Biochemical evaluation and molecular docking assessment of Cymbopogon citratus as a natural source of acetylcholine esterase (AChE)- targeting insecticides

Acetylcholinesterase (AChE) has been an effective target for insecticide development which is a very important aspect of the global fight against insect-borne diseases. The drastic reduction in the sensitivity of insects to AChE-targeting insecticides like organophosphates and carbamates have increa...

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Autores principales:	Titilayo Omolara Johnson, Oluwafemi Adeleke Ojo, Soala Ikiriko, Jesuseyifunmi Ogunkua, Gaius Olorunfemi Akinyemi, Damilare Emmanuel Rotimi, Jane-Rose Oche, Abayomi Emmanuel Adegboyega
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	Cymbopogon citratus Acetylcholinesterase Drosophila melanogaster Binding affinity Biology (General) QH301-705.5 Biochemistry QD415-436
Acceso en línea:	https://doaj.org/article/1527da38ece3429b8cba9d443028be5f
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spelling	oai:doaj.org-article:1527da38ece3429b8cba9d443028be5f2021-11-24T04:32:27ZBiochemical evaluation and molecular docking assessment of Cymbopogon citratus as a natural source of acetylcholine esterase (AChE)- targeting insecticides2405-580810.1016/j.bbrep.2021.101175https://doaj.org/article/1527da38ece3429b8cba9d443028be5f2021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S2405580821002697https://doaj.org/toc/2405-5808Acetylcholinesterase (AChE) has been an effective target for insecticide development which is a very important aspect of the global fight against insect-borne diseases. The drastic reduction in the sensitivity of insects to AChE-targeting insecticides like organophosphates and carbamates have increased the need for insecticides of natural origin. In this study, we used Drosophila melanogaster as a model to investigate the insecticidal and AChE inhibitory potentials of Cymbopogon citratus and its bioactive compounds. Flies were exposed to 100 and 200 mg/mL C. citratus leaf extract for a 3-h survival assay followed by 45 min exposure for negative geotaxis and biochemical assays. Molecular docking analysis of 45 bioactive compounds of the plant was conducted against Drosophila melanogaster AChE (DmAChE). Exposure to C. citratus significantly reduced the survival rate of flies throughout the exposure period and this was accompanied by a significant decrease in percentage negative geotaxis, AChE activity, catalase activity, total thiol level and a significant increase in glutathione-S-transferase (GST) activity. The bioactive compounds of C. citratus showed varying levels of binding affinities for the enzyme. (+)-Cymbodiacetal scored highest (−9.407 kcal/mol) followed by proximadiol (−8.253 kcal/mol), geranylacetone (−8.177 kcal/mol), and rutin (−8.148 kcal/mol). The four compounds occupied the same binding pocket and interacted with important active site amino acid residues as the co-crystallized ligand (1qon). These compounds could be responsible for the insecticidal and AChE inhibitory potentials of C. citratus and they could be further explored in the development of AChE-targeting insecticides.Titilayo Omolara JohnsonOluwafemi Adeleke OjoSoala IkirikoJesuseyifunmi OgunkuaGaius Olorunfemi AkinyemiDamilare Emmanuel RotimiJane-Rose OcheAbayomi Emmanuel AdegboyegaElsevierarticleCymbopogon citratusAcetylcholinesteraseDrosophila melanogasterBinding affinityBiology (General)QH301-705.5BiochemistryQD415-436ENBiochemistry and Biophysics Reports, Vol 28, Iss , Pp 101175- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Cymbopogon citratus Acetylcholinesterase Drosophila melanogaster Binding affinity Biology (General) QH301-705.5 Biochemistry QD415-436
spellingShingle	Cymbopogon citratus Acetylcholinesterase Drosophila melanogaster Binding affinity Biology (General) QH301-705.5 Biochemistry QD415-436 Titilayo Omolara Johnson Oluwafemi Adeleke Ojo Soala Ikiriko Jesuseyifunmi Ogunkua Gaius Olorunfemi Akinyemi Damilare Emmanuel Rotimi Jane-Rose Oche Abayomi Emmanuel Adegboyega Biochemical evaluation and molecular docking assessment of Cymbopogon citratus as a natural source of acetylcholine esterase (AChE)- targeting insecticides
description	Acetylcholinesterase (AChE) has been an effective target for insecticide development which is a very important aspect of the global fight against insect-borne diseases. The drastic reduction in the sensitivity of insects to AChE-targeting insecticides like organophosphates and carbamates have increased the need for insecticides of natural origin. In this study, we used Drosophila melanogaster as a model to investigate the insecticidal and AChE inhibitory potentials of Cymbopogon citratus and its bioactive compounds. Flies were exposed to 100 and 200 mg/mL C. citratus leaf extract for a 3-h survival assay followed by 45 min exposure for negative geotaxis and biochemical assays. Molecular docking analysis of 45 bioactive compounds of the plant was conducted against Drosophila melanogaster AChE (DmAChE). Exposure to C. citratus significantly reduced the survival rate of flies throughout the exposure period and this was accompanied by a significant decrease in percentage negative geotaxis, AChE activity, catalase activity, total thiol level and a significant increase in glutathione-S-transferase (GST) activity. The bioactive compounds of C. citratus showed varying levels of binding affinities for the enzyme. (+)-Cymbodiacetal scored highest (−9.407 kcal/mol) followed by proximadiol (−8.253 kcal/mol), geranylacetone (−8.177 kcal/mol), and rutin (−8.148 kcal/mol). The four compounds occupied the same binding pocket and interacted with important active site amino acid residues as the co-crystallized ligand (1qon). These compounds could be responsible for the insecticidal and AChE inhibitory potentials of C. citratus and they could be further explored in the development of AChE-targeting insecticides.
format	article
author	Titilayo Omolara Johnson Oluwafemi Adeleke Ojo Soala Ikiriko Jesuseyifunmi Ogunkua Gaius Olorunfemi Akinyemi Damilare Emmanuel Rotimi Jane-Rose Oche Abayomi Emmanuel Adegboyega
author_facet	Titilayo Omolara Johnson Oluwafemi Adeleke Ojo Soala Ikiriko Jesuseyifunmi Ogunkua Gaius Olorunfemi Akinyemi Damilare Emmanuel Rotimi Jane-Rose Oche Abayomi Emmanuel Adegboyega
author_sort	Titilayo Omolara Johnson
title	Biochemical evaluation and molecular docking assessment of Cymbopogon citratus as a natural source of acetylcholine esterase (AChE)- targeting insecticides
title_short	Biochemical evaluation and molecular docking assessment of Cymbopogon citratus as a natural source of acetylcholine esterase (AChE)- targeting insecticides
title_full	Biochemical evaluation and molecular docking assessment of Cymbopogon citratus as a natural source of acetylcholine esterase (AChE)- targeting insecticides
title_fullStr	Biochemical evaluation and molecular docking assessment of Cymbopogon citratus as a natural source of acetylcholine esterase (AChE)- targeting insecticides
title_full_unstemmed	Biochemical evaluation and molecular docking assessment of Cymbopogon citratus as a natural source of acetylcholine esterase (AChE)- targeting insecticides
title_sort	biochemical evaluation and molecular docking assessment of cymbopogon citratus as a natural source of acetylcholine esterase (ache)- targeting insecticides
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/1527da38ece3429b8cba9d443028be5f
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Biochemical evaluation and molecular docking assessment of Cymbopogon citratus as a natural source of acetylcholine esterase (AChE)- targeting insecticides

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