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Molecular Docking Studies of Triterpenoids from Terminalia arjuna Targeting VEGFR-2 Protein Involved in Cancers

Department of Biotechnology, Chaudhary Devi Lal University, Sirsa-125 055 (Haryana), India *(e-mail:; Mobile: 94669 15002)
(Received: September 9, 2023; Accepted: October 27, 2023)


Vascular endothelial growth factor receptor-2 (VEGFR-2) plays a pivotal role in promoting the growth and progression of cancer cells, emphasizing its importance as therapeutic target as effectively addressing cancer. Triterpenoids from Terminalia arjuna, one of the popular medicinal plants in Indian subcontinent since ancient times, were screened for anticancer properties targeting VEGFR-2 protein. The 3-D structures and SMILES format of the six selected triterpenoids, and one standard drug (Dovitinib) were retrieved from PubChem, while the 3-D structure of the target protein (VEGFR-2) was downloaded from Protein Data Bank. Drug likeness assessments of the compounds based on ADME properties (absorption, distribution, metabolism and excretion), Lipinski’s filters and radar plots for bioavailability were calculated by SwissADME. The selected four compounds were subjected to docking simulations with the target protein, to calculate the binding energies and to find the most stable interaction. The four ligand molecules viz., arjunic acid, arjungenin, terminic acid and arjunolic acid were found to significantly inhibit the target protein- VEGFR-2, with higher binding stabilities than the standard drug. It was concluded that these triterpenoids can be considered as promising candidates due to their low Gibbs free energy, safety, efficacy and selectivity as therapeutic agents for VEGFR-2 involved cancers, after experimental validation.
Key words : Terminalia arjuna, VEGFR-2, molecular docking, lipinski rule of five, anticancer drug