5 documents found, page 1 of 1
Unraveling fiscalin derivatives' interactions with P-glycoprotein: a computatio...
Veiga-Matos, Jéssica; dos Santos, Daniel J. V. A.; Sousa, Emília; Morales, Ana; Prieto, Marta; Remião, Fernando; Silva, RenataBackground: P-glycoprotein (P-gp), a crucial efflux transporter located on the apical membrane of vital barrier tissues, plays a critical role in the detoxification of several endobiotics and xenobiotics [1,2]. Notably, fiscalin derivatives exhibit diverse interactions with P-gp, demonstrating inhibitory or activating effects. This interaction leads to a reduction or increase in the transported substrate levels...
Properties and Permeability of Hypericin and Brominated Hypericin in Lipid Memb...
Eriksson, Emma S. E.; dos Santos, Daniel J. V. A.; Guedes, Rita C.; Eriksson, Leif A.The promising photosensitizing properties of hypericin, a substituted phenanthroperylene quinone naturally found in Saint John's wort, has led to the proposal that it can be utilized in photodynamic therapy, Structurally modified derivatives are at the present time being investigated to generate a more effective hypericin photosensitizer. Neither the detailed mechanism behind the powerful action of hypericin, a...
Design, synthesis and structure-activity relationships of (1H-pyridin-4-ylidene...
Rodrigues, Tiago; Guedes, Rita C.; dos Santos, Daniel J. V. A.; Carrasco, Marta; Gut, Jiri; Rosenthal, Philip J.; Moreira, Rui; Lopes, Francisca(1H-Pyridin-4-ylidene)amines containing lipophilic side chains at the imine nitrogen atom were prepared as potential clopidol isosteres in the development of antimalarials. Their antiplasmodial activity was evaluated in vitro against the Plasmodium falciparum W2 (chloroquine-resistant) and FCR3 (atovaquone-resistant) strains. The most active of these derivatives, 4m, had an IC50 of 1 mu M against W2 and 3 mu M ...
Substituent effects on O-H and S-H bond dissociation enthalpies of disubstitute...
dos Santos, Daniel J. V. A.; Newton, Ana S.; Bernardino, Raul; Guedes, Rita C.The O-H and S-H homolytic bond dissociation enthalpies of a set of disubstituted phenols and thiophenols (NH2, OH, CH3, Cl, CF3, and NO2) have been computed by a density functional theory procedure with the 6-311++G(d,p) basis set. A very good agreement between our results and available experimental ones is observed. The effect of substituents on structure, charges and BDEs are investigated and their correlatio...
Theoretical prediction of binding modes and hot sequences for allopsoralen-DNA ...
Mendez, Patricia Saenz; Guedes, Rita C.; dos Santos, Daniel J. V. A.; Eriksson, Leif A.Molecular docking studies of two duplex DNA sequences as target fragments and allopsoralen as ligand were performed. The calculated interaction energies showed that the ligand can be docked into the minor groove as well as become intercalated. However, unlike psoralen, allopsoralen preferred binding mode for non-poly-TA sequences is minor groove binding. Calculated energies for intercalation between different b...