Simulation of Vitamin C Derivatives as Antioxidant Using Molecular Docking Irma Ratna Kartika1, Muktiningsih Nurjayadi1, Irwan Saputra1, Hanhan Dianhar1, Teni Ernawati2, Puspa Dewi N. Lotulung2, Mohamad Sadikin4, Sri Widia A. Jusman4
1Chemistry Undergraduate Program, FMIPA, UNJ, Jakarta 13220, Indonesia
2Biomedical Science Doctoral Program, FKUI, Jakarta 10440, Indonesia
2Medicinal Chemistry Research Group, National Research and Innovation Agency, Kawasan PUSPIPTEK Serpong Tangerang Selatan, Banten 15314, Indonesia
4Department of Biochemistry and Molecular Biology, Faculty of Medicine, Universitas Indonesia, 10430, 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
