This study aimed to employ GC–MS to assess the chemical composition of MeOH leaf extracts ofR. officinalisandA. indicaand evaluate their insecticidal, antioxidant, and antibacterial activities. Twelve components, representing 98.61% and 100% of the total volatile compounds, were deduced from the extractedR. officinalisandA. indica, respectively, using this method. InR. officinalisextract, limonene is typically positioned as the main component (23.03%), while the main chemicals identified inA. indicaextract were methyl (E)-octadec-13-enoate (23.20%) and (2R)-1,3,8-trimethyl-4-propyl-5-ethyl-2-(1-hydroxyethyl)-7-methoxycardonylethyl-6-methylenecarbonyl-porphyrin (23.03%). Both extracts ofR. officinalisandA. indicaexhibited different toxicity against the stored grain pestT. castaneum, with LC50values of 1.470 and 2.588 mg/ml, respectively. Additionally, after 4 and 5 h of treatment at a concentration of 0.2 mg/ml, theA. indicaextract showed the highest levels of repellent action (81.4% and 93.4%), and theR. officinalisextract showed a good repellent rate (64.9% and 80.7%) againstT. castenumlarvae. With an IC50value of 35.83 and 28.68 mg/L and a radical scavenging activity percentage of 67.76% and 72.35%, the leaf extract was found to be the most potent plant extract when tested for DPPH antioxidant activity. Overall results showed that MeOH extracts ofR. officinalisandA. indicawere more effective againstS. aureusthanE. coli. To determine how the investigated chemicals attach to the active sites ofE. coliDNA gyrase A andS.aureusundecaprenyl diphosphate synthase, docking studies were carried out. The consensus score analysis showed that limonene exhibits the best binding energy with both enzymes in docking analysis and more stability in molecular dynamics simulations. The RMSD was obtained at 20.6 and 4.199 (Kcal/mole). The two compounds were successfully used in molecular dynamics simulation research to generate stable complexes with DNA gyrase A.