Synthesis, Characterization, and Molecular Docking Studies of Aldol Derivatives as Potential Anti‐Urease, Antibacterial, and Antioxidant Agents

ABSTRACT

In the present study, we report the synthesis, characterization, and the biological effect of aldol products ( 1 – 10 ) such as anti‐urease, antibacterial, and anti‐oxidant potentials. These substituted compounds exhibited significantly greater potentials compared to the thiourea (IC ₅₀ = 38.13 ± 0.20 µM) used as the standard drug. Among them, compounds analog 2 (IC ₅₀ = 13.10 ± 0.10 µM), 4 (IC ₅₀ = 15.47 ± 0.30 µM), and 10 (IC ₅₀ = 18.66 ± 0.20 µM) were found to be more effective. Moreover, potentials were checked against strains of bacteria, and significant inhibitory activity was shown by analogs 2 (39.2%) and 10 (34.6%) when compared to the standard drug streptomycin (40.37%). Similarly, better potentials of analogs were also determined when screened for anti‐oxidant activity; 2 (IC ₅₀ = 12.74 ± 0.20 µM), 4 (IC ₅₀ = 14.16 ± 0.30 µM), and 10 (IC ₅₀ = 18.12 ± 0.20 µM) under the positive control of Propyl gallate (IC ₅₀ = 27.60 ± 1.50 µM). The ADME and Toxicity studies of compounds were also studied, which predicted that all the compounds ( 2 , 4 , and 10 ) followed Lipinski's rule of five, not exhibit any violation. A predicted TPSA (0 Å ² ) was recorded for all three compounds, which were in the optimum range.