the maximum antimicrobial potency against two bacterial strains, Staphylococcus aureus (25.9 ± 0.2) and Salmonella typhi (18.7 ± 0.6), compared to other compounds. Moreover, compound 2e showed an excellent zone of inhibition against Bacillus cereus (24.2 ± 1.3 mm), which is higher than standard ceftriaxone (20.2 ± 1.3 mm). The antioxidant capability of the synthesized analogs was investigated using the 2,2‐diphenyl‐1‐picrylhydrazyl (DPPH) free radical scavenging method. Compound 2g showed notable antioxidant potential with an IC 50 value of 27.74 ± 6.67 µg/mL, which was higher than the standard ascorbic acid (IC 50 = 49.68 ± 3.68 µg/mL). Compounds 2b , 2e , and 2g revealed moderate binding affinity with higher stability in molecular docking and dynamics simulation, except for complex 2b‐2BV6 . Additionally, absorption, distribution, metabolism, and excretion (ADME) properties and toxicological parameters were considered to understand the oral bioavailability of the derivatives, where the data were favorable for all except compound 2k .