Toxicity

In the field of acute toxicity, we have focused most of our work on the quasi-irreversible interactions between organophosphorous compounds and acetylcholinesterase.
By using automated docking methods and CoMFA analysis, several robust and predictive 3D QSAR models were obtained. Those models help better understand the interaction mechanisms between enzymes and inhibitors.
Compared to the natural substrate, acetylcholine, the 3D model defined new areas within the catalytic site. Thus, these models could be used for designing antidotes against organophosphorous intoxication.