Asian Journal of Biomedical and Pharmaceutical Sciences

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Neonicotinoids in vector control: In silico approach

Insecticide based intervention remains the primary control tool for vector borne diseases. Many mosquito vectors have developed resistance to the insecticides which are in use in public health programmes. There is a need to search for alternative insecticides to manage the insecticide resistance. Neonicotinoids are one of the emerging new promising insecticides with novel mode of action against agricultural pests. To understand the neonicotinoids efficacy in vector control, In silico docking study has been explored between the neonicotinoids and nicotinic acetylcholine receptor of Anopheles gambiae Giles (Diptera: Culicidae). The format of nicotinic acetylcholine receptor (nAChR) protein subunits sequence of the An. gambiae was retrieved from NCBI database. Three dimensional structure of nAChR protein subunits has been predicted using Modeller 9.10. The predicted protein structure was energy minimized by Swiss Pdb viewer 4.1. Stereo chemical analysis of a structure was performed using PROCHECK Ramachandran plots from SAVES server. Validated protein structure was visualized by UCSF Chimera 1.5.3 and models were submitted in Protein Model Database (PMDB). Molegro virtual docker 5.0 was used for nAChR protein subunits and neonicotinoid compounds docking study. Nicotinic acetylcholine receptor subunit’s three dimensional structure predicted models were submitted in Protein Model Database having PMID PM0079637, PM0079638, PM0079639, PM0079640, PM0079641, PM0079642, PM0079643, PM0079644, PM0079645 and PM0079646. Each neonicotinoid compound selectively bound to the receptor subunits individually. The best conformation with the least binding energy was selected. Out of seven compounds, dinotefuran has the least binding energy value of –110 Mol Dock score and Re rank score of –94.63 with more number of H-bond interactions showing the highest activity in nAChR α3 subunit. The docking scores of neonicotinoid compounds against nicotinic acetylcholine receptor subunit of An. gambiae are in the order of dinotefuran >thiamethoxam >clothianidin >imidacloprid >nitenpyram >acetamiprid> thiacloprid. Among the seven neonicotinoids, dinotefuran has shown the least docking score with highest activity and possibly this molecule can be used in control of mosquito vectors.

Author(s): Elamathi N, Verma V, Sharma VP, Sreehari U, Raghavendra K