Chemoinformatics Analysis On Pesticides

Pesticides were extracted from BCPC (British Crop Production Council) ePesticide manual and Pesticide Action Network International. We compared a. pesticides and clinical drugs, b. pesticides launched pre-1970and post-1971, c. fungicides, herbicides and insecticides by chemoinformatics methods, which covered analysis of their physicochemical properties, molecular fragment usage frequencies and chemical space distribution. These results provide valuable guidance for further pesticide design.1) The results showed that pesticides have higher lipophilicity and F, Cl, P atoms than clinical drugs, possessing lower molecular weight, polar surface area, the number of H-bond donors, the number of H-bond acceptors. The molecular fragment usage and chemical space distribution of pesticides also show obvious difference from clinical drugs. Accordingly, when applying clinical drug development techniques to pesticide development, we should take into consideration the characteristics of pesticides and formulate different protocols for pesticide development.2) The pesticides launched after1971have higher molecular weight and lipid solubility, as well as more polar surface area and rotatable bonds in contrast with those launched prior to1970. The molecular fragment usage and chemical space distribution also differ considerably between pesticides launched Pre-1970and Post-1971. It was found that physicochemical properties and molecular structure of pesticides changed over time.3) Molecular weight and polar surface area of fungicides, herbicides and insecticides increased successively, and rotatable bonds and lipid solubility of herbicides, fungicides, and insecticides increased successively. Molecular fragment analysis revealed that chain structures, ring cluster structures, and Murcko fragment structures of relatively high frequency in these three types of pesticides show no significant difference between these pesticides. However, chemical space distribution varies significantly between these three types of pesticides. Due to their distinction in object and mechanism of action, fungicides, herbicides and insecticides differ in physicochemical properties.