Flavonoid and Organosulphur Phytoconstituents From Allium Sativum Inhibits Antiapoptotic Protein Bcl-2: A Computational Molecular Modeling Study

ABSTRACT: PURPOSE Apoptosis resistance to anticancer treatments can occur due to over-expression of Bcl-2 anti-apoptotic proteins. Studies have shown the use of Allium sativum (garlic) as a herbal supplement among cancer patients. In this study, the inhibitory activity of phytochemicals from Allium sativum against Bcl-2 anti-apoptotic protein was demonstrated using a computational technique.

METHODS

Identified phytoconstituents from A. sativum were docked in receptor grid generated active sites of Bcl-2 (PDB-ID: 4AQ3) protein using the Glide-Ligand docking tool of Schrödinger Maestro 12.5. Receptor-ligand complex pharmacophore models were generated using the PHASE module, and the binding free energy of the complex was calculated using the MM-GBSA Prime panel. Potential lead compounds were s

SUBMITTER: Ibrahim M 

PROVIDER: S-EPMC9906517 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature