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Viral surface glycoproteins, gp120 and gp41, as potential drug targets against HIV-1: brief overview one quarter of a century past the approval of zidovudine, the first anti-retroviral drug.
The present review will focus on some general considerations about HIV, the main characteristics of gp120, gp41 and their inhibitors, with special emphasis on the advances of computational approaches employed in the development of bioactive compounds against HIV-1 entry process. Expand
Theoretical study of bulk and surface oxygen and aluminum vacancies in α − Al 2 O 3
The formation energy, geometry, and electronic structure of isolated oxygen and aluminum vacancies in bulk and on the (0001) surface of corundumExpand
Universal model for accurate calculation of tracer diffusion coefficients in gas, liquid and supercritical systems.
A new model for accurate calculation of binary diffusivities (D12) of solutes infinitely diluted in gas, liquid and supercritical solvents is presented, based on a Lennard-Jones (LJ) model, and contains two parameters: the molecular diameter of the solvent and a diffusion activation energy. Expand
N-cinnamoylated chloroquine analogues as dual-stage antimalarial leads.
An expanded series of cinnamic acid derivatives displaying remarkably high activities against both blood- and liver-stage malaria parasites are reported, representing a new entry as promising dual-stage antimalarial leads. Expand
"Recycling" classical drugs for malaria.
Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis.
Theoretical models together with efficient computational chemistry algorithms and parallel computer codes offer the opportunity to explore the chemistry of these interesting objects and to understand the effects of parameters such as size, shape and composition allowing one to derive some general trends. Expand
Cinnamic Acid/Chloroquinoline Conjugates as Potent Agents against Chloroquine‐Resistant Plasmodium falciparum
Cinnamic acid derivatives containing a 4-amino-7-chloroquinoline scaffold (blue) and substituted cinnamoyl building blocks (green) linked through an alkylamine chain (red) were found to have potentExpand
Transthyretin provides trophic support via megalin by promoting neurite outgrowth and neuroprotection in cerebral ischemia
The results indicate that TTR might be regarded as a neurotrophic factor, because it stimulates neurite outgrowth under physiological conditions, and promotes neuroprotection in ischemic conditions. Expand
Toward an understanding of the aqueous solubility of amino acids in the presence of salts: a molecular dynamics simulation study.
Ion-specific effects on the aqueous solubilities of biomolecules are relevant in many areas of biochemistry and life sciences. However, a general and well-supported molecular picture of the phenomenaExpand
Molecular dynamics simulation studies of the interactions between ionic liquids and amino acids in aqueous solution.
Simulation results enable to relate the properties of the amino acids, namely their hydrophobicity, to the type and strength of their interactions with ILs in aqueous solutions and provide an explanation for the direction and magnitude of the solubility phenomena observed in [IL + amino acid + water] systems. Expand