4 documents found, page 1 of 1
DFT, molecular docking, and ADME/Tox screening investigations of market‑availab...
Araújo, Joabe Lima; Sousa, Lucas Aires de; Sousa, Alice O.; Bastos, Ruan Sousa; Santos, Gardênia Taveira; Lage, Mateus R.; Stoyanov, Stanislav R.A series of drugs was investigated to determine structural, electronic and pharmacological properties, as well as the molecular affinity for the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The drugs were submitted to density functional theory calculations to optimize structures and predict binding preferences. The optimized geometries were used in molecular docking simulations...
Modeling, kinetic, and equilibrium characterization of paraquat adsorption onto...
Vinhal, Jonas O.; Lage, Mateus R.; Carneiro, Jose Walkimar M.; Lima, Claudio F.; Cassella, Ricardo J.We studied the adsorption of paraquat onto polyurethane foam (PUF) when it was in a medium containing sodium dodecylsulfate (SDS). The adsorption efficiency was dependent on the concentration of SDS in solution, because the formation of an ion-associate between the cationic paraquat and the dodecylsulfate anion was found to be a fundamental step in the process. A computational study was carried out to identify ...
Natural polyprenylated benzophenone: keto-enol tautomerism from density functio...
Santos, Marcelo H.; Lage, Mateus R.; Morbec, Juliana M.; Carneiro, José Walkimar de M.; Costa, Luciano T.The quantum theory of atoms in molecules (QTAIM) and density functional theory (DFT) calculations were employed to investigate the structure and tautomeric equilibrium of epiclusianone, a polyisoprenylated benzophenone with interesting biological activities. Two different exchange-correlation functionals were employed, namely ωB97x-D and M06-2x, including implicit solvent models (benzene and DMSO). Our results ...
Adsorption of the herbicides diquat and difenzoquat on polyurethane foam: kinet...
Vinhal, Jonas O.; Nege, Kassem K.; Lage, Mateus R.; Carneiro, José Walkimar de M.; Lima, Claudio F.; Cassella, Ricardo J.This work reports a study about the adsorption of the herbicides diquat and difenzoquat from aqueous medium employing polyurethane foam (PUF) as the adsorbent and sodium dodecylsulfate (SDS) as the counter ion. The adsorption efficiency was shown to be dependent on the concentration of SDS in solution, since the formation of an ion-associate between cationic herbicides (diquat and difenzoquat) and anionic dodec...