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Synthesis, activity, toxicity, and in silico studies of new antimycobacterial N...
Pais, João P.; Antoniuk, Olha; Pires, David; Delgado, Tiago; Fortuna, Andreia; Costa, Paulo J.; Anes, Elsa; Constantino, LuisTuberculosis (TB) is a disease that plagues the frailest members of society. We have developed a family of N-alkyl nitrobenzamides that exhibit promising antitubercular activities and can be considered a structural simplification of known inhibitors of decaprenylphosphoryl-β-D-ribofuranose 2′-oxidase (DprE1), an essential Mycobacterium tuberculosis (Mtb) enzyme and an emergent antitubercular target. Hereby, we ...
Starch flow behavior alone and under different glidants action using the shear ...
Salústio, Paulo J.; Monteiro, Maria F.; Nunes, Telmo; Sousa e Silva, José P.; Costa, Paulo J.The objective of this work was to analyze the flow behavior of a commonly used filler (pregelatinised starch) and the effect of two of the most used lubricants (talc and colloidal silicon dioxide). The studies were carried out according to the conventional methods (Angle of Repose, Bulk and Tapped densities and from these the Compressibility Index) and shear cell methods (Brookfield Powder Flow Tester apparatus...
A new family of iron(II)-cyclopentadienyl compounds shows strong activity again...
Pilon, Adhan; Brás, Ana Rita; Côrte-Real, Leonor; Avecilla, Fernando; Costa, Paulo J.; Preto, Ana; Garcia, M. Helena; Valente, AndreiaA family of compounds with the general formula [Fe(η<sup>5</sup>-C<sub>5</sub>H<sub>5</sub>)(CO)(PPh<sub>3</sub>)(NCR)]<sup>+</sup> has been synthesized (NCR = benzonitrile (<b>1</b>); 4-hydroxybenzonitrile (<b>2</b>); 4-hydroxymethylbenzonitrile (<b>3</b>); 4-aminobenzonitrile (<b>4</b>); 4-bromobenzonitrile (<b>5</b>); and, 4-chlorocinnamonitrile (<b>6</b>)). All of the compounds were obtained in good yields ...
pH-switchability and second-order nonlinear optical properties of monocyclopent...
Florindo, Pedro R.; Costa, Paulo J.; Piedade, M. F. M.; Robalo, Maria PaulaTetrazole/tetrazolate monocydopentadienyliron(II) and ruthenium(II) compounds of general formulas [(eta(5)-C5H5)M(dppe)(N-4(H)CC6H4NO2)][PF6]/[(eta(5)-C5H5)M(dppe)(N4CC6H4NO2] were investigated for their pH-switching second-order nonlinear optical (SONLO) properties. Compounds [(eta(5)-C5H5)M(dppe)(N4CC6H4NO2) (M = Fe, Ru) and compound [(eta(5)-C5H5)Ru(dppe)(N-4(H)CC6H4NO2)][PF6] were fully characterized by (H-...
Modulating the electron-transfer properties of a mixed-valence system through h...
Zubi, Ahmed; Wragg, Ashley; Turega, Simon; Adams, Harry; Costa, Paulo J.; Felix, Vitor; Thomas, Jim A.Metal directed self-assembly has become a much-studied route towards complex molecular architectures. Although studies on mixed valence, MV, systems accessible through this approach are almost non-existent, the potential applications of such systems are very exciting as MV states provide the basis of a number of molecular-scale devices, including single electron wires and switches. Furthermore, while many novel...
Correction: Modulating the electron-transfer properties of a mixed-valence syst...
Zubi, Ahmed; Wragg, Ashley; Turega, Simon; Adams, Harry; Costa, Paulo J.; Felix, Vitor; Thomas, Jim A.Correction for ‘Modulating the electron-transfer properties of a mixed-valence system through host–guest chemistry’ by Ahmed Zubi et al., Chem. Sci., 2015, 6, 1334–1340.
Interaction of a calix[4]arene derivative with a DOPC bilayer: Biomolecular sim...
Costa, Paulo J.; Marques, Igor; Felix, VitorThe ability of a calix[4]arene derivative (CX-1), bearing four protonated -N-3(+) groups located in the upper rim and aliphatic tails in the lower rim, to interact with a 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) model bilayer and promote transmembrane chloride transport was investigated by molecular dynamics (MD) simulations. Unconstrained MD simulations show that the interaction of CX-1 with DOPC occurs...
Tris-thiourea tripodal-based molecules as chloride transmembrane transporters: ...
Marques, Igor; Colaco, Ana R.; Costa, Paulo J.; Busschaert, Nathalie; Gale, Philip A.; Felix, VitorThe interaction of six tripodal synthetic chloride transmembrane transporters with a POPC bilayer was investigated by means of molecular dynamics simulations using the general Amber force field (GAFF) for the transporters and the LIPID11 force field for phospholipids. These transporters are structurally simple molecules, based on the tris(2-aminoethyl) amine scaffold, containing three thiourea binding units cou...
Towards predictable transmembrane transport: QSAR analysis of anion binding and...
Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.The transport of anions across biological membranes by small molecules is a growing research field due to the potential therapeutic benefits of these compounds. However, little is known about the exact mechanism by which these drug-like molecules work and which molecular features make a good transporter. An extended series of 1-hexyl-3-phenylthioureas were synthesized, fully characterized (NMR, mass spectrometr...
A Catenane Assembled through a Single Charge-Assisted Halogen Bond
Gilday, Lydia C.; Lang, Thomas; Caballero, Antonio; Costa, Paulo J.; Felix, Vitor; Beer, Paul D.Getting connected: The formation of pseudorotaxane assemblies between a designed macrocyclic halogen bonding (XB) acceptor (red in scheme) and a series of XB donor threading components was templated by a single halogen bond. The strength of the XB assembly between the pyridine macrocycle and iodopyridinium thread was utilized in the ring-closing metathesis clipping synthesis of a [2]catenane.