You have no items in your shopping cart.
ABSTRACT
Molecular docking is a well-established computational structure-based method used in drug discovery. This enables the identification of potential drug targets and the prediction of interactions between molecular ligands and targets at the atomic level. The present work evaluated the apoptotic effect of three bioactive compounds from Leptoderris trifoliolata by docking them with a target protein BCL-2. Molecular docking was done using Auto Dock Vina Software. The 2D diagrams (surface) views of the protein-ligand interaction were generated using Discovery studio software and PyMol software respectively. The physicochemical, lipophilicity, solubility, pharmacokinetics and Lipinski's drug-likeness of studied compounds were determined. All tested compounds were correctly docked with the target protein; however, sapogenin emerged with the best possible pose, with a binding energy of -8.0 Kcal/mol, which is comparable to that of the standard medication. Based on the results, it is possible to conclude that Sapogenin has the potential to be a drug candidate for treatment or health disorders.
