Conventional and microwave-assisted synthesis, antimicrobial and antioxidant activity evaluation with in silico studies of carbazole-thiazole-Schiff base hybrids

Conventional and microwave irradiation (MWI) methods were applied to synthesize a series of thirteen carbazole-thiazole-Schiff base hybrids (2a-2m). MWI assisted synthesis was a benign approach to green synthesis on account of its miniscule reaction time and use of solvent. The structures of the synthesized derivatives were confirmed by means of spectral analytical data. All the compounds were evaluated for dual biological potency i. e., antimicrobial and antioxidant activity. The tested analogues had shown some modest antimicrobial activity and compounds 2f and 2i exhibited higher antioxidant activity compared to standard ascorbic acid. Oral bioavailability and adverse effects of the new entities were considered from druglikeness descriptors, having no violation of Lipinski's rule of five and Veber's rule for the synthesized compounds except for 2i, 2l, and 2m. The compounds which exhibited relatively high activity were explored further for molecular docking studies to understand the mode of binding interactions with the receptor protein. Molecular dynamics (MD) simulation was further studied to predict the stability of selective compounds inside the receptors which was well agreed with in vitro results and antioxidant value.