Olive-Derived Triterpenes Suppress SARS COV-2 Main Protease: A Promising Scaffold for Future Therapeutics

SARS CoV-2 pandemic is still considered a global health disaster, and newly emerged variants keep growing. A number of promising vaccines have been recently developed as a protective measure; however, cost-effective treatments are also of great importance to support this critical situation. Previously, betulinic acid has shown promising antiviral activity against SARS CoV via targeting its main protease. Herein, we investigated the inhibitory potential of this compound together with three other triterpene congeners (i.e., ursolic acid, maslinic acid, and betulin) derived from olive leaves against the viral main protease (M^pro) of the currently widespread SARS CoV-2. Interestingly, betulinic, ursolic, and maslinic acids showed significant inhibitory activity (IC₅₀ = 3.22–14.55 µM), while betulin was far less active (IC₅₀ = 89.67 µM). A comprehensive in-silico analysis (i.e., ensemble docking, molecular dynamic simulation, and binding-free energy calculation) was then performed to describe the binding mode of these compounds with the enzyme catalytic active site and determine the main essential structural features required for their inhibitory activity. Results presented in this communication indicated that this class of compounds could be considered as a promising lead scaffold for developing cost-effective anti-SARS CoV-2 therapeutics.     

Supramolecular assemblies based on organometallic quinonoid linkers: a new class of coordination networks

Self-assembly of coordination frameworks exhibiting original architectures is an active area of research. Generally, such assemblies are constructed from organic spacers and transition metals of different geometrical structures. Herein, we report a novel class of supramolecular coordination assemblies with organometallic linkers based on metalated quinonoid and thioquinonoid complexes that serve as spacers. The organometallic ligands are stable and have the general formula [Cp*M(eta(4)-benzoquinone)] (o- and p-benzoquinone, Cp*=C(5)Me(5), M=Rh, Ir) and [Cp*Ir(eta(4)-thiobenzoquinone)] (o- and p-thiobenzoquinone). These units bind through both oxygen or sulfur atoms to metal ions of different coordination geometry, such as Cu(I), Ag(I), and Pt(II), to generate supramolecular coordination networks, with the metalated quinonoid or thioquinonoid linkers acting as backbones and the metal centers as nodes. This novel family of supramolecular assemblies exhibits short pi-pi and MM interactions. These results illustrate successfully the role of the organometallic linkers to produce an impressive range of novel supramolecular architectures that hold promise for the development of functional materials.     

Disinfection and Mechanistic Insights of Escherichia coli in Water by Bismuth Oxyhalide Photocatalysis

This study demonstrates the potential of a new BiOCl_0.875Br_0.125 photocatalyst to disinfect Escherichia coli in water under simulated solar irradiation. Photocatalytic efficiency was examined for different photocatalyst loadings, solar wavelengths, exposure times, photocatalyst concentration × contact time (Ct) concept and with the use of scavengers. To elucidate the inactivation mechanism, we examined DNA damage, membrane damage, lipid peroxidation and protein release. Both photolysis and photocatalysis were negligible under visible irradiation, but enhanced photocatalytic activity was observed under solar UVA (λ > 320 nm) and UVB (λ > 280 nm), with 1.5 and 3.6 log inactivation, respectively, after 40 min of irradiation. The log inactivation vs Ct curve for E. coli by UVA/BiOCl_0.875Br_0.125 was fairly linear, with Ct = 10 g L^?1 × min, resulting in 2 log inactivation. Photocatalytic treatment led to membrane damage, but without lipid peroxidation. Accordingly, protein was released from the cells after UVA or UVA/BiOCl_0.875Br_0.125 treatment. Photocatalysis also increased endonuclease‐sensitive sites vs photolysis alone, by an unknown mechanism. Finally, E. coli inactivation was not influenced by the addition of tert‐butanol or l ‐histidine, implying that neither hydroxyl radicals nor singlet oxygen reactive species are involved in the inactivation process.     

cis-trans photoisomerization in [Ru(DIP)2(MeOH)2][OTf]2: synthesis, NMR, X-ray structure of the trans-isomer and photophysical properties

The first trans-ruthenium complex trans-[Ru(DIP)2(MeOH)2][OTf]2 (1b, where DIP = 4,7-diphenyl-1,10-phenanthroline) incorporating a pi-extended ligand was prepared via two methods: either photolysis of cis-[Ru(DIP)2(OTf)2] in MeOH-Et(2)O or via crystallization from MeOH-Et(2)O in direct sunlight. The X-ray molecular structure of is reported and confirmed the trans geometry of the title compound. The cis-trans isomerization process was monitored by 1H-NMR and showed that 1b reverts back to cis-[Ru(DIP)2(MeOH)2][OTf]2 (1a) in methanol-d4 after 15 h at 55 degrees C or several days at room temperature. The absorption spectra recorded in MeOH showed a bathochromic shift of the MLCT band of the trans-isomer 1b relative to that of the cis complex 1a. Interestingly at 77 K the emission spectrum of 1b is red shifted compared to the cis analog 1a. A rational explanation in terms of the energy of the excited states in the cis- and trans-isomers is proposed to explain this behavior.     

求线性边值问题数值解的Chebyshevτ—方法

提出了一种求解二维线性边值问题的新的τ＿方法·对该问题进行了理论分析和数值求解·结果表明了本文方法的优点和有效性     

An extension of labeling techniques for finding shortest path trees

Label setting techniques are all based on Dijkstra’s condition of always scanning the node with the minimum label, which guarantees that each node will be scanned exactly once; while this condition is sufficient it is not necessary. In this paper, we discuss less restrictive conditions that allow the scanning of a node that does not have the minimum label, yet still maintaining sufficiency in scanning each node exactly once; various potential shortest path schemes are discussed, based on these conditions. Two approaches, a label setting and a flexible hybrid one are designed and implemented. The performance of the algorithms is assessed both theoretically and computationally. For comparative analysis purposes, three additional shortest path algorithms – the commonly cited in the literature – are coded and tested. The results indicate that the approaches that rely on the less restrictive optimality conditions perform substantially better for a wide range of network topologies.     

A new family of mono- and dicarboxylic ruthenium complexes [Ru(DIP)2(L2)]2+ (DIP = 4,7-diphenyl-1,10-phenanthroline): synthesis, solution behavior, and X-ray molecular structure of trans-[Ru(DIP)2(MeOH)2][OTf]2

A new family of ruthenium complexes of general formula [Ru(DIP)2(L2)]2+, where DIP = 4,7-diphenyl-1,10-phenanthroline, a bidentate ligand with an extended aromatic system, was prepared and fully characterized. When L is a monodentate ligand, the following complexes were obtained: L = CF3SO3(-1) (2), CH3CN (3), and MeOH (4). When L2 is a bidentate ligand, the compounds [Ru(DIP)2(Hcmbpy)][Cl]2 (5) and [Ru(DIP)2(H2dcbpy)][Cl]2 (6) were prepared (Hcmbpy = 4-carboxy-4'-methyl-2,2-bipyridine, H2dcbpy = 4,4'-dicarboxy-2,2'-bipyridine). Complex [Ru(DIP)2(MeOH)2][OTf]2 (4) displayed a trans configuration of the DIP ligands, which is rare for octahedral complexes featuring DIP bidentate ligands. DFT calculations carried out on 4 showed that the cis isomer is more stable by 12.2 kcal/mol relative to the trans species. The solution behaviors of monocarboxylic complex [Ru(DIP)2(Hcmbpy)][Cl]2 (5) and dicarboxylic complex [Ru(DIP)2(H2dcbpy)][Cl]2 (6) were investigated by 1H NMR spectroscopy. VT-NMR, concentration dependence, and reaction with NaOD allowed us to suggest that aggregation of the cationic species in solution, especially for 6, originates mainly from hydrogen bonding interactions.     

Bright‐Dark Rogue Waves

During the last two decades, revealing mechanisms of origin waves with anomalous amplitude (rogue waves) have been in the focus of researchers from different fields ranging from oceanography to laser physics. Mode‐locked lasers, as a test bed system, provide a unique opportunity to collect more data on rogue waves in the form of random pulses (soliton rain) and to clarify the mechanisms of rogue‐wave emergence caused by soliton–soliton and soliton–dispersive wave interactions. Here, for the first time, for an Er‐doped mode‐locked laser, a new type of vector rogue waves is demonstrated experimentally and theoretically, which is driven by desynchronization of the orthogonal linear states of polarization, so leading to output power oscillations in the form of anomalous spikes‐dips (bright‐dark rogue waves). The results can pave the way to unlocking the universal nature of the origin of rogue waves and thus can be of interest to the broad scientific community.