Rumex dentatus is a traditional medicinal plant that has been used in the treatment of anti-dermatitis, anti-inflammatory, antitumour, diarrhoea, eczema, constipation, and locally known Toothed dock. This article describes the isolation of compounds from CH3OH extract of Rumex dentatus leaf. The structures of the isolated compounds were identified by spectroscopic analysis, such as 1 H-NMR, 13 C-NMR, DEPT-135, COSY, HMBC, and HSQC. The extract and compounds were evaluated for antibacterial activity. The isolated compounds and antibacterial relationships were performed by molecular docking. The antibacterial activity was determined on Staphylococcus aureus, Bacillus subtilis, Escherichia coli, and Pseudomonas aeruginosa by agar well diffusion assay. Molecular docking studies were performed with the help of software such as Auto Dock Tools-1.5.6, Auto dock vina, chem3D pro 12.0.2.1076 and Discovery Studio Visualizer. The extract was showed maximum inhibition zone with Staphylococcus aureus, which indicates good antibacterial activity. The molecular docking was exhibited best results with DNA gyrase. The antibacterial and docking results were revealed that extract and compounds might be beneficially for antibacterial activities.