Schiff bases are a proven moiety in antitubercular drug discovery and the antitubercular drug development. Drug discovery is a never-ending process due to evolving drug resistance by the bacteria, as a result, there is a need of developing new antitubercular drugs. In this continuous process of antitubercular drug discovery, new series of Schiff bases are synthesized using quinoline carbohydrazide upon coupling with different aldehydes in ethanolic media through multistep synthesis. These synthesized compounds were purified and characterized by different spectroscopic techniques. The molecules were in vitro screened for antifungal and antibacterial potential by Agar well diffusion assay, antitubercular activity by using microplate Alamar blue assay, and an attempt has been made to study the in-silico relationship between new Schiff base derivatives 4a-f and the crystal structure of M. tuberculosis (5V3Y) protein by molecular docking studies. Synthesized compounds 4a-f show good interaction with the crystal structure of M. tuberculosis protein (5V3Y) and fulfill ADMET characteristics in silico experiments. Among the compounds tested, compound 4d was found to be active against bacteria and fungi. Compound 4b was found to be sensitive against M. tuberculosis at 50 µg/mL concentration.
An increase in free radical concentration in the human body due to medications leads to oxidative stress can be counteracted by novel antioxidative agents that lower the concentration of free radical and free radical damages in human body. In present study, 2-thiophene 4-thiadiazole quinoline derivatives (5a-e) were designed and synthesized using 2-thiophene quinoline 4-carboxylic acids and thiosemicarbazide. The designed compounds 5a-e were docked against the protein PDB-ID: 1OC3 and evaluated the antioxidant activity using DPPH assay and also screened for antibacterial and antifungal potential by Agar well diffusion assay followed by in vitro antitubercular assay by MABA method. The IC50 values for compounds 5a and 5b were 415 μg/mL and 396 μg/mL. The binding affinity of docked ligands against the protein 1OC3 ranges from -6.2 to -5.7 kcal/mol. In an antimicrobial investigation, the compounds were found to be active against both bacteria and fungi, as well as sensitive to M. tuberculosis.
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