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

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.

Keywords

• sida cordifolia
• eupatorium triplinervis
• bcl2
• autodock