Monkeypox (Mpox) is a complex health condition driven by the elusive monkeypox virus (MPXV). This double-stranded DNA virus thrives exclusively within the cytoplasm of infected cells. Presently, a specific remedy for Mpox remains elusive. However, there is a glimmer of hope in the form of Tecovirimat – an FDA-approved drug renowned for its effectiveness against smallpox. Intriguingly, Tecovirimat has gained approval based on studies involving nonhuman primates infected with the MPXV. This exploration focuses on Broccoli (Brassica oleracea var. Italica). Revered across generations for its potential to address skin ailments, enhance the immune system, and promote cardiovascular health, Broccoli takes center stage in our investigation. This article delves into a novel dimension as we computationally scrutinize the bioactive metabolites within broccoli, probing their potential inhibitory properties against MPVX. Utilizing virtual screening, molecular dynamics, and the MMPBSA approach, we assessed the inhibitory properties of 47 bioactive metabolites from broccoli against MPXV. Comparisons were drawn with Tecovirimat. SwissADME and AutoDock Vina tools facilitated virtual screening, while GROMACS 2018, employing amber99sb-ildn forcefield, conducted molecular dynamics simulations. Parameters such as RMSD, RMSF, SASA, Rg, and hydrogen bonding were analyzed to evaluate MPXV-ligand complex stability. Binding energies were determined through MMPBSA calculations.