Synthesis, Antimicrobial and Antioxidant Activity with <i>in silico</i> ADMET Prediction, Molecular Docking and Dynamics Studies of Carbazole Ring Containing Thiazole Schiff Bases

Abstract Twelve thiazole hybrids ( 2 a–2 l ) were synthesized in this study incorporating with Schiff base and carbazole scaffolds and characterized by spectral analyses. Antimicrobial activity and antioxidant potency were investigated by agar disc diffusion method and DPPH free radical scavenging assays where trimethyldihydrothiazole 2 c had revealed its higher efficacy in both biological studies. It had displayed IC 50 of 25.55±0.40 μg/mL which is higher than the standard ascorbic acid (IC 50 =41.31±1.83 μg/mL) as well as dihydrothiazoylchromenone 2 e showed promising antioxidant activity with IC 50 value of 40.82±0.54. The compound 2 c satisfied all the ADME properties and toxicological parameters with maximum drug score value (0.39) among all derivatives. Molecular docking was undertaken for higher bioactive compounds where 2 c revealed its wide range of interactions with different amino acid residues which was also endorsed with the output of molecular dynamics simulation.