Molecular docking studies of natural alkaloids as acetylcholinesterase (AChE1) inhibitors in Aedes aegypti |
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| Institution: | 1. Department of Biotechnology, Thiagarajar College, Madurai, Tamil Nadu, India;2. NCoE – MHRD, Thiagarajar College, Madurai, Tamil Nadu, India;3. Department of Zoology, Government Arts and Science College, Melur, Tamil Nadu, India;4. Postgraduate & Research Department of Zoology, Arulmigu Palaniandavar College of Arts and Culture, Palani, Tamil Nadu, India;5. Department of Zoology and Microbiology, Thiagarajar College, Madurai, Tamil Nadu, India;6. Department of Zoology, University of Madras, Chennai - 25, Tamil Nadu, India;7. Plant Production Department, College of Food and Agricultural Sciences, King Saud University, P.O. Box. 2460, Riyadh 11451, Saudi Arabia;8. Botany and Microbiology Department, College of Science, King Saud University, P.O. Box. 2460, Riyadh 11451, Saudi Arabia;9. Mycology and Plant Disease Survey Department, Plant Pathology Research Institute, ARC, Giza 12511, Egypt;10. Department of Ecotoxicology & Genetic Toxicology, Ross Lifescience Pvt. Ltd., Pune, India |
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| Abstract: | Mosquitoes are medically important insects worldwide. They serve as a primary vector for transmitting several major diseases like dengue and chikungunya, chiefly spread through Aedes aegypti, a prominent mosquito vector. The present study focused on evaluating the inhibitory effect of natural alkaloids on the acetylcholinesterase present in Ae. aegypti using molecular docking studies. A total of 25 different alkaloids were selected as ligands and their docking ability with an Acetylcholinesterase 1 (AChE1) recept or found in Ae. aegypti was performed by AutoDock. Results indicated that alpha-solanine had the best fit into the AChE1 binding pocket with a minimum binding energy of −8.13 kJ/mol. Among the different alkaloids tested, it is suggested that alpha-solanine would serve as the best inhibitor of AChE1 in Ae. aegypti. |
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| Keywords: | Vector Mosquito Natural polymers Acetylcholinesterase |
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