Insilco Data evaluation of Anti-oxidant Molecules in Talinumtriangulare using Molecular Docking Studies

Abstract: Cerebral ischemia is the main cause of neurodegeneration defined by steady deterioration of central nervous system structure and functions. Talinumtriangualre (water leaf) reported to be a potential treatment for cerebral ischemia due to its anti-oxidant activity. This data set consists of 23 ligand molecules of Talinumtriangulareretrieved from Pubchem database and subjected to docking studies. Further molecular docking studies are performed using Auto dock PyRx software. In the anti-oxidant activity by chosen ligands (catalase, Superoxide dismutase, Glutathione) the data encouraged us to recognize the interaction of this compound with the active site of selected antioxidant molecules. In silico data measurement showed that out of 23 candidates, four compounds Chicoric acid, Hesperidin, Rutin and Rosmatic acid displayed a higher binding affinity and least binding energy with the all the targets responsible for antioxidant activity. This In-silico technique can be used to predict a relationship between a small molecule and a protein at the atomic level, in order to determine the actions of the small molecules in the active position of the target protein.