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<p>Vector-borne diseases are responsible for significant morbidity and mortality worldwide, and mosquitoes play a significant role in their transmission. The use of chemical insecticides in current vector control strategies, including both larval and adult control, faces challenges due to insecticide resistance. A thorough understanding of new molecules with a unique mode of action is a high priority in the current scenario for mosquito vector control. This study investigates the molecular interactions between methylene blue trihydrate, with acetylcholinesterase (AChE1) of three different mosquito species, <i>Aedes aegypti</i>, <i>Anopheles culicifacies</i>, and <i>Culex quinquefasciatus</i>, using molecular docking. Protein structures of AChE1 were retrieved from the AlphaFold database, and the ligand structure was obtained from PubChem. Docking simulations were performed using AutoDockTools v1.5.7, and binding affinities were assessed. The results revealed stable interactions between methylene blue trihydrate and AChE1 in all three mosquito species studied, with binding energies of -7.53&#xa0;kcal/mol for <i>Aedes aegypti</i>, -7.50&#xa0;kcal/mol for <i>Anopheles culicifacies</i>, and − 7.08&#xa0;kcal/mol for <i>Culex quinquefasciatus</i>. Key interactions included hydrogen bonding, pi-pi stacking, and hydrophobic interactions. These findings suggest that methylene blue trihydrate could be a promising candidate for mosquito vector control with dual action of phototoxicity and AChE1 inhibition, offering an eco-friendly alternative to traditional insecticides. However, further studies are needed to evaluate its mosquitocidal efficacy in laboratory and field conditions to minimize vector populations.</p>

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Interaction study of photosensitive insecticide, methylene blue trihydrate with acetylcholinesterase 1 (AChE1) of three major mosquito vectors using molecular Docking

  • 期刊论文

  • 发表日期：

    2026年2月4日

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  • Debadatta Maharana,
  • Basudeb Sethy,
  • Suvam Acharya,
  • Bijayalaxmi Sahu,
  • Tapan Kumar Barik

摘要

Vector-borne diseases are responsible for significant morbidity and mortality worldwide, and mosquitoes play a significant role in their transmission. The use of chemical insecticides in current vector control strategies, including both larval and adult control, faces challenges due to insecticide resistance. A thorough understanding of new molecules with a unique mode of action is a high priority in the current scenario for mosquito vector control. This study investigates the molecular interactions between methylene blue trihydrate, with acetylcholinesterase (AChE1) of three different mosquito species, Aedes aegypti, Anopheles culicifacies, and Culex quinquefasciatus, using molecular docking. Protein structures of AChE1 were retrieved from the AlphaFold database, and the ligand structure was obtained from PubChem. Docking simulations were performed using AutoDockTools v1.5.7, and binding affinities were assessed. The results revealed stable interactions between methylene blue trihydrate and AChE1 in all three mosquito species studied, with binding energies of -7.53 kcal/mol for Aedes aegypti, -7.50 kcal/mol for Anopheles culicifacies, and − 7.08 kcal/mol for Culex quinquefasciatus. Key interactions included hydrogen bonding, pi-pi stacking, and hydrophobic interactions. These findings suggest that methylene blue trihydrate could be a promising candidate for mosquito vector control with dual action of phototoxicity and AChE1 inhibition, offering an eco-friendly alternative to traditional insecticides. However, further studies are needed to evaluate its mosquitocidal efficacy in laboratory and field conditions to minimize vector populations.