In silico study of Centella asiatica derivatives as antioxidant: Enhancer of superoxide dismutase and glutathione peroxidase activity Legiawati Lili1,*, Fadilah Fadilah2, Bramono Kusmarinah1, Pratama Aditya Indra1 1Department of Dermatology and Venereology, Faculty of Medicine, Universitas Indonesia, Dr. Cipto Mangunkusumo National General Hospital, Jakarta, 10430, Indonesia 2Chemistry Department in Medical Sciences, Faculty of Medicine, Universitas Indonesia, 10430, Indonesia *Corresponding Author E-mail: lililegiawati@yahoo.com
Online Published on 10 October, 2023. Abstract Superoxide dismutase (SOD) and glutathione peroxidase (GPx) are both parts of the enzymatic line in the antioxidant framework which changes anion superoxide to a more stable compound like oxygen (O2) and hydrogen peroxide (H2O2). Centella asiatica significantly shows antioxidant activity in several studies with comparable activity to ascorbic acid and butylated hydroxytoluene. This study assessed the antioxidant properties of Centella asiatica by studying its interaction with SOD and GPx. Active compounds of Centella asiatica were selected based on their interactions with SOD and GPx to determine which compounds reacted significantly. Significant interaction in the docking study was determined by the binding energy of each compound to the enzymes. Active compound of Centella asiatica had been proven to interact with both SOD and GPx. SOD bound with asiaticoside binding energy -10.2310 kcal/mol and madecassic acid binding energy -9.0518 kcal/mol. Based on protein residue, the majority of the protein bods into Gln 118. Both asiaticosside and madecassic acid bound to Gln118. Madasiatic acid and asiaticoside are bound to GPx with the lowest binding energy ligand, respectively -10.1232, -9.8082, and -8.5552 kcal/mol. Both madasiatic acid and asiaticoside had common binding residue of Arg189, Glu239, and Glu244.Our study conclude that the active compounds of Centella asiatica (asiaticoside, madecassic acid, and madasiatic acid) had proven to react significantly with SOD and GPx based on docking studies. Top Keywords Asiaticoside, Centella asiatica derivatives, GPx, In silico, Madasiatic acid, Madecassic acid, SOD. Top |