Identification of influenza PA-Nter endonuclease inhibitors using pharmacophore- and docking-based virtual screening.
Basic Information
ID: ALA4229507
Journal: Bioorg Med Chem
Title: Identification of influenza PA-Nter endonuclease inhibitors using pharmacophore- and docking-based virtual screening.
Authors: Ferro S, Gitto R, Buemi MR, Karamanou S, Stevaert A, Naesens L, De Luca L.
Abstract: Searching for new antiviral agents, we focused our interest on the influenza PA-Nter endonuclease. Therefore, we developed a three-dimensional pharmacophore model which contains the binding features addressed to the metal-chelating active site. The obtained hypothesis has been fruitfully employed to select three "hit compounds" through an in silico screening campaign on our in-house database of small molecules. We studied the binding poses of these hit compounds using molecular docking, and subjected them to an enzymatic assay with recombinant PA-Nter endonuclease. Compound 20 proved the most active inhibitor of the endonucleolytic cleavage reaction, with an IC50 value of 12 μM.
CiteXplore: 30082105
DOI: 10.1016/j.bmc.2018.07.046
Patent ID: ┄