Studying the relationship between the structure and inhibitory power of some rodenticides
Subject Areas : International Journal of Bio-Inorganic Hybrid Nanomaterials
Keywords: QSAR, Inhibitory power, PASS software, Phosphorus rodenticide,
Abstract :
Considering the specific properties and applications of organic phosphorus compounds, it is important to design molecules with favorable biological potential. In this article, four compounds from the family of phosphoramides with Potential to have antiacetylcholinesterase properties were selected and after synthesis, purification and identification, they were evaluated quantitatively in terms of hydrophobicity and inhibitory power of enzyme acetylcholinesterase. Also, by using PASS software, the biological activities of each compound were investigated and in particular, the percentage of their antiacetylcholinesterase activity was extracted from the computer evaluation results. The obtained results confirm the PASS software in QSAR studies and it is possible to obtain acceptable and useful results that match what is expected in the experiment without spending time and money. The relationship between toxicity and hydrophobicity is such that with increasing logP, IC50 also increases. This relationship means that increasing the hydrophobic character leads to less toxicity of the phosphorus compound.