Journal of Veterinary and Animal Sciences

Volume: 54 Issue: 4

  • Open Access
  • Research Article

Molecular docking approach to identify potential anticancer agents from Sida cordifolia and Eupatorium triplinervis

K. Priyanka Menon1, Bibu John Kariyil 2*, S. Aparna Sivapriya1 and S. Arundhathy Nair1

1 MVSc Scholar, Department of Veterinary Pharmacology and Toxicology, College of Veterinary and Animal Sciences, Mannuthy, Thrissur- 680 651
2 Assistant Professor, Kerala Veterinary and Animal Sciences University, Kerala, India

*Corresponding author: [email protected], Ph. 9895297842

Year: 2023, Page: 875-881, Doi:

Received: March 18, 2022 Accepted: Oct. 27, 2023 Published: Dec. 31, 2023


Sida cordifolia and Eupatorium triplinervis have been used traditionally for treatment of various ailments. An in-silico study was carried out to identify the interaction between the selected phytocompounds with B-cell lymphoma 2 (Bcl2). The crystal structure of the Bcl2 protein (PDB Id: 4LXD) of Homo sapiens was used as the receptor. The docking was done with AutoDock V 4.0 using twenty-one ligands from both plants and the binding energy was assessed. The binding energy of various phytocompounds were observed to range from -2.74 Kcal/mol to -7.47 Kcal/mol. The standard compound doxorubicin showed a binding energy of -6.95 Kcal/mol. The compound stigmasterol and sitosterol showed binding energies of -7.15 and -7.47 Kcal/mol respectively. Molecular binding of the compounds was strengthened by hydrogen bonds and hydrophobic interactions. Hence the plant extracts can be used to separate promising lead compounds with anticancer activity.

Keywords: Sida cordifolia, Eupatorium triplinervis, BCl2, autodock


Awad, A.B., Roy, R. and Fink, C.S. 2003. β-sitosterol, a plant sterol, induces apoptosis and activates key caspases in MDA-MB-231 human breast cancer cells. Oncol. Rep. 2: 497-500.

Bae, H., Song, G. and Lim, W. 2020. Stigmasterol causes ovarian cancer cell apoptosis by inducing endoplasmic reticulum and mitochondrial dysfunction. Pharmcology, 6: 488-504.

Bose, P. and Pattanayak, S.P. 2019. Herniarin, a natural coumarin, inhibits mammary carcinogenesis by modulating liver X receptor-α/β-PI3K-Akt-Maf1 Pathway in Sprague-dawley rats. Pharmacogn. Mag. 3: 510-519.

Delkhah, A.M.D., Karimi, E. and Farivar, S. 2023. Herniarin-loaded solid lipid nanoparticles: promising molecular mechanism and therapeutic potential against pancreatic cancer line. Mol. Biol. Rep. 50: 6469-6479.

Gowtham, H.G., Ahmed, F., Anandan, S., Shivakumara, C.S., Bilagi, A., Pradeep, S., Shivamallu, C., Shati, A.A., Alfaifi, M.Y., Elbehairi, S.E.I. and Achar, R.R. 2023. In silico computational studies of bioactive secondary metabolites from wedelia trilobata against anti-apoptotic B-cell lymphoma-2 (Bcl-2) protein associated with cancer cell survival and resistance. Molecules, 28: 1588-1597.

Ismail, N.Z., Annamalai, N., Zain, N.N.M. and Arsad, H. 2020. Molecular docking of selected compounds from Clinacanthus nutans with Bcl-2, p53, caspase-3 and caspase-8 proteins in the apoptosis pathway. J. Bio. Sci. Opin. 8: 4-11.

Kim, Y.S., Li, X.F., Kang, K.H., Ryu, B. and Kim, S.K. 2014. Stigmasterol isolated from marine microalgae Navicula incerta induces apoptosis in human hepatoma HepG2 cells. BMB Rep. 8: 433-438.

Laskowski, R.A. and Swindells, M.B. 2011. LigPlot+: multiple ligand–protein interaction diagrams for drug discovery. J. Chem. Inf. Model. 10: 2778-2786.

Morris, G.M., Goodsell, D.S., Halliday, R.S., Huey, R., Hart, W.E., Belew, R.K. and Olson, A.J. 1998. Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function. J Comput Chem 19:1639– 1662.

Morris, G.M., Huey, R., Lindstrom, W., Sanner, M.F., Belew, R.K., Goodsell, D.S. and Olson, A.J. 2009. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J. Comput. Chem. 16: 2785-2791.

O’Boyle, N.M., Banck, M., James, C.A., Morley, C., Vandermeersch, T. and Hutchison, G.R. 2011. Open Babel: An open chemical toolbox. J. Cheminformatics. 1: 1-14.

Pal, H.C. and Katiyar, S.K. 2016. Cryptolepine, a plant alkaloid, inhibits the growth of non-melanoma skin cancer cells through inhibition of topoisomerase and induction of DNA damage. Molecules, 12: 1758- 1776.

Patil, R., Das, S., Stanley, A., Yadav, L., Sudhakar, A. and Varma, A.K. 2010. Optimized hydrophobic interactions and hydrogen bonding at the target-ligand interface leads the pathways of drugdesigning. PloS one. 8: 12-29.

Raj, A., Nair, S.N., Abdulvahab, R. and Ittoop, G. 2022. In-silico modelling of interaction between environmental xenoestrogens and estrogen receptor of pacific oyster (Magallana gigas [Thunberg, 1793]) using auto dock. Inform Studies. 9: 47- 58.

Urruticoechea, A., Alemany, R., Balart, J., Villanueva, A., Vinals, F. and Capella, G. 2010. Recent advances in cancer therapy: an overview. Curr. Pharm. Des. 16: 3–10.

Zubair, M.S., Anam, S., Khumaidi, A., Susanto, Y., Hidayat, M. and Ridhay, A. Molecular docking approach to identify potential anticancer compounds from Begonia (Begonia sp). In AIP Conference Proceedings; 2016, July. (Vol. 1755, No. 1, p. 080005). AIP Publishing LLC.

Cite this article

Menon, K.P., Kariyil, B.J., Sivapriya and S.A., Nair,S.A. 2023. Molecular docking approach to identify potential anticancer agents from Sida cordifolia and Eupatorium triplinervis. J. Vet. Anim. Sci. 54(4):875-881.