In silico assessment of 4 methoxypelargonidin and luteolinidin from Parthenium hysterophorous as acetylcholinesterase inhibitors of Phlebotomus Papatasi

Phlebotomus papatasi is a vector of various health risk diseases, such as sandfly fever and leishmaniasis. Chemical-based insecticides appear to be effective against the vector but are harmful to non-targeted organisms and the environment. Plant metabolites are an excellent source of natural insecticides that show no adverse effects. To the environment, plant-based flavonoids are emerging compounds that can be used against human disease vectors. In the present investigation, flavonoids were partially isolated from the leaf and flower of Parthenium hysterophorus and characterized using column chromatography. After their identification as 4’methoxypelargonidin and luteolinidin from LC-MS analysis, flavonoids were further used in the functional analysis through the in-silico study against acetylcholinesterase (AChE), a key enzyme for neurotransmission in sand flies. The docking studies revealed that the binding affinity of 4’methoxypelargonidin (-9.31Kcal/mol) and luteolinidin (-9.1Kcal/mol) were significantly more than the reference compound DEET (-6.4 Kcal/mol) against the AChE. Based on the computational study, the findings may provide a leading novel, natural, and effective insecticide against Phlebotomus papatasi, contributing to the control and prevention of Chandipura vesiculovirus.