Higher Binding Energy Research Articles

Revealing the key antioxidant compounds and potential action mechanisms of Chinese Cabernet Sauvignon red wines by integrating UHPLC-QTOF-MS-based untargeted metabolomics, network pharmacology and molecular docking approaches

In recent years, red wine drinking has become more popular in China owing to its antioxidant effects. However, the key antioxidant compounds and their action mechanisms of Chinese red wines are still unclear. Herein, the antioxidant activities and chemical compositions of 45 Chinese Cabernet Sauvignon red wine samples were determined using chemical antioxidant assays and an UHPLC-QTOF-MS-based untargeted metabolomics method. The key antioxidant compounds in red wines and potential action mechanisms were revealed by integrating network pharmacology and molecular docking approaches. Results showed that there are 8 key antioxidant compounds in the red wine samples. These compounds are involved in several metabolic pathways in the body, particularly PI3K/AKT. What's more, they bind to the core antioxidant targets through hydrogen bonding and hydrophobic interaction. Among them, myricetin, laricitrin, 2,3,8-tri-O-methylellagic acid and AKT1 have the highest binding energies. This study could provide the theoretical basis for further investigation of physiological activities and functions of Chinese red wines.

Ligand‐Pinning Induced Size Modulation of CsPbI3 Perovskite Quantum Dots for Red Light‐Emitting Diodes

AbstractPerovskite quantum dots (PQDs) show high potential for new‐generation light‐emitting diodes (LEDs) due to their outstanding optoelectronic properties. Even though the red PQD‐LEDs can be realized through mixing halide in the PQDs to tune their spectroscopies, the PQDs may suffer from phase separation under a high electric field, predominantly affecting LED applications. Herein, a ligand‐pinning‐assisted approach is reported to tune the spectroscopies of CsPbI3 PQDs, in which vinyl phosphonic acid (VPA) is applied as function ligands to regulate the nucleation and growth of PQDs during the synthesis. Systematically experimental studies and theoretical calculations are conducted to comprehensively understand the functions of the VPA ligands during the PQD synthesis, which reveals that the VPA ligands with high binding energy with Pb2+ cations could firmly anchor on the surface matrix of PQDs without desorption, regulating the growth of PQDs and thus resulting in tunable spectroscopies being realized. Meanwhile, VPA could also renovate the defective surface matrix of PQDs, substantially diminishing trap‐induced nonradiative recombination. Consequently, red PQD‐LEDs deliver a high external quantum efficiency of 22.83%, which is significantly improved compared with the control devices. This work provides a new avenue to tune the spectroscopies of PQDs toward high‐performing LEDs.

Organic-Inorganic Rubrene/WS2 Heterostructure for Broadband Detection and Polarization Imaging.

Organic single crystals exhibit improved carrier mobility, longer exciton diffusion length, anisotropic charge transport, and unique linear dichroism, while its high exciton binding energy seriously limits the free-carrier generation and photoelectric conversion efficiency. Layered van der Waals heterostructures, which integrate organic crystals with high mobility two-dimensional (2D) inorganic semiconductors, are promising for promoting exciton dissociation and boosting sensitivity by utilizing the interfacial potential and photogating effect. In this work, organic single-crystal rubrene is integrated with a few-layer WS2 to design the high-performance photodetector. The device exhibits an excellent responsivity of 1000 A W-1, and a fast speed of 180 μs, which is far superior to the individual WS2 device. Equally importantly, this device provides excellent polarization detection performance by virtue of the anisotropic properties of rubrene, and the dichroic ratios are 1.56, 1.5, and 1.7 for 375, 405, and 658 nm irradiation, respectively. Finally, several high-resolution single-pixel broadband polarization imaging was demonstrated. Our work shows that organic-inorganic heterostructure is an essential candidate for improving optoelectronics performance and has potential for polarization imaging.

Quantized Microcavity Polariton Lasing Based on InGaN Localized Excitons.

Exciton-polaritons, which are bosonic quasiparticles with an extremely low mass, play a key role in understanding macroscopic quantum effects related to Bose-Einstein condensation (BEC) in solid-state systems. The study of trapped polaritons in a potential well provides an ideal platform for manipulating polariton condensates, enabling polariton lasing with specific formation in k-space. Here, we realize quantized microcavity polariton lasing in simple harmonic oscillator (SHO) states based on spatial localized excitons in InGaN/GaN quantum wells (QWs). Benefiting from the high exciton binding energy (90 meV) and large oscillator strength of the localized exciton, room-temperature (RT) polaritons with large Rabi splitting (61 meV) are obtained in a strongly coupled microcavity. The manipulation of polariton condensates is performed through a parabolic potential well created by optical pump control. Under the confinement situation, trapped polaritons are controlled to be distributed in the selected quantized energy sublevels of the SHO state. The maximum energy spacing of 11.3 meV is observed in the SHO sublevels, indicating the robust polariton trapping of the parabolic potential well. Coherent quantized polariton lasing is achieved in the ground state of the SHO state and the coherence property of the lasing is analyzed through the measurements of spatial interference patterns and g(2)(τ). Our results offer a feasible route to explore the manipulation of macroscopic quantum coherent states and to fabricate novel polariton devices towards room-temperature operations.

Synthesis and study of the impact of calcination duration on the properties of Al4(ZnO)96 nanoparticles

Aluminium doped zinc oxide (Al4(ZnO)96) nanoparticles were synthesized using new sogel method at 40 °C, with zinc acetate dihydrate (Zn(CH3COO)2·2 H2O) and aluminium nitrate nonahydrate (Al(NO3)3·9 H2O) as precursors. The samples underwent analysis using various structural and optical techniques to investigate the effect of calcination duration on the properties. Prolonged calcination durations led to a significant reduction of oxygen at the grain boundaries, influencing particle size and crystallization. According to TEM-histogram analysis, the most probable size for 28.5 % of nanoparticles fell within the range of 15–20 nm, which aligns closely with the estimated particle size determined by XRD analysis. The material displayed a significant direct bandgap of approximately 3.283 eV, which increased with the duration of calcination. The band gap was affected by changes in phase, strain, and particle size, attributed to the presence of defect states and a substantial concentration of localized states. Additionally, the material exhibited excellent chemical stability and a significantly high binding energy. Moreover, the optical bandgap widened as the width of the Urbach tails in the localized states decreased with an increase in the duration of calcination.

Molecular docking aided machine learning for the identification of potential VEGFR inhibitors against renal cell carcinoma.

Renal cell carcinoma is a highly vascular tumor associated with vascular endothelial growth factor (VEGF) expression. The Vascular Endothelial Growth Factor -2 (VEGF-2) and its receptor was identified as a potential anti-cancer target, and it plays a crucial role in physiology as well as pathology. Inhibition of angiogenesis via blocking the signaling pathway is considered an attractive target. In the present study, 150 FDA-approved drugs have been screened using the concept of drug repurposing against VEGFR-2 by employing the molecular docking, molecular dynamics, grouping data with Machine Learning algorithms, and density functional theory (DFT) approaches. The identified compounds such as Pazopanib, Atogepant, Drosperinone, Revefenacin and Zanubrutinib shown the binding energy - 7.0 to - 9.5kcal/mol against VEGF receptor in the molecular docking studies and have been observed as stable in the molecular dynamic simulations performed for the period of 500ns. The MM/GBSA analysis shows that the value ranging from -44.816 to -82.582kcal/mol. Harnessing the machine learning approaches revealed that clustering with K = 10 exhibits the relevance through high binding energy and satisfactory logP values, setting them apart from compounds in distinct clusters. Therefore, the identified compounds are found to be potential to inhibit the VEGFR-2 and the present study will be a benchmark to validate the compounds experimentally.

Adsorption in Pyrene-Based Metal-Organic Frameworks: The Role of Pore Structure and Topology.

Pore topology and chemistry play crucial roles in the adsorption characteristics of metal-organic frameworks (MOFs). To deepen our understanding of the interactions between MOFs and CO2 during this process, we systematically investigate the adsorption properties of a group of pyrene-based MOFs. These MOFs feature Zn(II) as the metal ion and employ a pyrene-based ligand, specifically 1,3,6,8-tetrakis(p-benzoic acid)pyrene (TBAPy). Including different additional ligands leads to frameworks with distinctive structural and chemical features. By comparing these structures, we could isolate the role that pore size, the presence of open-metal sites (OMS), metal-oxygen bridges, and framework charges play in the CO2 adsorption of these MOFs. Frameworks with constricted pore structures display a phenomenon known as the confinement effect, fostering stronger MOF-CO2 interactions and higher uptakes at low pressures. In contrast, entropic effects dominate at elevated pressures, and the MOF's pore volume becomes the driving factor. Through analysis of the CO2 uptakes of the benchmark materials ─some with narrower pores and others with larger pore volumes─it becomes evident that structures with narrower pores and high binding energies excel at low pressures. In contrast, those with larger volumes perform better at elevated pressures. Moreover, this research highlights that open-metal sites and inherent charges within the frameworks of ionic MOFs stand out as CO2-philic characteristics.

Metal-decorated M-graphene for high hydrogen storage capability and reversible hydrogen release

With the increasing demand for green energy, the design of effective hydrogen storage materials is becoming particularly important. In this work, the hydrogen storage performances of the metal atoms (Li, Ca, and Sc) decorated two–dimensional (2D) M-graphenes were investigated with density functional theory (DFT) calculations. The metal atoms can be substantially anchored on the M-graphene surface in single–atom formation revealed by the high binding energy, which is ascribed to the remarkable charge transfers between metal atom and M-graphene. Each metal atom can capture six H2 molecules at most in single–atom decorated M-graphene. The H2 adsorption energies are in the range from −0.139 to −0.375 eV, following an order of Sc@M-graphene > Ca@M-graphene > Li@M-graphene. The affinity ability of metal–decorated M-graphene for hydrogen can be enhanced by adding an external electric field. The multi–metal atoms decorated M-graphenes, Li4C16(H2)8, Ca4C16(H2)12, and Sc4C16(H2)12 complexes show high gravimetric densities (6.06 ∼ 6.78 wt%) and a favorable binding energy window (−0.167 to −0.418 eV), meeting the department of energy (DOE)’s criteria. The thermodynamic properties were in detail studied by considering temperature and pressure effects. AIMD simulations at different temperatures indicate that the efficient release of hydrogen can occur at room temperature. Our results show that the M-graphenes with Li, Ca, and Sc decorated have high hydrogen storage capacity and reversible hydrogen release performance. This work may be useful for designing novel 2D carbon–based materials for hydrogen storage.

Cucurbitacins mitigate vascular neointimal hyperplasia by suppressing cyclin A2 expression and inhibiting VSMC proliferation.

Restenosis frequently occurs after percutaneous angioplasty in patients with vascular occlusion and seriously threatens their health. Substantial evidence has revealed that preventing vascular smooth muscle cell proliferation using a drug-eluting stent is an effective approach to improve restenosis. Cucurbitacins have been demonstrated to exert an anti-proliferation effect in various tumors and a hypotensive effect. This study aims to investigate the role of cucurbitacins extracted from Cucumis melo L. (CuECs) and cucurbitacin B (CuB) on restenosis. C57BL/6 mice were subjected to left carotid artery ligation and subcutaneously injected with CuECs or CuB for 4 weeks. Hematoxylin-Eosin, immunofluorescence and immunohistochemistry staining were used to evaluate the effect of CuECs and CuB on neointimal hyperplasia. Western blot, real-time PCR, flow cytometry analysis, EdU staining and cellular immunofluorescence assay were employed to measure the effects of CuECs and CuB on cell proliferation and the cell cycle invitro. The potential interactions of CuECs with cyclin A2 were performed by molecular docking. The results demonstrated that both CuECs and CuB exhibited significant inhibitory effects on neointimal hyperplasia and proliferation of vascular smooth muscle cells. Furthermore, CuECs and CuB mediated cell cycle arrest at the S phase. Autodocking analysis demonstrated that CuB, CuD, CuE and CuI had high binding energy for cyclin A2. Our study also showed that CuECs and CuB dramatically inhibited FBS-induced cyclin A2 expression. Moreover, the expression of cyclin A2 in CuEC- and CuB-treated neointima was downregulated. CuECs, especially CuB, exert an anti-proliferation effect in VSMCs and may be potential drugs to prevent restenosis.

Identification of potential PIM-2 inhibitors via ligand-based generative models, molecular docking and molecular dynamics simulations.

Proviral Integrations of Moloney-2 (PIM-2) kinase is a promising target for various cancers and other diseases, and its inhibitors hold potential for treating related diseases. However, there is currently no clinically available PIM-2 inhibitor. In this study, we constructed a generative model for de novo PIM-2 inhibitor design based on artificial intelligence, performed molecular docking and molecular dynamics (MD) simulations to develop an efficient PIM-2 inhibitor generative model and discover potential PIM-2 inhibitors. First, we designed a generative model based on a Bi-directional Long Short-Term Memory (BiLSTM) framework combined with a transfer learning strategy and generated a new PIM-2 small molecule library using existing active drug databases. The generated compound library was then virtually screened by molecular docking and scaffold similarity comparison, identifying 10 initial hit compounds with better performance. Next, using the inhibitor in the crystal structure as a positive control, we performed two rounds of MD simulations, with lengths of 100ns and 500ns, respectively, to study the dynamic stability of the protein-ligand systems of the 10 compounds with PIM-2. Analyzed the interactions with key hinge region residues, binding free energies, and changes in the ATP pocket size. The generative model demonstrates good molecular generation capability and can generate efficient novel molecules with similar physicochemical properties as active PIM-2 drugs. Among the 10 initially selected hit compounds, 5 compounds C3 (-29.69kcal/mol), C4 (-33.31kcal/mol), C5 (-28.59kcal/mol), C8 (-34.68kcal/mol), and C9 (-25.88kcal/mol) have higher binding energies with PIM-2 than the positive drug 3YR (-26.18kcal/mol). The MD simulation results are consistent with the docking analysis, these compounds have lower and more stable RMSD values for the complex systems with the reported positive drug 3YR and PIM-2 complex system. They can form long-term stable interactions with active site and the hinge region of PIM-2, which suggests these compounds are likely to have potent inhibitory effects on PIM-2. This study provides an efficient generative model for PIM-2 inhibitor research and discovers 5 potential novel PIM-2 inhibitors.

Step-by-step design of new phenyl-1,2,3-triazole derivatives with improved anti-corrosive properties: A combined DFT and MD simulation study

In this study, 35 new inhibitors were designed theoretically through the step-by-step strategy based on a new organic non-planar inhibitor 1-benzyl-4-phenyl-1H-1,2,3-triazole (BPT). The first step is to replace one parent phenyl group by six other groups (–Cl, –Br, –OH, –NH2, –OCH3, –thiazole) with heteroatoms, trying to add the adsorption sites and reduce the energy gap. The second step is to use two bridge groups (–S–, –NH–) to displace the original bridge group (–CH2), or to delete the bridge group directly, tending to further add the adsorption sites, reduce the energy gap and change BPT to planar molecules. The final step is to use the combination of oxa and carbonylation substitution strategy on the six compounds with lowest energy gap obtained from the previous two step modifications, in order to further add the adsorption sites, reduce the energy gap and change BPT to planar molecules. Based on the quantum chemical calculations, it is found that main key parameters to anti-corrosive properties like the softness, electron affinity and energy gap were improved greatly compared to BPT. Three new planar molecules (E5, E6 and E6) which have high chemical reactivity, high binding energy with metals, and low energy gap were found successfully, which may be attractive potential inhibitors used as the corrosion inhibition to Fe-related alloy. The corrosion inhibition mechanism of E5 to E7 is different to that of BPT, in which the whole structure will make contributions to the interaction with metals to increase the binding energy and the corrosion inhibition efficiency. This work may provide a unique view for the design and development of new advanced inhibitor.

Phytochemical analysis of Robinia pseudoacacia flowers and leaf: quantitative analysis of natural compounds and molecular docking application

Phenolic compounds are widely found and well-known secondary metabolites in plants. Identification, and quantification of phenolic compounds, and determination of their biological activities reveal the unknown secrets of plants. Robinia pseudoacacia (RP) is known as the white-flowered false acacia and is distributed in Northern Anatolia in Turkey. Spectrophotometric and chromatographic techniques are used to identify the presence and amount of phenolics. In this study, RP flowers and leaves were extracted with methanol and analyzed by LC-MS/MS to determine their phytochemical content. Salicylic acid and syringic acid were found as major products in leaves and flowers. RP extracts have been reported to have antibacterial activity and BChE inhibitory properties. Therefore, the BChE and DD peptidase enzyme inhibitory properties of the main components salicylic acid and syringic acid were investigated by molecule docking (MolDock). According to MolDock results, syringic acid interacted with BChE and DD peptidase and was calculated as a MolDock score of -79.38, and -71.25, with binding energies -5.90, and -5.40 kcal/mol respectively. Salicylic acid interacted with BChE and DD peptidase and was calculated as a MolDock score of -63.54, and -66.18, with binding energies of -6.10, and -5.70 kcal/mol respectively. As a result, salicylic acid had higher binding energy in its interactions with BChE and DD peptidase enzymes. In theory, salicylic acid can be used as a good BChE and DD peptidase inhibitor.

Degradation of MoOx Thin‐Films Properties in Excessive Oxygen Environments and Its Influence on Dopant‐Free Silicon Solar Cells

Transition metal oxides such as molybdenum oxide (MoOx) demonstrate significant potential as efficient hole‐selective passivating contacts in silicon heterojunction solar cells. Achieving efficient hole collection necessitates precise control over the optical and electrical properties of MoOx films. In this study, the effects of oxygen flow rate () on the growth, optical properties, and electrical properties of thermally evaporated MoOx films are investigated. In the Kelvin probe force microscopy results, it is indicated that MoOx thin‐film deposition followed an island‐to‐layer growth model. X‐ray photoelectron spectroscopy shows that MoOx films exhibit stoichiometric composition with fully oxidized Mo6+ ions, without additional oxygen. Notably, the O 1s orbital peak shifts toward higher binding energy with increased , indicating defect introduction. Consequently, the work function of MoOx films decreases from 5.93 to 5.51 eV as increases from 0 to 8 sccm. The maximum optical bandgap of the MoOx films exceeds 3.60 eV. As a proof of concept, 's impact on MoOx as a front buffer layer for dopant‐free silicon solar cells is analyzed. An efficiency of 20.8% was achieved for dopant‐free silicon solar cells after optimized MoOx film deposition, with an open‐circuit voltage of 713.7 mV, short‐circuit current density of 39.1 mA cm−2, and fill factor of 74.6%.

In Silico Studies of a Novel Scaffold of Acetylsalicylic Acid Derivatives Against EGFR by Molecular Docking and Molecular Dynamics Simulations

In this study, a molecular docking study was performed to propose the acetylsalicylic acid derivative 2-[(4-Acetylphenyl)carbamoyl]phenyl acetate (AMPBS) as a potential cancer candidate targeting the Epidermal Growth Factor Receptor (EGFR). The native ligand erlotinib was used as a control compound. The calculated docking score of -7.4 kcal/mol compared to the native ligand erlotinib of -7.0 kcal/mol of AMPBS compound revealed a promising anticancer activity. The stability of the complex was interpreted by careful analysis of the root mean square deviation (RMSD), root mean square fluctuations (RMSF) and mean hydrogen bond number (Hb) plots obtained from the MD trajectories. The ADMET properties of AMPBS were evaluated using relevant online tools. Drug-likeness studies showed that AMPBS is suitable for use in living organisms. It was predicted that AMPBS in the active pocket could be a promising inhibitor due to its high binding energy, interaction mechanism and retention in the active pocket.

Micrometer-sized 3D porous structure decorated with uniform InSb alloy layer towards dendrite-free Li metal electrode

Li metal electrode is expected to be one promising anode to construct high energy density batteries because of its high theoretical specific capacity and the lowest electrode potential. However, uncontrollable dendrite growth and large volume changes cause batteries failure and safety risks. Here, an InSb alloy modified three-dimensional porous Cu (3D Cu@InSb) is constructed by electroless plating coupled with electroplating to stabilize the Li metal electrode. The suitable 3D porous structure with pore size of several micrometers can provide uniform current distribution, rapid ionic transferring channels, and effectively accommodate volumetric changes and release stress as well, avoiding the limited modifying effect using too large pores and poor ionic transport kinetics using too small pores. Moreover, the InSb alloy modified layer with high binding energy to Li+ reduces the nucleation overpotential and enhances the Li plating/stripping reversibility. Under the synergistic effects of InSb alloy modified layer and suitable 3D porous structure, Li metal is uniformly plated/stripped in pores with almost thorough flat surface even under a high area capacity of 4 mAh cm−2. The full battery assembled using LiFePO4 (LFP) cathode demonstrates a long life of 600 cycles at 2 C with a capacity retention of 86 %.

Polarization dependent exciton-plasmon coupling in PEA2PbI4/Al and its application to perovskite solar cell

This paper reports the strong coupling between Al nanostructure and two-dimensional (2D) layered perovskite PEA2PbI4 (PEPI) films. The high exciton binding energy of 118 meV and long carrier lifetime of 216 ps are characterized from the 2D PEA2PbI4 film, which indicates that the excitons in perovskite are robust and can couple to metal plasmons. The ordinary and extraordinary optical dispersions are revealed from the anisotropic 2D perovskite. The transmission spectra of PEA2PbI4/Al nanoparticle arrays are simulated under different polarization excitations, and the typical anti-crossing behaviors originating from exciton-plasmon strong coupling are demonstrated. We found that compared with transverse magnetic (TM) polarization, transverse electric (TE) polarization excitation is more conducive to the realization of exciton-plasmon coupling with a larger Rabi splitting. Furthermore, the PEA2PbI4/Al nanoparticle arrays are proposed, which present polarization-dependent local electrical field enhancement due to the exciton-local surface plasmon polariton coupling. Additionally, it is noticed that the proposed plasmonic structure increases the photo-generation rate inside the active material with improved current density. Therefore, the 2D proposed plasmonic design increases the power conversion efficiency (PCE) with an enhancement of 3.3% and 1.3% relative to the planar structures for TE and TM polarizations, respectively. This study provides a deeper understanding of polarized exciton-plasmon coupling properties, promoting the development of the field of plasmon and providing guidance for the design and preparation of efficient optoelectronic devices.

Easy-to-Lay Poly-N Heterocyclic Additives Enable Long-Term Stabilization of Zinc-Ion Capacitor Anodes under Deep Plating/Stripping.

Addition of organic compounds containing O/N heteroatoms to aqueous electrolytes such as ZnSO4 (ZS) solutions is one of the effective strategies to inhibit Zn anode dendrites and side reactions. However, addressing the stability of Zn plating/stripping at high current densities and areal capacities by this method is still a challenge, especially in capacitors known for high power and long life. Herein, an organic heterocyclic compound of 1, 4, 7, 10-tetraazacyclododecane (TC) containing four symmetrically distributed N atoms is employed as ZS additive, expanding the life of Zn anodes from ≈30h to 1000 and 240h at deep plating/stripping conditions of 10 and 20mAcm-2/mAhcm-2, respectively; the cumulative capacity is as high as 5.0Ahcm-2 with 99% Coulombic efficiency, far exceeding reported additives. TC with higher binding energies than H2O for Zn species tends to adsorb to Zn (002) in a lying manner and participate in the solvation shell of Zn2+, thus avoiding Zn dendrites and side-reaction damage, especially at high current densities. The TC-endowed Zn anode's stability under such extreme conditions is verified in Zn-ion capacitors (i.e., >94.6% capacity retention after 28000 cycles), providing new insights into the development of high-power Zn-based energy storage devices.

Li‐decorated black phosphorene: A promising platform for gas molecule adsorption

AbstractUsing density functional theory, we investigated the adsorption of different gases, including CO, CO2, H2S, NO2, and SO2, on decorated phosphorene with various alkali metals such as Li, Na, K, Rb, and Cs. Gas molecules are physisorbed on phosphorene and, according to calculations, alkali metal decoration significantly improves the adsorption of gas molecules by phosphorene due to the reinforcement of interface interactions. Based on the stability criterion (ΔEads), the preference for choosing the best decorated phosphorene system for adsorbing different gases can be arranged as follows: Li > Na > K > Rb > Cs. Li‐phosphorene is the most stable decorated system, and due to its higher binding energy in complexation with CO, CO2, H2S, NO2, and SO2, Li‐decorated phosphorene shows greater potential in absorbing these gases. Donor‐acceptor interactions analysis has confirmed that the origin of stability can be attributed to molecular orbital interactions between these metals and the phosphorene surface (201.69 kcal mol‐1). Based on the calculated adsorption energies, Li‐decoration on black phosphorene has the most significant adsorption value for CO (−2.48 eV). Finally, Li has been suggested as the most suitable phosphorene decorator for enhanced gas molecule adsorption or detection.

The Malaria Box molecules: a source for targeting the RBD and NTD cryptic pocket of the spike glycoprotein in SARS-CoV-2.

SARS-CoV-2, responsible for COVID-19, has led to over 500 million infections and more than 6 million deaths globally. There have been limited effective treatments available. The study aims to find a drug that can prevent the virus from entering host cells by targeting specific sites on the virus's spike protein. We examined 13,397 compounds from the Malaria Box library against two specific sites on the spike protein: the receptor-binding domain (RBD) and a predicted cryptic pocket. Using virtual screening, molecular docking, molecular dynamics, and MMPBSA techniques, they evaluated the stability of two compounds. TCMDC-124223 showed high stability and binding energy in the RBD, while TCMDC-133766 had better binding energy in the cryptic pocket. The study also identified that the interacting residues are conserved, which is crucial for addressing various virus variants. The findings provide insights into the potential of small molecules as drugs against the spike protein.

Engineering photoelectric conversion efficiency in two-dimensional ferroelectric C2PbI2Cl2/Sc2CO2 heterostructures

Properties of ferroelectric semiconductors have garnered significant research interest, particularly due to their non-volatile memory. Meanwhile, studies on the characteristics of two-dimensional (2D) ferroelectrics have appeared as a crucial topic in solar cells, i.e., bulk photovoltaic effects. In this work, we propose two heterostructures: Cs2PbI2Cl2/Sc2CO2-UP (CSUP) and Cs2PbI2Cl2/Sc2CO2-DOWN (CSDN) for solar cells, to examine their photoelectric properties by using first-principles. Our findings indicate that such two heterostructures may have both high exciton binding energies and strong optical absorption coefficients in the ultraviolet region, with the CSDN showing exceptional carrier mobility as well. Moreover, we explore their characteristics by means of modulations of electric fields and stresses. The results reveal that the transition of band alignment in the CSUP can be engineered from type-II to type-I under the control of the electric fields, which may significantly increase the power conversion efficiency in actual solar cells. Moreover, both may have good potential in the application of logic devices. All these outputs may imply that, by means of fine modulations on photoelectric properties, the Cs2PbI2Cl2/Sc2CO2 possess immense potential to become multifunctional devices in ultraviolet photodetectors, solar cells, and logic devices.