Author(s): Karthika S, Sivakumari K*, Rajesh S, Ashok K and Shyamala Devi K.
The dragon fruit Hylocereus undatus as an important source of polyphenols, it is a good natural resource of antitumor properties. Therefore, the present study was planned to predict the molecular interaction between the chemical compounds from Hylocereus undatus (Ascorbic acid, Betalain, and Gallic acid) with apoptotic proteins (Caspase-3, Caspase-3, and β-Actin) by ARGUSLAB docking software. The docking interaction was predicted for Ascorbic acid with Caspase-3 (-7.45), Betalain with Caspase-3 (-10.14), Gallic acid with Caspase-3 (-7.80); Ascorbic acid with Caspase-9 (-7.33), Betalain with Caspase-9 (-8.99), Gallic acid with Caspase-9 (-8.08); Ascorbic acid with β-Actin (-7.67), Betalain with β-Actin (-8.46), Gallic acid with β-Actin (-7.79). Among the three ligands, Ascorbic Acid recorded a less docking score with Caspase-3, Caspase-9 and β-Actin. Hence, Ascorbic acid can be taken as the best ligand among the three. The result of Lipinski rule suggests Ascorbic acid as best therapeutic drug. Docking study and in silico toxicity results proves the application of compounds as potential and natural therapeutic agents to treat disease.