Molecular interaction analysis of the lignans from Piper cubeba in complex with Haemonchus contortus phosphomethyltransferase

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dc.creatorAlexandre Borges
dc.creatorIvan Pires de Oliveira
dc.creatorCaroline Honaiser Lescano
dc.creatorRenato Luís Tame Parreira
dc.creatorRenato Pereira Orenha
dc.creatorRosangela da Silva de Laurentiz
dc.date.accessioned2024-09-25T19:32:50Z
dc.date.accessioned2025-09-08T22:55:13Z
dc.date.available2024-09-25T19:32:50Z
dc.date.issued2023-09
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.description.sponsorshipFAPESP - Fundação de Amparo à Pesquisa do Estado de São Paulo
dc.identifier.doihttps://doi.org/10.1016/j.vetpar.2023.110001
dc.identifier.issn1873-2550
dc.identifier.urihttps://hdl.handle.net/1843/76869
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofVeterinary Parasitology
dc.rightsAcesso Restrito
dc.subjectPimenta
dc.subjectLignanas
dc.subjectHaemonchus contortus
dc.subjectNematoda
dc.titleMolecular interaction analysis of the lignans from Piper cubeba in complex with Haemonchus contortus phosphomethyltransferase
dc.typeArtigo de periódico
local.citation.spage110001
local.citation.volume321
local.description.resumoIn vitro larvicidal assays carried out previously by our research group with cubebin, dihydrocubebin and hinokinin, lignans extracted from the fruits of Piper cubeba, against Haemonchus contortus larvae showed strong action larvicidal these compounds. Hinokinin was the most active (EC50 = 0.34 µg/mL) with strong action on the cuticle of the larvae as observed by scanning electron microscopy of the L3 stage. Therefore, to understand the mechanism of action of these compounds in silico studies were carried out using the enzyme phosphomethyltransferase of Haemonchus contortus that contain PMT-1 and PMT-2 di-domains responsible for phosphocholine synthesis, which is one of the main lipids in nematodes. This pathway is not found in mammals, so this enzyme is an important biological target for the development of new anthelmintics. Results of molecular docking, molecular dynamic and a density functional theory calculations studies with the three lignans show few interactions with PMT-1. However, hinokinin has important interactions with PMT-2, that can deactivate the enzyme and interrupt the phosphocholine synthesis, which is an essential compound for the development and maintenance of the nematode cuticle and its survive. Therefore, the previous results of the in vitro assay allied with in silico results, now realized; suggest that hinokinin may be a possible selective target for the development of new anthelmintics against Haemonchus contortus since the PMT-2 domain is present in this nematode.
local.publisher.countryBrasil
local.publisher.departmentICA - INSTITUTO DE CIÊNCIAS AGRÁRIAS
local.publisher.initialsUFMG
local.url.externahttps://www.sciencedirect.com/science/article/pii/S0304401723001322

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