Exploration of bioactive molecules from Tinospora cordifolia and Actinidia deliciosa as an immunity modulator via molecular docking and molecular dynamics simulation study

Tinospora cordifolia and Actinidia deliciosa are the widely used plant in Ayurvedic systems of medicine. Both plants are well known for their immunomodulatory activity. In the current study, in silico exploration was performed using advanced computational techniques such as molecular docking and molecular dynamics simulation approach. Bioactive molecules from the Tinospora cordifolia and Actinidia deliciosa were docked against the Human IL-2. Out of all the docked bioactive molecules, Pygenic acid-B (PubChem CID:146157192) showed the highest negative binding affinity.

Automated summary

In this study, molecular docking and molecular dynamics simulation techniques were used to explore the interaction between bioactive molecules from Tinospora cordifolia and Actinidia deliciosa with Human IL-2. Among all docked bioactive molecules, Pygenic acid-B (PubChem CID:146157192) showed the highest negative binding affinity.