Objective- This study tends to describe the use of In-silico computational methods as emerging important tools in designing and study of pesticide biodegradation experiments.
Method- EAWAG-BBD PPS and eMolecules database have been used to predict the biodegradation pathways of 1-naphthyl-N-methyl carbamate, commonly called carbaryl. The relevance of results has been studied by comparing obtained pathway with the products from biodegradation experiments.
Result- Generated pathway is aerobic in nature and confirms the breakdown of carbaryl in 1-naphthol as the major degradation product with the release of methylamine, which has been proven by several studies. Ring-cleavage of 1-naphthol is the major problem since it occurs much later in the pathway. Obtained pathway elucidates that some of the compounds viz. 1, 2-dihydroxynaphthalene, salicylate, catechol, gentisate, succinate and maleylacetate, have been reported by various studies. In addition, the plausible pathway also mentioned 2-oxopropanoate, (2Z, 4Z)-hexa-2, 4-dienedioate or 2-oxo-pent-4-enoate, 1, 2, 4-benzenetriol, (Z)-4, 6-dioxohept-2-enedioate, as intermediate products, which are yet to be proven by biodegradation experiments.
Conclusion- Thus, EAWAG-BBD PPS can be used to design and study biodegradation/ bioremediation experiments.