Molecular Docking of Antioxidant Compounds: Groups of Flavonoid and Phenolic from Eight Indonesian Medicinal Plants

Abstract

Indonesia is a well-known country with a variety of resources vegetables and fruits. Most of them are used as a prospectus cure for cancer within antioxidant mechanisms. Some parts of these plants are eucalyptus leaves, bay leaves, guava leaves, mangosteen skin, Kepel leaves, peanut shell, yellow leaves and seeds of rambutan known to have antioxidant activity. This recent study aimed to gain information about the chemical interaction studies of the ligandprotein by molecular docking of flavonoid and phenolic compounds with a protein target that is

responsible

for antioxidant activity. The eight extracts obtained by maceration using 96% ethanol were tested their antioxidant activity with DPPH method to obtain their IC values. Flavonoids and phenolic compounds of each plants were obtained from the database of Universal Natural Product (http://pkuxxj.pku.edu.cn/UNPD) and other literature. The 99selected

compounds were performed molecular docking against the 6-protein target using Dock6. The results were obtained in the form of colour pasta extracts with IC values (and yield) for eucalyptus leaves, bay leaves, guava leaves, mangosteen skin, kepel leaves, peanut shell, yellow leaves and seeds of rambutan was 29.4 (33.36); 43.9 (25.71); 82.6 (30.0); 170 (38.44); 190 (22.71); 240 (6.09); 790 (26.39) and 970 (8.55) µg/mL (% w/w) respectively. Eucalyptus leaf extract has the greatest antioxidant activity by DPPH method. This result correlates with its binding activity of molecular docking. A compound, namely (5R)-6,7,8trihydroxy-1,3-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-5-carboxylic

acid (eucalyptus) is highly active against all protein targets followed by murrapanine (yellow) compared to the native ligand of the protein target. All other molecules of the six remaining extract did not contain molecule that has a dominant binding affinity of ligand-protein. This could be happened because the antioxidant activity of each extract was admitted as resultant of several molecules or there are other molecules that are not incorporated in the flavonoid and phenolic groups that have antioxidant activity. However, further research is needed to prove that antioxidant activity is the resultant of several compounds.