Additional file 1 of Computational determination of toxicity risks associated with a selection of approved drugs having demonstrated activity against COVID-19

Additional file 1: Supplementary Table 1. Toxicity models of acute toxicity in rats, Carcinogenicity toxicity in rat (Rat_TD50) and Carcinogenicity toxicity in mouse (Mouse_TD50(acute toxicity in rats, ra: TOX_RAT < 300), (carcinogenicity in chronic mouse studies, Xm: Mouse_TD50 < 25) and (carcinogenicity in chronic rat studies, Xr: Rat_TD50 < 4) is considered as high risk. Supplementary Table 2. Qualitative assessment of mutagenicity of the pure compound in various strains of S. typhimurium and S. typhimurium. Supplementary Table 3. Probability of metabolism by human uridine 5′-Diphosphate-Glucuronosyltransferases (UGT). We labeled Y if a given chemical structure is a substrate for UGT (1A1, 1A3, 1A6, 1A8, 1A9, 1A10 and 2B15) isozymes and (N) if it is not a substrate for UGT (1A1, 1A3, 1A6, 1A8, 1A9, 1A10 and 2B15) isozymes

Heterogeneous Metal-Free Hydrogenation over Defect-Laden Hexagonal Boron Nitride

Catalytic hydrogenation is an important process used for the production of everything from foods to fuels. Current heterogeneous implementations of this process utilize metals as the active species. Until recently, catalytic heterogeneous hydrogenation over a metal-free solid was unknown; implementation of such a system would eliminate the health, environmental, and economic concerns associated with metal-based catalysts. Here, we report good hydrogenation rates and yields for a metal-free heterogeneous hydrogenation catalyst as well as its unique hydrogenation mechanism. Catalytic hydrogenation of olefins was achieved over defect-laden <i>h-</i>BN (<i>dh</i>-BN) in a reactor designed to maximize the defects in <i>h-</i>BN sheets. Good yields (>90%) and turnover frequencies (6 × 10^–5–4 × 10^–3) were obtained for the hydrogenation of propene, cyclohexene, 1,1-diphenylethene, (<i>E</i>)- and (<i>Z</i>)-1,2-diphenylethene, octadecene, and benzylideneacetophenone. Temperature-programmed desorption of ethene over processed <i>h</i>-BN indicates the formation of a highly defective structure. Solid-state NMR (SSNMR) measurements of <i>dh</i>-BN with high and low propene surface coverages show four different binding modes. The introduction of defects into <i>h-</i>BN creates regions of electronic deficiency and excess. Density functional theory calculations show that both the alkene and hydrogen-bond order are reduced over four specific defects: boron substitution for nitrogen (B_N), vacancies (V_B and V_N), and Stone–Wales defects. SSNMR and binding-energy calculations show that V_N are most likely the catalytically active sites. This work shows that catalytic sites can be introduced into a material previously thought to be catalytically inactive through the production of defects

Heterogeneous Metal-Free Hydrogenation over Defect-Laden Hexagonal Boron Nitride

Catalytic hydrogenation is an important process used for the production of everything from foods to fuels. Current heterogeneous implementations of this process utilize metals as the active species. Until recently, catalytic heterogeneous hydrogenation over a metal-free solid was unknown; implementation of such a system would eliminate the health, environmental, and economic concerns associated with metal-based catalysts. Here, we report good hydrogenation rates and yields for a metal-free heterogeneous hydrogenation catalyst as well as its unique hydrogenation mechanism. Catalytic hydrogenation of olefins was achieved over defect-laden <i>h-</i>BN (<i>dh</i>-BN) in a reactor designed to maximize the defects in <i>h-</i>BN sheets. Good yields (>90%) and turnover frequencies (6 × 10^–5–4 × 10^–3) were obtained for the hydrogenation of propene, cyclohexene, 1,1-diphenylethene, (<i>E</i>)- and (<i>Z</i>)-1,2-diphenylethene, octadecene, and benzylideneacetophenone. Temperature-programmed desorption of ethene over processed <i>h</i>-BN indicates the formation of a highly defective structure. Solid-state NMR (SSNMR) measurements of <i>dh</i>-BN with high and low propene surface coverages show four different binding modes. The introduction of defects into <i>h-</i>BN creates regions of electronic deficiency and excess. Density functional theory calculations show that both the alkene and hydrogen-bond order are reduced over four specific defects: boron substitution for nitrogen (B_N), vacancies (V_B and V_N), and Stone–Wales defects. SSNMR and binding-energy calculations show that V_N are most likely the catalytically active sites. This work shows that catalytic sites can be introduced into a material previously thought to be catalytically inactive through the production of defects

Heterogeneous Metal-Free Hydrogenation over Defect-Laden Hexagonal Boron Nitride

Catalytic hydrogenation is an important process used for the production of everything from foods to fuels. Current heterogeneous implementations of this process utilize metals as the active species. Until recently, catalytic heterogeneous hydrogenation over a metal-free solid was unknown; implementation of such a system would eliminate the health, environmental, and economic concerns associated with metal-based catalysts. Here, we report good hydrogenation rates and yields for a metal-free heterogeneous hydrogenation catalyst as well as its unique hydrogenation mechanism. Catalytic hydrogenation of olefins was achieved over defect-laden <i>h-</i>BN (<i>dh</i>-BN) in a reactor designed to maximize the defects in <i>h-</i>BN sheets. Good yields (>90%) and turnover frequencies (6 × 10^–5–4 × 10^–3) were obtained for the hydrogenation of propene, cyclohexene, 1,1-diphenylethene, (<i>E</i>)- and (<i>Z</i>)-1,2-diphenylethene, octadecene, and benzylideneacetophenone. Temperature-programmed desorption of ethene over processed <i>h</i>-BN indicates the formation of a highly defective structure. Solid-state NMR (SSNMR) measurements of <i>dh</i>-BN with high and low propene surface coverages show four different binding modes. The introduction of defects into <i>h-</i>BN creates regions of electronic deficiency and excess. Density functional theory calculations show that both the alkene and hydrogen-bond order are reduced over four specific defects: boron substitution for nitrogen (B_N), vacancies (V_B and V_N), and Stone–Wales defects. SSNMR and binding-energy calculations show that V_N are most likely the catalytically active sites. This work shows that catalytic sites can be introduced into a material previously thought to be catalytically inactive through the production of defects

A Nanometric Probe of the Local Proton Concentration in Microtubule-Based Biophysical Systems

We show a double-functional fluorescence sensing paradigm that can retrieve nanometric pH information on biological structures. We use this method to measure the extent of protonic condensation around microtubules, which are protein polymers that play many roles crucial to cell function. While microtubules are believed to have a profound impact on the local cytoplasmic pH, this has been hard to show experimentally due to the limitations of conventional sensing techniques. We show that subtle changes in the local electrochemical surroundings cause a double-functional sensor to transform its spectrum, thus allowing a direct measurement of the protonic concentration at the microtubule surface. Microtubules concentrate protons by as much as one unit on the pH scale, indicating a charge storage role within the cell via the localized ionic condensation. These results confirm the bioelectrical significance of microtubules and reveal a sensing concept that can deliver localized biochemical information on intracellular structures