2 documents found, page 1 of 1
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 ...
Tackling solvation and permeability using computational methods
Fortuna, AndreiaNoncovalent interactions are essential for several biological processes, such as solvation and drug absorption. In this context, halogen bonds (XBs) are often overlooked despite their relevance in biological systems. Indeed, halogenation is a common strategy to improve drug pharmacokinetics, with many halogenated compounds in clinical use; however, the anisotropic nature of halogen is often not considered in in...