Socio-Demographic, Clinical, and Mortality Differences between HIV-Infected and HIV/HTLV-1 Co-Infected Patients in Peru.

Background And Aims: In Peru, the estimated prevalence of human immunodeficiency virus (HIV) and human T-lymphotropic virus-1 (HTLV-1) co-infection has been reported to be as high as 18%. Despite the endemicity of HTLV-1 in Peru, few studies have assessed the impact of HIV/HTLV-1 co-infection. Our study compared socio-demographic and clinical characteristics, and mortality rates between HIV-infected and HIV/HTLV-1 co-infected patients.

Molecular Design of Interfaces of Model Food Nanoemulsions: A Combined Experimental and Theoretical Approach.

The composition and structure of the interfacial region of emulsions frequently determine its functionality and practical applications. In this work, we have integrated theory and experiments to enable a detailed description of the location and orientation of antioxidants in the interfacial region of olive-oil-in-water nanoemulsions (O/W) loaded with the model gallic acid (GA) antioxidant. For the purpose, we determined the distribution of GA in the intact emulsions by employing the well-developed pseudophase kinetic model, as well as their oxidative stability.

HIV and antiretroviral treatment knowledge gaps and psychosocial burden among persons living with HIV in Lima, Peru.

This study aims to describe knowledge on HIV and antiretroviral (ARV) treatment and psychosocial factors among people living with HIV (PLWH) in Lima, Perú, to explore characteristics associated to this knowledge, and determine its impact on sustained viral suppression. A cross-sectional survey was conducted among 171 PLWH at the largest referral health care center in Lima. The psychosocial factors measured were depression, risk of alcoholism, use of illegal drugs and disclosure.

Clinical situation of Venezuelan migrants living with HIV in a hospital in Lima, Peru.

Due to a huge crisis extensive to health services many Venezuelan people living with HIV (PLWH) had migrated abroad, including Peru where favorable laws were in place until June 2019. We describe the health status and epidemiological trends of PLWH from Venezuela at an HIV program in Lima. We analyzed baseline and follow-up data of all Venezuelan PLWH enrolled in our HIV program from January 2017 to December 2019.

Synthesis of Novel Dinuclear N-Substituted 4-(Dimethylamino)benzaldehyde Thiosemicarbazonates of Rhenium(I): Formation of Four- and/or Five-Membered Chelate Rings, Conformational Analysis, and Reactivity.

The reaction of -[ReX(CHCN)(CO)] (X = Cl, Br) with -phenyl-[4-(dimethylamino)benzaldehyde] thiosemicarbazone () or -4-methoxybenzyl-[4-(dimethylamino)benzaldehyde] thiosemicarbazone () under controlled synthetic conditions gave 4 mononuclear [ReX(HL)(CO)] (X = Cl, Br) and 16 dinuclear [ReL(CO)] compounds. These complexes were obtained as single crystals, and their structures were established by X-ray diffraction. The structural study of these dimers showed the formation of several solvates, the presence of linkage isomerism, and the stabilization of four- and/or five-membered chelate rings.

Stacking and hydrogen bond interactions between adenine and gallic acid.

We have performed DFT and DFT-SAPT calculations on dimers of gallic acid, the model system for plant polyphenols, and the DNA base adenine. These dimers were selected for this study as they exhibit simultaneously hydrogen bonds and stacking interactions and it allows to quantify the relative values of these interactions. We calculate the relationships between the stability of the complexes, the charge transfer between monomers and the properties of the intermolecular bonds including hydrogen bonds and other bonds that do not involve hydrogen atoms.

A QTAIM-based energy partitioning for understanding the physical origin of conformational preferences: application to the Z effect in O=C-X-R and related units.

A quantum theory of atoms in molecules-based energy partitioning was carried out for Z and E conformers of a series of O=C-X-R containing compounds. The results obtained for the simplest compound (formic acid) indicate that the attraction of the electron density within carbonyl oxygen by the nucleus of the acid hydrogen is the most important energy term for Z preference. This conclusion can be extended (mutatis mutandis) to larger carboxylic acids, esters, sulfur derivatives, secondary amides, and carbonyl isocyanates, and even explains the sequence of relative conformational energies in the HCXOH series (X = O, S, Se).

How does aromaticity rule the thermodynamic stability of hydroporphyrins?

Several measures of aromaticity including energetic, magnetic, and electron density criteria are employed to show how aromatic stabilization can explain the stability sequence of hydroporphyrins, ranging from porphin to octahydroporphin, and their preferred hydrogenation paths. The methods employed involve topological resonance energies and their circuit energy effects, bond resonance energies, multicenter delocalization indices, ring current maps, magnetic susceptibilities, and nuclear-independent chemical shifts. To compare the information obtained by the different methods, the results have been put in the same scale by using recently proposed approaches.

Electron density analysis on the protonation of nitriles.

The applicability of the resonance model to explain the evolution of electron density was tested for a set of 15 nitriles whose protonation processes were studied by means of the quantum theory of atoms in molecules (QTAIM). The electron densities were obtained at the B3LYP/6-31++G**//B3LYP/6-31++G** and HF/6-31++G**//HF/6-31++G** levels. QTAIM atomic and bond properties do not follow the trends that should be expected according to the resonance model and our results are more in line with a H(+)-N[triple bond]C-R Lewis structure than with the H-N(+)[triple bond]C-R and H-N[triple bond]C(+)-R ones.

Aromaticity in spin-polarized systems: can rings be simultaneously alpha aromatic and beta antiaromatic?

The partition of the multicenter electron delocalization indices and the nucleus independent chemical shift indices into alpha and beta contributions in open-shell systems has been performed. In general it is shown that a full understanding of aromaticity in these systems cannot be achieved by restricting the calculations to the global properties but by dissecting these properties into alpha and beta terms. The 4n+2- and 4n-aromaticity rules for singlet and triplet annulenes, respectively, reduce to a general aromaticity rule when the alpha and beta terms are studied separately.

Blue-shifting hydrogen bond in the benzene-benzene and benzene-naphthalene complexes.

Ab initio complete optimizations at MP2/6-31++G** level have been performed in the T-shaped geometry of the benzene-benzene and benzene-naphthalene complexes. To check the effect of the basis set superposition error (BSSE), optimizations have been done in the BSSE corrected and BSSE uncorrected potential energy surfaces. The BSSE effect in the calculation of the Hessian has also been evaluated to check its influence in the frequency values.

Theoretical study of the electronic structure of CnS (n=1-6) thiocumulenes.

Linear sulfur-carbon chains C(n)S (n=1-6) of astronomical interest were examined by means of several theoretical methods. The three smallest compounds of the series were chosen to evaluate the performance of several computational models, including Hartree-Fock theory, density functional theory with the Becke's three parameter exchange functional and the correlation functional of Lee, Yang, and Parr (B3LYP), and electron-correlated methods (second-order Moller-Plesset perturbation method (MP2), configuration interaction method including single and double excitations (CISD), and quadratic configuration interaction method including single and double excitations (QCISD) in combination with a large variety of basis sets. The systematic comparison between the experiment and theory indicates that the B3LYP/6-311G** method can be considered suitable for the study of the electronic structures of the C(n)S compounds.