Revealing the molecular interplay of curcumin as Culex pipiens Acetylcholine esterase 1 (AChE1) inhibitor

Abstract Emergence of vector borne diseases has continued to take toll on millions of lives since its inception. The use of insecticides began as vector control strategy in the early 1900’s but the menace of insects is still prevalent. Additionally, the inadequate use of organophosphates and carbama...

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Autores principales:	Priyashi Rao, Dweipayan Goswami, Rakesh M. Rawal
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/c7d684c271e545b1a720c1df797d466c
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spelling	oai:doaj.org-article:c7d684c271e545b1a720c1df797d466c2021-12-02T15:28:52ZRevealing the molecular interplay of curcumin as Culex pipiens Acetylcholine esterase 1 (AChE1) inhibitor10.1038/s41598-021-96963-82045-2322https://doaj.org/article/c7d684c271e545b1a720c1df797d466c2021-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-96963-8https://doaj.org/toc/2045-2322Abstract Emergence of vector borne diseases has continued to take toll on millions of lives since its inception. The use of insecticides began as vector control strategy in the early 1900’s but the menace of insects is still prevalent. Additionally, the inadequate use of organophosphates and carbamates which target acetylcholine esterase (AChE), are known to develop resistance amongst vectors of transmission and are toxic to humans. In this study, extensive computational screening was performed using homology modelling, molecular docking, molecular dynamics (MD) simulation and free energy change calculation, which highlighted curcumin as a lead molecule out of ~ 1700 phytochemicals against Culex pipiens AChE. In vivo larvicidal activity was carried out along with in vivo and in vitro AChE inhibition assay to determine the biochemical efficacy of curcumin. Our study reveals that curcumin induces mortality in Cx. pipiens at an early stage of its life cycle by AChE inhibition. This also underlines the use of curcumin as a coming-age natural product insecticide.Priyashi RaoDweipayan GoswamiRakesh M. RawalNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-18 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Priyashi Rao Dweipayan Goswami Rakesh M. Rawal Revealing the molecular interplay of curcumin as Culex pipiens Acetylcholine esterase 1 (AChE1) inhibitor
description	Abstract Emergence of vector borne diseases has continued to take toll on millions of lives since its inception. The use of insecticides began as vector control strategy in the early 1900’s but the menace of insects is still prevalent. Additionally, the inadequate use of organophosphates and carbamates which target acetylcholine esterase (AChE), are known to develop resistance amongst vectors of transmission and are toxic to humans. In this study, extensive computational screening was performed using homology modelling, molecular docking, molecular dynamics (MD) simulation and free energy change calculation, which highlighted curcumin as a lead molecule out of ~ 1700 phytochemicals against Culex pipiens AChE. In vivo larvicidal activity was carried out along with in vivo and in vitro AChE inhibition assay to determine the biochemical efficacy of curcumin. Our study reveals that curcumin induces mortality in Cx. pipiens at an early stage of its life cycle by AChE inhibition. This also underlines the use of curcumin as a coming-age natural product insecticide.
format	article
author	Priyashi Rao Dweipayan Goswami Rakesh M. Rawal
author_facet	Priyashi Rao Dweipayan Goswami Rakesh M. Rawal
author_sort	Priyashi Rao
title	Revealing the molecular interplay of curcumin as Culex pipiens Acetylcholine esterase 1 (AChE1) inhibitor
title_short	Revealing the molecular interplay of curcumin as Culex pipiens Acetylcholine esterase 1 (AChE1) inhibitor
title_full	Revealing the molecular interplay of curcumin as Culex pipiens Acetylcholine esterase 1 (AChE1) inhibitor
title_fullStr	Revealing the molecular interplay of curcumin as Culex pipiens Acetylcholine esterase 1 (AChE1) inhibitor
title_full_unstemmed	Revealing the molecular interplay of curcumin as Culex pipiens Acetylcholine esterase 1 (AChE1) inhibitor
title_sort	revealing the molecular interplay of curcumin as culex pipiens acetylcholine esterase 1 (ache1) inhibitor
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/c7d684c271e545b1a720c1df797d466c
work_keys_str_mv	AT priyashirao revealingthemolecularinterplayofcurcuminasculexpipiensacetylcholineesterase1ache1inhibitor AT dweipayangoswami revealingthemolecularinterplayofcurcuminasculexpipiensacetylcholineesterase1ache1inhibitor AT rakeshmrawal revealingthemolecularinterplayofcurcuminasculexpipiensacetylcholineesterase1ache1inhibitor
_version_	1718387228852355072

Revealing the molecular interplay of curcumin as Culex pipiens Acetylcholine esterase 1 (AChE1) inhibitor

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