Biological Profile of Two Gentiana lutea L. Metabolites Using Computational Approaches and In Vitro Tests
Copyright policy )Biological Profile of Two Gentiana lutea L. Metabolites Using Computational Approaches and In Vitro Tests
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.
natural product, Iridoid Glucosides, Drug Evaluation, Preclinical, In Vitro Techniques, Molecular Dynamics Simulation, Ligands, Microbiology, Natural product, inverse virtual screening, Article, Cell Line, Mice, cancer, Animals, Iridoids, Gentiana, natural product, inflammation, computational chemistry, inverse virtual screening,biological profile, inflammation; cancer, Computational Biology, Proteins, Natural product; inflammation; computational chemistry; inverse virtual screening; biological profile; inflammation; cancer, computational chemistry, QR1-502, Molecular Docking Simulation, inflammation, Cyclooxygenase 2, biological profile, Doxycycline, Metabolome
natural product, Iridoid Glucosides, Drug Evaluation, Preclinical, In Vitro Techniques, Molecular Dynamics Simulation, Ligands, Microbiology, Natural product, inverse virtual screening, Article, Cell Line, Mice, cancer, Animals, Iridoids, Gentiana, natural product, inflammation, computational chemistry, inverse virtual screening,biological profile, inflammation; cancer, Computational Biology, Proteins, Natural product; inflammation; computational chemistry; inverse virtual screening; biological profile; inflammation; cancer, computational chemistry, QR1-502, Molecular Docking Simulation, inflammation, Cyclooxygenase 2, biological profile, Doxycycline, Metabolome
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