A Computational Method of Investigating Natural Substances from  Cyperus rotundus  L. as Potential Brown Planthopper  Nilaparvata lugens  (Stål) Acetylcholinesterase Inhibitors

Saqib Hussain Bangash; Chen-Yang Wei; Akbar Ali; Muhammad Ibrahim; Fan-Dan Li; Amjad Hussain; Wen-Wei Tang

doi:10.22146/ijc.105603

A Computational Method of Investigating Natural Substances from Cyperus rotundus L. as Potential Brown Planthopper Nilaparvata lugens (Stål) Acetylcholinesterase Inhibitors

https://doi.org/10.22146/ijc.105603

Saqib Hussain Bangash⁽¹⁾, Chen-Yang Wei⁽²⁾, Akbar Ali⁽³⁾, Muhammad Ibrahim⁽⁴⁾, Fan-Dan Li⁽⁵⁾, Amjad Hussain⁽⁶⁾, Wen-Wei Tang^(7*)

(1) Guangxi Key Laboratory of Agri-Environment and Agric-Product Safety, College of Agriculture, Department of Crop Environment and Ecology, Guangxi University, Nanning 530004, China; Department of Applied Chemistry, Government College University, Faisalabad 38000, Pakistan
(2) Guangxi Key Laboratory of Agri-Environment and Agric-Product Safety, College of Agriculture, Department of Crop Environment and Ecology, Guangxi University, Nanning 530004, China
(3) Department of Chemistry, Government College University, Faisalabad 38000, Pakistan
(4) Department of Applied Chemistry, Government College University, Faisalabad 38000, Pakistan
(5) Guangxi Key Laboratory of Agri-Environment and Agric-Product Safety, College of Agriculture, Department of Crop Environment and Ecology, Guangxi University, Nanning 530004, China
(6) Institute of Chemistry, University of Okara, Okara-56300, Punjab, Pakistan
(7) Guangxi Key Laboratory of Agri-Environment and Agric-Product Safety, College of Agriculture, Department of Crop Environment and Ecology, Guangxi University, Nanning 530004, China
(*) Corresponding Author

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.

Keywords

brown planthopper; acetylcholinesterase; molecular docking; molecular dynamics

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DOI: https://doi.org/10.22146/ijc.105603