06 Oca 2025 Pazartesi
Homology modeling and active site analysis of acetylcholinesterase (AChE1) from Aedes aegypti: A target for dengue vector control
Abstract : This study employs computer-aided homology modelling of the Acetylcholinesterase1 (AChE1) enzyme from Aedes aegypti mosquito. AChE1 breaks down acetylcholine, which is a chemical that causes muscles to contract. Inhibition of AChE1 leads to accumulation of acetylcholine in the synapses, resulting in prolonged opening of acetylcholine receptors. This results in heightened nerve stimulation and ultimately leads to death. Thus, AChE1 serve as molecular target to control the population of this vector. The amino acid sequence of the enzyme was retrieved from Uniprot and was used for homology modelling using SWISS-MODEL. Metrics such as "QMEAN" Z-score, MolProbity, Global Model Quality Estimate (GMQE), PROCHECK, and Ramachandran analysis was used to validate the predicted structure. Furthermore, the active site of the protein was evaluated using CASTp which provided the amino acid configuration of the binding pocket of the enzyme. Thus, this study could facilitate formulation chemical-based intervention based on active site of the target protein to control the growth of the A. aegypti which act as vector for dengue.