High Throughput Screening and Molecular Docking Analysis on DNA Polymerase (Pol) Β Cancer Variant K289M

Abstract

DNA polymerase (pol) β plays a critical role in DNA repair mechanisms, and mutations in this enzyme have been implicated in various cancers. Because it may play a role in oncogenesis by altering the fidelity of DNA synthesis, the K289M variation of pol β is particularly interesting. This study uses Python molecular graphic, Cavity based docking, SwissDock, Structure validation server among other computational tools to undertake high-throughput screening and molecular docking investigations of DNA pol β cancer variant K289M (PDB ID: 6NKR). Ligands such as Boceprevir, Nirmatrelvir, Ritonavir, Carmofur, and Lopinavir were docked to identify potential inhibitors targeting this variant. Structural validation using the SAVES server and topology analysis using PDBSum helped assess the quality of the protein structure. Our results highlight several binding pockets with strong ligand affinities, suggesting potential therapeutic interventions for targeting pol β K289M in cancer.