Synthesis, antimicrobial and antioxidant activity with in silico ADMET prediction, molecular docking and dynamics studies of carbazole ring containing thiazole Schiff bases
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引用次数: 0
Abstract
Twelve thiazole hybrids (2a‐2l) 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 2c had revealed its higher efficacy in both biological studies. It had displayed IC50 of 25.55 ± 0.40 µg/mL which is higher than the standard ascorbic acid (IC50 = 41.31 ± 1.83 µg/mL) as well as dihydrothiazoylchromenone 2e showed promising antioxidant activity with IC50 value of 40.82 ± 0.54. The compound 2c 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 2c revealed its wide range of interactions with different amino acid residues which was also endorsed with the output of molecular dynamics simulation.
期刊介绍:
Organic chemistry is the fundamental science that stands at the heart of chemistry, biology, and materials science. Research in these areas is vigorous and truly international, with three major regions making almost equal contributions: America, Europe and Asia. Asia now has its own top international organic chemistry journal—the Asian Journal of Organic Chemistry (AsianJOC)
The AsianJOC is designed to be a top-ranked international research journal and publishes primary research as well as critical secondary information from authors across the world. The journal covers organic chemistry in its entirety. Authors and readers come from academia, the chemical industry, and government laboratories.