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Exploring electrostatic patterns of human, murine, equine and canine TLR4/MD-2 receptors.
Lozano-Aponte, Jorge; Scior, Thomas; Ambrosio, Francisco Noé Mendoza; González-Melchor, Minerva; Alexander, Christian.
Afiliação
  • Lozano-Aponte J; Tecnológico de Monterrey, Escuela de Ingeniería y Ciencias, Campus Puebla, Mexico.
  • Scior T; Departamento de Farmacia, Benemérita Universidad Autónoma de Puebla, Mexico.
  • Ambrosio FNM; Instituto de Química Aplicada, Universidad del Papaloapan, Tuxtepec, Oaxaca, Mexico.
  • González-Melchor M; Instituto de Física 'Luis Rivera Terrazas', Benemérita Universidad Autónoma de Puebla, Mexico.
  • Alexander C; Division of Cellular Microbiology, Research Center Borstel- Leibniz Lung Center, Germany.
Innate Immun ; 26(5): 364-380, 2020 07.
Article em En | MEDLINE | ID: mdl-31874581
Electrostatic interactions between phosphate anions and Toll-like receptor 4 / Myeloid differentiation factor-2 (TLR4/MD-2) protein complexes of human, murine, equine and canine species were computed. Such knowledge can provide mechanistic information about recognising LPS-like ligands, since anionic phosphate groups belong to the structural features of LPS with their diphosphorylated diglucosamine backbone. Sequence composition analyses, electrostatic interaction potentials and docked energies as well as molecular dynamics studies evaluated the phosphate interactions within the triangular LPS binding site (wedge). According to electrostatic analyses, human, horse and dog wedges possess phosphate-binding sites with indistinct positive and negative charge distributions, but the murine wedge shows a unique strong negative net charge at the site where antagonists bind in other species (Pan). Docking of a phosphate mono-anion (probe) confirmed its repulsion at this Pan site, but the Pag site of the murine wedge attracted the probe. It is occupied by phosphate groups of agonists in other species (Pag). Molecular dynamics trajectories show a variable degree of random walk across the wedges, that is, not following electrostatic preferences (neither Pag nor Pan). In summary, two opposing electrostatic patterns exist -murine versus human, equine and canine species - all of which reflect the potential dual activity mode of under-acylated ligands such as lipid IVA.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Fosfatos / Receptor 4 Toll-Like / Lipídeos Tipo de estudo: Prognostic_studies Limite: Animals / Humans Idioma: En Revista: Innate Immun Assunto da revista: ALERGIA E IMUNOLOGIA / BACTERIOLOGIA Ano de publicação: 2020 Tipo de documento: Article País de afiliação: México País de publicação: Estados Unidos
Texto completo
Adicionar na Minha BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Fosfatos / Receptor 4 Toll-Like / Lipídeos Tipo de estudo: Prognostic_studies Limite: Animals / Humans Idioma: En Revista: Innate Immun Assunto da revista: ALERGIA E IMUNOLOGIA / BACTERIOLOGIA Ano de publicação: 2020 Tipo de documento: Article País de afiliação: México País de publicação: Estados Unidos