3 research outputs found
Sulfurâarene interactions: the SâŻÏ and SâHâŻÏ interactions in the dimers of benzofuranâŻsulfur dioxide and benzofuranâŻhydrogen sulfide
ProducciĂłn CientĂficaNon-covalent interactions between sulfur centers and aromatic rings play important roles in biological chemistry. We examined here the sulfurâarene interactions between the fused aromatic heterocycle benzofuran and two prototype sulfur divalent triatomics (sulfur dioxide and hydrogen sulfide). The weakly-bound adducts were generated in a supersonic jet expansion and characterized with broadband (chirped-pulsed) time-domain microwave spectroscopy. The rotational spectrum confirmed the detection of a single isomer for both heterodimers, consistent with the computational predictions for the global minima. The benzofuranâŻsulfur dioxide dimer exhibits a stacked structure with sulfur closer to benzofuran, while in benzofuranâŻhydrogen sulfide the two SâH bonds are oriented towards the bicycle. These binding topologies are similar to the corresponding benzene adducts, but offer increased interaction energies. The stabilizing interactions are described as SâŻÏ or SâHâŻÏ, respectively, using a combination of density-functional theory calculations (dispersion corrected B3LYP and B2PLYP), natural bond orbital theory, energy decomposition and electronic density analysis methods. The two heterodimers present a larger dispersion component, but nearly balanced by electrostatic contributions.National Natural Science Foundation of China (No. 22273009)Ministerio de Ciencia e InnovaciĂłn (MCIN-AEI) y FEDER (grant PID2021-125015NB-I00)FEDER - Junta de Castilla y LeĂłn (grants INFRARED IR2021-UVa13 e IR2020-1-UVa02
Higher COVID-19 pneumonia risk associated with anti-IFN-α than with anti-IFN-Ï auto-Abs in children
We found that 19 (10.4%) of 183 unvaccinated children hospitalized for COVID-19 pneumonia had autoantibodies (auto-Abs) neutralizing type I IFNs (IFN-alpha 2 in 10 patients: IFN-alpha 2 only in three, IFN-alpha 2 plus IFN-omega in five, and IFN-alpha 2, IFN-omega plus IFN-beta in two; IFN-omega only in nine patients). Seven children (3.8%) had Abs neutralizing at least 10 ng/ml of one IFN, whereas the other 12 (6.6%) had Abs neutralizing only 100 pg/ml. The auto-Abs neutralized both unglycosylated and glycosylated IFNs. We also detected auto-Abs neutralizing 100 pg/ml IFN-alpha 2 in 4 of 2,267 uninfected children (0.2%) and auto-Abs neutralizing IFN-omega in 45 children (2%). The odds ratios (ORs) for life-threatening COVID-19 pneumonia were, therefore, higher for auto-Abs neutralizing IFN-alpha 2 only (OR [95% CI] = 67.6 [5.7-9,196.6]) than for auto-Abs neutralizing IFN-. only (OR [95% CI] = 2.6 [1.2-5.3]). ORs were also higher for auto-Abs neutralizing high concentrations (OR [95% CI] = 12.9 [4.6-35.9]) than for those neutralizing low concentrations (OR [95% CI] = 5.5 [3.1-9.6]) of IFN-omega and/or IFN-alpha 2