En el presente trabajo realizamos estudio de reactividad para astragalina y aliina en nivel teoría semiempírico PM7 la fase acuosa empleando parámetros global derivados Teoría los funcionales densidad. Los resultados indican que es mejor electrófilo, mientras una especie menos mutagénica. Se analizó también capacidad estos compuestos acoplarse al proteasa MPro del SARS-COV-2 con intención deter...

Antioxidant capacity is the extent to which a compound can eliminate reactive oxygen species, and in vitro methods for its chemical evaluation have been proposed. Among these methods, radical absorbance (ORAC) assay comes close oxidation reaction living body because it generates species that mimic lipid peroxyl involved peroxidation of biological components react phosphate buffer. In this study...

Ligand field molecular mechanics (LFMM), density functional theory (DFT), and semiempirical PM7 methods are used to study the binding of two Pt(II)-L systems to an N-terminal fragment of the amyloid-β peptide, where L = 2,2-bipyridyl or 1,10-phenanthroline. Molecular dynamics simulations are used to explore the conformational freedom of the peptide using LFMM combined with AMBER molecular mecha...

A new method for predicting the energy contributions to substrate binding and to specificity has been developed. Conventional global optimization methods do not permit the subtle effects responsible for these properties to be modeled with sufficient precision to allow confidence to be placed in the results, but by making simple alterations to the model, the precisions of the various energies in...

This study evaluated the distribution of particulates (PM1, PM 2.5, 4, 7, 10, and TSP) around smallholder gari production facilities in Niger Delta, Nigeria. The were at 3 distances (3.05, 7.62, 15.24 m) from emission source dry season (November, January, March) wet (May, July, September) Bayelsa, Rivers, Abia states. A mini-volume air sampler was used to assess concentration particulates, whil...

Clonazepam (CZ) is an anti-epileptic drug used mainly in status epilepticus (SE). The drug belongs to Class II according to BCS classification with very limited solubility and high permeability and it suffers from extensive first-pass metabolism. The aim of the present study was to develop CZ-loaded polymeric micelles (PM) for direct brain delivery allowing immediate control of SE. PM were prep...

Noncovalent functionalization of graphene by carbohydrates such as β-cyclodextrin (βCD) has the potential to improve graphene dispersibility and its use in biomedical applications. Here we explore the ability of approximate quantum chemical methods to accurately model βCD conformation and its interaction with graphene. We find that DFTB3, SCC-DFTB and PM3CARB-1 methods provide the best agreemen...

How do the characteristics of starspots influence triggering stellar flares? Here we investigate activity two K-type stars, similar in every way from mass to rotation periods and planetary systems. Both stars exhibit about a hundred spots, however, Kepler-411 produced 65 superflares, while Kepler-210 presented none. The spots both were characterized using transit mapping technique, which yields...