Molecular modeling of Acetyl-CoA carboxylase (ACC) from Jatropha curcas and virtual screening for identification of inhibitors

Energy minimization for SPDBV model thermodynamically proved accepted structure with energy of −12,063.024 kJ/mol. The model further can be subjected to pharmacodynamic and pharmacokinetic studies. Molecular docking studies identified few established herbicides which could be promising inhibitors of Acetyl-CoA carboxylase (ACC). Efforts to screen and identify ACC inhibitors using flexible molecular docking resulted in Pinoxaden from Phenylpyrazole class as the most effective inhibitor with rerank = −81.436 and RMSD = 0.31.