Development of Bio-larvicide for Anopheles stephensi through Selected Phytoligands from the Leaf of Eucalyptus grandis Against Mosquito Acetylcholinesterase: An In Silico Approach
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Abstract
The mosquito, Anopheles sp. causes mosquito-transmitted diseases to human. The present study was determined percentage mortality of larvae (Anopheles stephensi) by leaf extract (Eucalyptus grandis) in aqueous medium and the inhibitory effects of selected bioactive compounds present in the leaf against the mosquito acetylcholinesterase through an in silico approach. The acetylcholinesterase (receptor) was obtained (PDB ID: 2AZG) from the Protein Data Bank (PDB) and the canonical SMILES of selected eleven phytoligands were obtained from PubChem database. The three-dimensional (3D) structure of phytoligands were procured from online CORINA software. The softwares, PyRx (Version 0.8) for receptor-ligand binding and T.E.S.T. (Version 4.1) for QSAR modelling to know predictive toxicity were used in the present study. The present results indicated that the percentage mortality was observed to the larvae (A. stephensi) at higher concentration ranges 70–100% during 48h exposure by the aqueous leaf extract of E. grandis. The binding interactions resulted six compounds may be reversible inhibitors find the binding just opening of the active site while five compounds may be irreversible inhibitors to obtain binding opposite side of the active site. The rat oral LD50 values range between 1383.11 to 4286.15 mg/kg, which may be indicated low toxic compounds with biodegradable capacity. It is concluded that experimental bioassay and in silico study, individual and/or combinations of phytoligands of E. grandis might be used as bio-larvicide to develop A. stephensi immobility. It is suggested experimental bioassay with each bioactive compound and molecular dynamics study for the validation of the present data.
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