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. 2023 Nov-Dec;37(23):4053-4057.
doi: 10.1080/14786419.2023.2165076. Epub 2023 Jan 9.

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

Varun Kishor Bagal  1 , Sanket Somnath Rathod  1 , Muskan Musa Mulla  1 , Swaranjali Chandrakant Pawar  1 , Prafulla Balkrishna Choudhari  1 , Vijaykumar Tanajirao Pawar  1 , Deepak Vamanrao Mahuli  2
Affiliations

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

Varun Kishor Bagal et al. Nat Prod Res. 2023 Nov-Dec.

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.

Keywords: Bioactive molecules; immunity; immunity modulator; molecular docking; molecular dynamics simulations.

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