Computational screening of antiviral candidates for Monkeypox virus DNA polymerase and A42R protein.

ABSTRACT: Monkeypox virus (MPXV) is emerging as a major concern in the field of infectious diseases. Current treatments are limited, highlighting the need for new therapeutic options. The use of computational methods, such as molecular docking and molecular dynamic (MD) simulations, is a valuable approach in identifying potential compounds that can target specific proteins of the virus, like the DNA polymerase and profilin-like protein profilin-like protein A42R (A42R) in this case, with the aim of controlling the disease. Our study focused on screening various libraries of compounds for predicted binding to MPXV DNA Polymerase (DPol) and A42R proteins, with the top-performing molecules identified based on their docking scores. Among these, Dorsilurin K and Mangostin in complex with DPol, whereas [2

SUBMITTER: Amjid M 

PROVIDER: S-EPMC12393763 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature