Synthesis, molecular docking, antioxidant, and antibacterial assessment of thymol azo derivatives.

Thymol, a naturally occurring monoterpenoid phenol, has sparked attention for its potential therapeutic properties, including antioxidant and antibacterial activities. In this study, I emphasized synthesizing azo derivatives of thymol and evaluating their molecular docking, antioxidant, and antibacterial properties. The synthesis involved the chemical modification of thymol to create azo compounds, followed by computational docking studies to predict their potential binding affinity towards specific target proteins. A total of nine azo derivatives of thymol have been synthesized from different substituted aromatic amines and characterized by IR and proton NMR. The antioxidant activity of the synthesized azo derivatives was assessed using a DPPH assay, highlighting their potential as free radical scavengers. Furthermore, the antibacterial properties of the derivatives were evaluated against Staphylococcus aureus and Escherichia coli to assess their potential as antimicrobial agents. Additionally, drug-like properties of derivatives were evaluated using bioinformatic tools such as PASS prediction, molecular docking, and Lipinski rules of five, as well as toxic nature and LD₅₀ values. All nine compounds exhibited significant antibacterial action, with one showing strong antioxidant activity. Furthermore, the docking scores of derivatives fell between 124 to 106 (LibDock score) against two bacterial targets. The findings of this work provide important insights into potential applications of thymol azo derivatives as multifunctional molecules with antioxidant and antibacterial properties, necessitating additional research into their potential therapeutic usage.