Searching of Novel Herbicides for Paddy Field Weed Management—A Case Study with Acetyl-CoA Carboxylase

Weed management is the major biological constraint in paddy (Oryza sativa L.) producing areas. Predominantly, barnyard grass (Echinochloa crus-galli) a rice-mimicking weed that causes 57% of yield loss rice production. Conventionally, herbicides are site-specific inhibitors often used to suppress E. crus-galli growth. Acetyl-CoA carboxylase (ACCase) an important target for developing novel with remarkable selectivity against gramineous weeds. Notably, fenoxaprop-P-ethyl (FPPE) selective ACCase herbicide extensively fields inhibit grass. However, prolonged use FPPE elicits phytotoxicity cultivated and resistance Recently, phytotoxins emerging as alternative commercial safer environmental profiles. Nevertheless, discovering natural through vivo vitro techniques time-consuming expensive. Therefore, high-end computational screening strategies including Tanimoto similarity, docking, binding free energy, herbicide-likeness were pinpoint lead molecule. Finally, molecular dynamics MM/PBSA calculations employed validate kinetics hit compound. Indeed, sinigrin was identified promising phytotoxic inhibitor enzyme. The findings our study well correlated existing experimental results. Overall, current work will aid development commercializing phytotoxin foreseeable future.