A refined model on flow and oxygen consumption in the human cornea depending on the oxygen tension at the interface cornea/post lens tear film during contact lens wear.

The study of oxygen consumption rate under" in vivo" human cornea during contact lens wear has been technically a challenge and several attempts have been made in the last 20 years to model the physiology of the human cornea during contact lens wear. Unfortunately, some of these models, based on a constant corneal oxygen consumption rate, produce areas on the cornea where the oxygen tension is negative, which has no physical sense. In order to avoid such inconsistency, different researchers have developed alternative models of oxygen consumption, which predict the likely oxygen metrics available at the interface cornea/post lens tear film by determination of oxygen flux, oxygen consumption, and oxygen tension through the different layers (endothelium, stroma, and epithelium). Although oxygen deficiency produces corneal edema, corneal swelling, hypoxia, acidosis, and other abnormalities, the estimation of the oxygen distribution below the impact of a contact lens wear is interesting to know which lens transmissibility was adequate to maintain the cornea and avoid epithelial and stromal anoxia. The estimation of minimum transmissibility for a lens for extended wear applications will be very useful for both clinicians and manufacturers. The aim of this work is to present a complete discussion based on Monod kinetics model that permits give an estimation of oxygen partial pressure distribution, the profile distribution of corneal flux and oxygen consumption rate, and finally the estimation of the relaxation mechanism of the cornea depending on the oxygen tension at the interface cornea/post lens tear film. Relaxation time in this context can quantify the capability of the corneal tissue to adapt to increasing concentrations of oxygen. It is proposed this parameter as a biological meaningful indicator of the interaction between contact lens polymers and living tissues such as the corneal cellular layer.

Interaction of graphene with antipsychotic drugs: Is there any charge transfer process?

Antipsychotics represent an effective therapy for schizophrenia (a chronic mental disorder). Their benefits are related to the interaction of the drugs with dopamine D2 receptor (D2R). Antipsychotics are classified as agonists or antagonists. One of the working hypotheses is that there is a charge transfer process between the drugs and the receptors, which is different for agonists and antagonists. To have more insight into the nature of the interaction of these molecules and the differences between agonists and antagonists, we analyze the interaction of graphene with three molecules: dopamine, pramipexole (an agonist of dopamine), and risperidone (an antagonist of dopamine). The idea is to use graphene as a simple model to analyze the charge transfer process of these three drugs. Optimized structures, atomic charges, and Density of States results indicate that global charges of dopamine and pramipexole are similar, while for risperidone, it is more than double. Pramipexole is an agonist, and the charge transfer process is similar to that of dopamine. Risperidone is an antagonist, and the charge transfer process is different from dopamine. The charge transfer is more significant with risperidone than with dopamine, and this could be related to the mechanism of action. This is in agreement with the working hypotheses that establish that it is possible to distinguish between agonists and antagonists since they have different capacity to transfer charge.

Corneal relaxation time estimation as a function of tear oxygen tension in human cornea during contact lens wear.

The purpose is to estimate the oxygen diffusion coefficient and the relaxation time of the cornea with respect to the oxygen tension at the cornea-tears interface. Both findings are discussed. From the experimental data provided by Bonanno et al., the oxygen tension measurements in vivo for human cornea-tears-contact lens (CL), the relaxation time of the cornea, and their oxygen diffusion coefficient were obtained by numerical calculation using the Monod-kinetic model. Our results, considering the relaxation time of the cornea, observe a different behavior. At the time less than 8 s, the oxygen diffusivity process is upper-diffusive, and for the relaxation time greater than 8 s, the oxygen diffusivity process is lower-diffusive. Both cases depend on the partial pressure of oxygen at the entrance of the cornea. The oxygen tension distribution in the cornea-tears interface is separated into two different zones: one for conventional hydrogels, which is located between 6 and 75 mmHg, with a relaxation time included between 8 and 19 s, and the other zone for silicone hydrogel CLs, which is located at high oxygen tension, between 95 and 140 mmHg, with a relaxation time in the interval of 1.5-8 s. It is found that in each zone, the diffusion coefficient varies linearly with the oxygen concentration, presenting a discontinuity in the transition of 8 s. This could be interpreted as an aerobic-to-anaerobic transition. We attribute this behavior to the coupling formalism between oxygen diffusion and biochemical reactions to produce adenosine triphosphate. © 2019 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater 108B:14-21, 2020.

Organometallic complexes of carbon nanotori.

New organometallic complexes of carbon nanotori were designed and theoretically described by means of density functional theory. After a systematic structural search, it was found that energetically favorable complexes were formed by the metal atoms Cr and Ni, both located at the center of a nanotorus with diameter around 5 Å and 120 carbon atoms. The nature of the metal-nanotorus interaction shows a partial polar-covalent character, different from those found in other well-known organometallic compounds. Interactions were studied through molecular orbitals and thermodynamic stability. Ten bonds are set up between the metal atom and nanotorus, confirmed by electron density topology analysis, showing ten bond critical points among the metal atoms and the surrounding carbon atoms. The response of the induced electron current caused by a magnetic field perpendicular to the nanotorus was analyzed to explain the electron delocalization and aromaticity of the complexes. Only in the case of the chromium complex, the electron density is fully delocalized on the whole complex. According to a geometry-based index of aromaticity, interaction with the metal atom only changes the aromatic character of the carbon rings slightly. Also, induced currents were used to elucidate the presence of a ferrotoroidal behavior. The isolated nanotorus and its compound with a single Ni atom have well-defined ferrotoroidal behavior because they present broken symmetries and could help to design a topological insulator. Meanwhile, the nanotorus with a Cr atom at the center lacks ferrotoroidal behavior as a consequence of the absence of magnetic vortices. Graphical abstract Organometallic complex of carbon nanotorus with chromium and induced currents on it by applying an external magnetic field.