Exploration of bioactive molecules from <i>Tinospora cordifolia</i> and <i>Actinidia deliciosa</i> as an immunity modulator <i>via</i> molecular docking and molecular dynamics simulation study
Varun Kishor Bagal, Sanket Somnath Rathod, Muskan Musa Mulla, Swaranjali Chandrakant Pawar, Prafulla B. Choudhari, Vijaykumar Pawar, Deepak Mahuli
Abstract
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.
Topics & Concepts
Tinospora cordifoliaActinidia deliciosaPubChemDocking (animal)In silicoActinidiaChemistryMolecular dynamicsBiochemistryBiologyBotanyComputational chemistryMedicineGeneNursingPhytochemicals and Medicinal PlantsDiverse Scientific Research StudiesAndrographolide Research and Applications