Ysaias J. Alvarado

Learn More
The concept of atom-based quadratic indices is extended to a series of molecular descriptors (MDs) (both total and local) based on adjacency between edges. The kth edge-adjacency matrix (E ( k )) denotes the matrix of bond-based quadratic indices (non-stochastic) with respect to the canonical basis set. The kth "stochastic" edge-adjacency matrix, ES ( k ),(More)
A new set of nucleotide-based bio-macromolecular descriptors are presented. This novel approach to bio-macromolecular design from a linear algebra point of view is relevant to nucleic acids quantitative structure-activity relationship (QSAR) studies. These bio-macromolecular indices are based on the calculus of bilinear maps on Re(n)[b(mk)(x (m),y(More)
Existing Trichomonas vaginalis therapies are out of reach for most trichomoniasis people in developing countries and, where available, they are limited by their toxicity (mainly in pregnant women) and their cost. New antitrichomonal agents are needed to combat emerging metronidazole-resistant trichomoniasis and reduce the side effects associated with(More)
Predictive quantitative structure-activity relationship (QSAR) models of anabolic and androgenic activities for the testosterone and dihydrotestosterone steroid analogues were obtained by means of multiple linear regression using quantum and physicochemical molecular descriptors (MD) as well as a genetic algorithm for the selection of the best subset of(More)
In this study, the static and dynamic electronic polarizability of benzonitrile is reported. This property was determined using refraction index measurements of neat benzonitrile and CCl4, THF, C6H12 and CH3CN diluted solutions. The real refractive index of pure benzonitrile was obtained by refractometry, FTIR transmission spectroscopy and Kramers-Krönig(More)
Nucleophilic attack of the beta-carbon of an Ir(III)-alkenyl functionality onto the alpha-carbon of a coordinated nitrile- or aldehyde occurs intramoleculary to yield initially iridacyclic structures. Nitriles give rise to isolable complexes that contain delocalized five-membered rings (iridapyrroles, e.g. 3'-8') in a reaction catalyzed by H2O (for some of(More)
The solvent effect on the position of the carbonyl vibrational stretching of acetylferrocene in aprotic media was studied in this work. The solvent-induced shifts in this organometallic compound were interpreted in terms of the alternative reaction field model(SCRF-MO) proposed by Kolling. In contrast to the established trends for carbonyl groups in organic(More)
The preferential solvation of thiophene- and furan-2-carboxaldehyde phenylhydrazone derivatives in DMSO-water and DMSO-n-octanol mixtures has been studied using visible absorption spectroscopy with a previous characterization of the electronic transitions by Time-Dependent Density Functional Theory (TDDFT) and solvatochromic study in several solvents with(More)
In the present study, we introduce novel 3D protein descriptors based on the bilinear algebraic form in the ℝ(n) space on the coulombic matrix. For the calculation of these descriptors, macromolecular vectors belonging to ℝ(n) space, whose components represent certain amino acid side-chain properties, were used as weighting schemes. Generalization(More)
  • 1