Design and Synthesis of Some 1,3,4-Thiadiazole Amines: Molecular Docking, in silico ADMET, in vitro Antimicrobials and Antioxidant Studies

Abstract

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.