Nitro based semicarbazides was synthesized and evaluated for their antioxidant potential. In current study the nitro substituted benzohydrazide was used as precursor for the synthesis of semicarbazides compound-1 & 2 (ANDT-1 & 2). NMR was used to elucidate the structure of the synthesized compounds. The effect of semicarbazide derivatives as an antioxidant agent was studied by DPPH free radical scavenging assay. Antioxidant potential of compound-2 showed the noteworthy % scavenging with IC₅₀ value of 6.4 µg/mL, however compound-1 also showed significant % scavenging with IC₅₀ value of 19.6 µg/mL respectively. Docking studies and Molecular-Mechanics Gernalized Born Surface Area (MM-GBSA) analysis of these compounds were performed to analyzed free energy estimation of complex and ranking the ligand pores accurately against glutathione reductase (PDB: IXAN), thioredoxin reductase (PDB: IF6M), heme oxygenase (PDB: IN45) and biliverdine reductase (PDB: IHE2). Furthermore, best docking results of compound-2 against IF6M showed lowest binding energy of -7.0kJ/mol, which was further analyzed for molecular dynamics (MD) simulations. MD have been performed to determine stability of the synthesized compound, molecular dynamic behavior and structural changes under environmental fluctuating conditions which are calculated by root mean square (RMSD), interaction fraction analysis and ligand protein contact. Based upon antioxidant and MD simulations studies, compound-2 can be used as drug lead.