Simulation of vitamin C derivatives as antioxidant using molecular docking.

Vitamin C (ascorbic acid) plays an exogenous antioxidant to protect biomolecules against cellular redox-reactive species generation, including ROS, that is involved in the development of oxidative stress-related diseases. Therefore, some ascorbic acid studies have concentrated on its ROS scavenging activity. We designed a combination of vitamin C and octanoic acid as vitamin C derivatives to evaluate their antioxidant potential in silico study using molecular docking. Compound 1 demonstrated the receptor-ligand interaction in Lipoxygenase (LO) than Zileuton-ZIL with its lower binding free energy (ΔG) and inhibition constant (Ki) value. Meanwhile, 6 exhibited lower Gibs energy (ΔG) and inhibition constant (Ki) in NADPH oxidase (NO) receptor than Dextromethorphan-DEX. The results add to the evidence supporting antioxidant activities of 1 and 6 in two receptors (LO and NO, respectively) via ROS generation. Thus, further research is warranted into their efficiency in reducing oxidative stress for possible commercial antioxidants. [ABSTRACT FROM AUTHOR]