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Immunomodulatory Biscembranoids and Assignment of Their Relative and Absolute Configurations: Data Set Modulation in the Density Functional Theory/Nuclear Magnetic Resonance Approach.
Sun, Peng; Cai, Feng-Yuan; Lauro, Gianluigi; Tang, Hua; Su, Li; Wang, Hong-Liang; Li, Huan Huan; Mándi, Attila; Kurtán, Tibor; Riccio, Raffaele; Bifulco, Giuseppe; Zhang, Wen.
Afiliação
  • Sun P; Research Centers for Marine Drugs and Pharmaceutical Analysis, School of Pharmacy , Second Military Medical University , 325 Guo-He Road , Shanghai 200433 , People's Republic of China.
  • Cai FY; Research Centers for Marine Drugs and Pharmaceutical Analysis, School of Pharmacy , Second Military Medical University , 325 Guo-He Road , Shanghai 200433 , People's Republic of China.
  • Lauro G; Department of Pharmacy , University of Salerno , Via Giovanni Paolo II 132 , Fisciano 84084 , Italy.
  • Tang H; Research Centers for Marine Drugs and Pharmaceutical Analysis, School of Pharmacy , Second Military Medical University , 325 Guo-He Road , Shanghai 200433 , People's Republic of China.
  • Su L; Research Centers for Marine Drugs and Pharmaceutical Analysis, School of Pharmacy , Second Military Medical University , 325 Guo-He Road , Shanghai 200433 , People's Republic of China.
  • Wang HL; Research Centers for Marine Drugs and Pharmaceutical Analysis, School of Pharmacy , Second Military Medical University , 325 Guo-He Road , Shanghai 200433 , People's Republic of China.
  • Li HH; Research Centers for Marine Drugs and Pharmaceutical Analysis, School of Pharmacy , Second Military Medical University , 325 Guo-He Road , Shanghai 200433 , People's Republic of China.
  • Mándi A; Department of Organic Chemistry , University of Debrecen , POB 400, H-4002 Debrecen , Hungary.
  • Kurtán T; Department of Organic Chemistry , University of Debrecen , POB 400, H-4002 Debrecen , Hungary.
  • Riccio R; Department of Pharmacy , University of Salerno , Via Giovanni Paolo II 132 , Fisciano 84084 , Italy.
  • Bifulco G; Department of Pharmacy , University of Salerno , Via Giovanni Paolo II 132 , Fisciano 84084 , Italy.
  • Zhang W; Research Centers for Marine Drugs and Pharmaceutical Analysis, School of Pharmacy , Second Military Medical University , 325 Guo-He Road , Shanghai 200433 , People's Republic of China.
J Nat Prod ; 82(5): 1264-1273, 2019 05 24.
Article em En | MEDLINE | ID: mdl-30957492
Five new biscembranoids, bistrochelides A-E (3-7), were isolated together with glaucumolides A (1) and B (2) from the soft coral Sarcophyton trocheliophorum. Their structures and absolute configurations were determined by spectroscopic methods, X-ray crystal diffraction, and DFT/NMR (density functional theory/nuclear magnetic resonance) and TDDFT/ECD (time-dependent density functional theory/electronic circular dichroism) calculations. A new approach is introduced to determine the relative configuration of a stereocenter through the dynamic evaluation of the mean absolute errors (MAEs) between the investigated diastereoisomers, moving from an "extended" to a more diagnostic "restricted" set of atoms. This research leads to the structure revision of glaucumolides A and B. In in vitro immunomodulatory screening, compounds 1 and 4 significantly induced the proliferation of CD3+ T cells, while compounds 1 and 5 significantly increased the CD4+/CD8+ ratio at 3 µM.
Assuntos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Antozoários / Diterpenos / Fatores Imunológicos Tipo de estudo: Prognostic_studies Limite: Animals Idioma: En Ano de publicação: 2019 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Antozoários / Diterpenos / Fatores Imunológicos Tipo de estudo: Prognostic_studies Limite: Animals Idioma: En Ano de publicação: 2019 Tipo de documento: Article