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To address this limitation, organic ligand-capped pristine and doped zinc peroxide (ZnO<jats:sub>2<\/jats:sub>) NPs were synthesized via co-precipitation method for enhanced antibacterial efficacy against Gram-positive bacteria (methicillin-resistant <jats:italic>Staphylococcus aureus<\/jats:italic> (MRSA) and <jats:italic>Bacillus cereus<\/jats:italic> (BC)), and inhibition of the acetylcholinesterase enzyme (AChE). The synthesized samples were characterized using complementary characterization techniques. <jats:italic>In-situ<\/jats:italic> studies confirmed citrate (cit) molecules slow down the nucleation kinetics, while manganese (Mn) and cobalt (Co) doping reduces the optical bandgap from 3.07\u00a0eV to 2.89\u00a0eV, and 2.79\u00a0eV, respectively. Critically, ligand engineering and doping substantially improved bioactivity. ZnO<jats:sub>2<\/jats:sub> NPs exhibited dose-dependent antimicrobial activities, with 7.7\u2009\u00b1\u20090.9\u00a0mm and 8.6\u2009\u00b1\u20090.9\u00a0mm zones of inhibition (ZOIs) at 1000\u00a0\u00b5g\/ml concentration against MRSA and BC, respectively. Incorporation of 3% Mn into the ZnO<jats:sub>2<\/jats:sub> lattice improved the ZOIs to 8.9\u2009\u00b1\u20091.7\u00a0mm against MRSA and 11\u2009\u00b1\u20091.9\u00a0mm against BC at 1000\u00a0\u00b5g\/ml concentration. Notably, 5% Co-doped with cit capping exhibits the ZOIs of 12.5\u2009\u00b1\u20092.0\u00a0mm against MRSA and 6.4\u2009\u00b1\u20091.5\u00a0mm BC at 1000\u00a0\u00b5g\/ml. 3% Mn-doped ZnO<jats:sub>2<\/jats:sub> NPs with dmlt as capping agent showed ZOIs of 10.3\u2009\u00b1\u20091.7\u00a0mm against MRSA and 12.3\u2009\u00b1\u20091.9\u00a0mm against BC at 1000\u00a0\u00b5g\/ml concentration. Furthermore, the anti-acetylcholinesterase enzyme (AChE) activities of the synthesized NPs were assessed. At 125\u00a0\u00b5g\/ml concentration, cit-capped ZnO<jats:sub>2<\/jats:sub> NPs inhibits 75.5\u2009\u00b1\u20090.1% of AChE activity. 3% Mn-doped ZnO<jats:sub>2<\/jats:sub> NPs show the inhibition of 73.2\u2009\u00b1\u20090.2% AChE, enhancing to 82\u2009\u00b1\u20090.3% upon pent capping. In contrast, 3% Co-doped ZnO<jats:sub>2<\/jats:sub> NPs and dmlt-capped 5% Co-doped ZnO<jats:sub>2<\/jats:sub> NPs exhibit modest AChE inhibition, with values of 62.4\u2009\u00b1\u20090.3% and 54.5\u2009\u00b1\u20090.2%, respectively. Molecular docking studies suggested moderate interaction of ZnO<jats:sub>2<\/jats:sub> NPs with phenol-soluble modulins alpha2 (PSM\u03b12), strong interaction with Phospholipase C Regulator (PlcR), and moderate interaction with 1EEA (acetylcholinesterase from <jats:italic>Electrophorus electricus<\/jats:italic> (electric eel)). 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