@article {ReyCarrizo2015318, title = {New polycyclic dual inhibitors of the wild type and the V27A mutant M2 channel of the influenza A virus with unexpected binding mode}, journal = {European Journal of Medicinal Chemistry}, volume = {96}, year = {2015}, pages = {318 - 329}, abstract = {Two new polycyclic scaffolds were synthesized and evaluated as anti-influenza A compounds. The 5-azapentacyclo[6.4.0.02,10.03,7.09,11]dodecane derivatives were only active against the wild-type M2 channel in the low-micromolar range. However, some of the 14-azaheptacyclo[8.6.1.02,5.03,11.04,9.06,17.012,16]heptadecane derivatives were dual inhibitors of the wild-type and the V27A mutant M2 channels. The antiviral activity of these molecules was confirmed by cell culture assays. Their binding mode was analysed through molecular dynamics simulations, which showed the existence of distinct binding modes in the wild type M2 channel and its V27A variant.}, keywords = {Molecular dynamics}, issn = {0223-5234}, doi = {http://dx.doi.org/10.1016/j.ejmech.2015.04.030}, url = {http://www.sciencedirect.com/science/article/pii/S0223523415002895}, author = {Matias Rey-Carrizo and Sabrina Gazzarrini and Salom{\'e} Llabr{\'e}s and Marta Frigol{\'e}-Vivas and Jordi Ju{\'a}rez-Jim{\'e}nez and Merc{\`e} Font-Bardia and Lieve Naesens and Anna Moroni and Luque, F Javier and Santiago V{\'a}zquez} }