Simulation of Vitamin C Derivatives as Antioxidant Using Molecular Docking 1Chemistry Undergraduate Program, FMIPA, UNJ, Jakarta 13220, Indonesia Abstract Vitamin C (ascorbic acid) plays a role as an exogenous antioxidant to protect biomolecules against cellular redox-reactive species generation including ROS that are 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 (Δ-G) and inhibition constant (Ki) value. Meanwhile, 6 exhibited lower Gibs energy (Δ-G) 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 the reduction of oxidative stress for possible commercial antioxidants. Keywords: antioxidant potential, molecular docking, vitamin C Topic: Chemistry |
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