1. Molecular docking approach to identify potential anticancer agents from Sida cordifolia and Eupatorium triplinervis
- Author
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K. Priyanka Menon, Bibu John Kariyil, S. Aparna Sivapriya, and S. Arundhathy Nair
- Subjects
sida cordifolia ,eupatorium triplinervis ,bcl2 ,autodock ,Animal biochemistry ,QP501-801 ,Science (General) ,Q1-390 - Abstract
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.
- Published
- 2023
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