Biological Profile of Two Gentiana lutea L. Metabolites Using Computational Approaches and In Vitro Tests

Biomolecules

Gabriella Saviano¹  Maria Giovanna Chini¹  Maria Iorizzi¹  Carmen Festa²  Simona De Marino²  Antonio Calignano²  Claudia Finamore²  Roberto Russo²  Carmen Avagliano²  Gianluigi Lauro³  Simona De Vita³  Giuseppe Bifulco³  Agostino Casapullo³ 

[1] Department of Biosciences and Territory, University of Molise, Contrada Fonte Lappone, Pesche, 86090 Isernia, Italy;Department of Pharmacy, University of Naples, Via Domenico Montesano, 49, 80131 Naples, Italy;Department of Pharmacy, University of Salerno, via Giovanni Paolo II, 132, 84084 Fisciano, Italy;

关键词: natural product;    inflammation;    computational chemistry;    inverse virtual screening;    biological profile;    inflammation;   

DOI  :  10.3390/biom11101490

来源: DOAJ

【 摘 要 】

Natural products have been the main source of bioactive molecules for centuries. We tested the biological profile of two metabolites extracted from Gentiana lutea L. by means of computational techniques and in vitro assays. The two molecules (loganic acid and gentiopicroside) were tested in silico using an innovative technique, named Inverse Virtual Screening (IVS), to highlight putative partners among a panel of proteins involved in inflammation and cancer events. A positive binding with cyclooxygenase-2 (COX-2), alpha-1-antichymotrypsin, and alpha-1-acid glycoprotein emerged from the computational experiments and the outcomes from the promising interaction with COX-2 were confirmed by Western blot, highlighting the reliability of IVS in the field of the natural products.

【 授权许可】

Unknown