Virtual Screening of Adenylate Kinase 3 Inhibitors Employing Pharmacophoric Model, Molecular Docking, and Molecular Dynamics Simulations as Potential Therapeutic Target in Chronic Lymphocytic Leukemia

Adenylate kinase 3 (AK3) is an enzyme located in the mitochondrial matrix involved purine homeostasis. This protein has been considered a potential therapeutic target chronic lymphocytic leukemia (CLL), because silencing of AK3 gene inhibited cell growth CLL vitro models. study aimed to design inhibitors by applying molecular modeling techniques. Through mapping binding sites, essential interaction fields for pharmacophore were identified. Online libraries virtually screened using model, and 6891 compounds exhibited functional groups with target. These underwent docking simulations through Surflex GOLD programs. After visual inspection, we selected 13 pharmacokinetic properties toxicology prediction via admetSAR Protox web servers. Finally, six chosen further analysis.