In the present study, the synthesized derivatives of cinnamanilide and α-aminophosphonic acid were used to analyze their binding affinity with acetohydroxyacid synthase (AHAS) (PDB ID: 1YHY) a molecular target for development of herbicide through molecular docking. The result of present studies showed that cinnamanilide derivative 2-nitro cinnamanilide has greatest affinity toward AHAS as compared to other derivatives, which bind at amino acids residue Ile396, Arg246, Ser186 with three hydrogen bonds and -8.5 kcal/mol binding energy. α-Aminophosphonic acid 1-(2,5 dimethoxyphenyl)-1-(phenylamino) methylphosphonic acid exhibited the maximum affinity toward AHAS with four double bonds binding at amino acids Trp267, Arg109 and -5.6 kcal/mol binding energy as compared to other derivatives. This may lead to inhibition of AHAS protein. Further field trial is required to validate its efficacy and potency as herbicide for the protection of crop plants.