Migalastat (Galafold) is a pharmacological chaperone indicated for the long term treatment fabry disease rare genetic disorder in adults. Quantum chemical calculations of energy, geometrical shape and vibrational wavenumbers have been accomplished by usage DFT method. The specific exploration infrared spectra compound underneath look at centered on potential energy distribution (PED). Dipole mo...

In the era of increasing effectiveness treatment methods and drugs used in modern neuro-oncology, targeted delivery diagnostic medicinal substances to tumor is great importance. The aim work study silico optimal rational approaches creation nanocontainers for drug delivery. Here we present results DFT simulation molecular electronic structure, as well possible mechanisms formation water-soluble...

In the Theory of Challenge and Threat States in Athletes (TCTSA) it is proposed that on approach to motivated performance situations an individual can respond in a challenge state or a threat state. Challenge and threat states are marked by contrasting patterns of psychological, emotional, and cardiovascular (CV) responses. A challenge state is proposed to maintain or facilitate performance com...

In this paper, the possible interactions between cisplatin Cl2H6N2Pt as an anticancer drug and gallium nitride (Ga12N12) nanocage have been investigated using DFT/b3lyp/lanl2dz(d,p) level of theory. Three different orientations were used to mimic adsorbed on Ga12N12. To investigate interaction mechanism two components, adsorption energies thermodynamic parameters, electronic properties such orb...

The oxidative dehydrogenation (ODH) of alkanols on oxide catalysts is generally described as involving Habstraction from alkoxy species formed via O−H dissociation. Kinetic and isotopic data cannot discern between such routes and those involving kinetically-relevant H-abstraction from undissociated alkanols. Here, we combine such experiments with theoretical estimates of activation energies and...

This article gives an overview of recently published literature on the factors that govern SN2 reactivity. By comparing reactivity in solution with that in the isolated gas phase, it has become possible to dissect the contribution of the solvent from that of the intrinsic molecular properties. This has proven to be an extremely important and fruitful step forward in obtaining key knowledge not ...

Recently we described the Common REactivity PAttern (COREPA) technique to screen data sets of diverse structures for their ability to serve as ligands for steroid hormone receptors [1]. The approach identi®es and quanti®es similar global and local stereoelectronic characteristics associated with active ligands through a comparison of energeticallyreasonable conformer distributions for selected ...