Molecular docking studies of natural alkaloids as acetylcholinesterase (AChE1) inhibitors in Aedes aegypti

Balachandran, Chellapandian; Anbalagan, Sankarappan; Kandeepan, Chithan; Nagendran, Natarajan Arun; Jayakumar, M.; Abd_Allah, Elsayed Fathi; Baskar, Kathirvelu

doi:10.1016/j.aspen.2021.05.011

Cited by 10 publications

(5 citation statements)

References 33 publications

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“…It has been observed that niloticin (−8.4 kcal/mol) had higher binding affinities and energy values than temephos (−4.75 kcal/mol), which is a commercial larvicide (Reegan et al, 2016). Similarly, the inhibitory effect of natural alkaloids on the acetylcholinesterase present in A. aegypti had the best fit into the AChE1 binding pocket with a minimum binding energy of −8.13 (Balachandran et al, 2021).…”

Section: Figurementioning

confidence: 99%

Larvicidal proficiency of volatile compounds present in Commiphora wightii gum extract against Aedes aegypti (Linnaeus, 1762)

Patel,

Akbari,

Pandya

et al. 2023

Front. Plant Sci.

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Aedes mosquitoes are the major cause of several vector-borne diseases in tropical and subtropical regions. Synthetic pesticides against these mosquitoes have certain limitations; hence, natural, eco-friendly, and safe larvicides obtained from plant resources are used to overcome these. In the present study, the larvicidal efficiency of Commiphora wightii against the fourth instar stage of the dengue fever mosquito Aedes aegypti (Linnaeus, 1762) was studied. The gum resin of C. wightii was collected using the borehole tapping method, and hexane extracts in different concentrations were prepared. The fourth-instar larvae were exposed to the extracts, and percent mortality, as well as LC20, LC50, and LC90, was calculated. Volatile compounds of the hexane gum extract were analyzed by Headspace GC/MS, and the sequence of the acetylcholine, Gamma-aminobutyric acid (GABA) receptor, and octopamine receptor subunit of A. aegypti was obtained. It was found that the hexane gum extract was toxic and lethal for larvae at different concentrations. Minimum mortality was observed at 164 µg mL−1 (10%/h), while maximum mortality was at 276 µg mL−1 (50%/h). The lethal concentrations LC20, LC50, and LC90 were 197.38 µg mL−1, 294.13 µg mL−1, and 540.15 µg mL−1, respectively. The GC/MS analysis confirmed the presence of diterpenes, monoterpenes, monoterpene alcohol, and sesquiterpenes in the gum samples, which are lethal for larvae due to their inhibitory activity on the acetylcholinesterase enzyme, GABA receptor, and octopamine receptor subunit. The use of commonly occurring plant gum for the control of mosquitoes was explored, and it was found that the gum of C. wightii had larvicidal activities and could be potentially insecticidal.

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Section: Figurementioning

confidence: 99%

Larvicidal proficiency of volatile compounds present in Commiphora wightii gum extract against Aedes aegypti (Linnaeus, 1762)

Patel,

Akbari,

Pandya

et al. 2023

Front. Plant Sci.

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“…aegypti, the inhibitory effect of natural alkaloids on AChE activity was determined by using molecular docking studies. Among the 25 different alkaloids tested, alpha-solanine has been found to fit into the AChE1 binding pocket and potentially be the best inhibitor of AChE1 [175].…”

Section: Alkaloidsmentioning

confidence: 99%

Plant-Based Bioinsecticides for Mosquito Control: Impact on Insecticide Resistance and Disease Transmission

Demirak

Canpolat

2022

Insects

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The use of synthetic insecticides has been a solution to reduce mosquito-borne disease transmission for decades. Currently, no single intervention is sufficient to reduce the global disease burden caused by mosquitoes. Problems associated with extensive usage of synthetic compounds have increased substantially which makes mosquito-borne disease elimination and prevention more difficult over the years. Thus, it is crucial that much safer and effective mosquito control strategies are developed. Natural compounds from plants have been efficiently used to fight insect pests for a long time. Plant-based bioinsecticides are now considered a much safer and less toxic alternative to synthetic compounds. Here, we discuss candidate plant-based compounds that show larvicidal, adulticidal, and repellent properties. Our discussion also includes their mode of action and potential impact in mosquito disease transmission and circumvention of resistance. This review improves our knowledge on plant-based bioinsecticides and the potential for the development of state-of-the-art mosquito control strategies.

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“…Alkaloids, a notable category of secondary metabolites, exhibit numerous bioinsecticidal properties [30][31][32][33][34][35][36][37][38]. These compounds manipulate redox reactions, regulate hormonal activity, modify neural impulses, and disrupt cellular and physiological functions, thereby obstructing all biological processes and hindering reproduction [39].…”

Section: Introductionmentioning

confidence: 99%

Exploring Natural Alkaloids from Brazilian Biodiversity as Potential Inhibitors of the Aedes aegypti Juvenile Hormone Enzyme: A Computational Approach for Vector Mosquito Control

Costa,

Rocha

et al. 2023

Molecules

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This study explores the potential inhibitory activity of alkaloids, a class of natural compounds isolated from Brazilian biodiversity, against the mJHBP enzyme of the Aedes aegypti mosquito. This mosquito is a significant vector of diseases such as dengue, zika, and chikungunya. The interactions between the ligands and the enzyme at the molecular level were evaluated using computational techniques such as molecular docking, molecular dynamics (MD), and molecular mechanics with generalized Born surface area (MMGBSA) free energy calculation. The findings suggest that these compounds exhibit a high binding affinity with the enzyme, as confirmed by the binding free energies obtained in the simulation. Furthermore, the specific enzyme residues that contribute the most to the stability of the complex with the compounds were identified: specifically, Tyr33, Trp53, Tyr64, and Tyr129. Notably, Tyr129 residues were previously identified as crucial in the enzyme inhibition process. This observation underscores the significance of the research findings and the potential of the evaluated compounds as natural insecticides against Aedes aegypti mosquitoes. These results could stimulate the development of new vector control agents that are more efficient and environmentally friendly.

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Molecular docking studies of natural alkaloids as acetylcholinesterase (AChE1) inhibitors in Aedes aegypti

Cited by 10 publications

References 33 publications

Larvicidal proficiency of volatile compounds present in Commiphora wightii gum extract against Aedes aegypti (Linnaeus, 1762)

Larvicidal proficiency of volatile compounds present in Commiphora wightii gum extract against Aedes aegypti (Linnaeus, 1762)

Plant-Based Bioinsecticides for Mosquito Control: Impact on Insecticide Resistance and Disease Transmission

Exploring Natural Alkaloids from Brazilian Biodiversity as Potential Inhibitors of the Aedes aegypti Juvenile Hormone Enzyme: A Computational Approach for Vector Mosquito Control

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