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All Journal Indonesian Journal of Chemistry
Hussain, Amjad
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Chemical Engineering, Chemistry & Bioengineering Chemistry

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A Computational Method of Investigating Natural Substances from Cyperus rotundus L. as Potential Brown Planthopper Nilaparvata lugens (Stål) Acetylcholinesterase Inhibitors Bangash, Saqib Hussain; Wei, Chen-Yang; Ali, Akbar; Ibrahim, Muhammad; Li, Fan-Dan; Hussain, Amjad; Tang, Wen-Wei
Indonesian Journal of Chemistry Vol 25, No 5 (2025)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.105603

Abstract

Brown rice planthopper (Nilaparvata lugens (Stål)) is a highly damaging pest of rice that has led to considerable losses in yields, increasing resistance to most conventional insecticides demands the adoption of eco-friendly chemical solutions. Cyperus rotundus L., a medicinal plant unaffected by N. lugens and reported to possess insecticidal properties, was selected for its potential to inhibit acetylcholinesterase (AChE), a key insect nervous system enzyme. Nine phytochemicals isolated from C. rotundus were evaluated through molecular docking, with quercetin (−8.9 kcal/mol), biochanin A (−8.7 kcal/mol), and cyperotundol (−8.1 kcal/mol) outperforming the positive control, carbofuran (−8.2 kcal/mol). The identified phytochemicals proved to have better binding affinity and complex stability, evidenced by the reduced values of RMSD/RMSF and more lasting interactions over 100 ns MD simulations compared to the positive control in both domain movement and binding stability. MMGBSA estimated favorable binding free energies (−67.06, −57.11, −71.07 kcal/mol) versus carbofuran (−36.84 kcal/mol). These findings suggest that C. rotundus phytochemicals are promising natural AChE inhibitors and potential candidates for sustainable N. lugens control. Their effectiveness implies the eco-friendly use of these natural compounds as a possible factor in the use of fewer and non-synthetic insecticides in pest control or integrated pest management.
Co-Authors Ali, Akbar Bangash, Saqib Hussain Li, Fan-Dan Muhammad Ibrahim Tang, Wen-Wei Wei, Chen-Yang