Targeting the programmed cell death (PCD) signaling mechanism with natural substances for the treatment of diabetic cardiomyopathy (DCM).

Diabetic cardiomyopathy (DCM) is one of the severe complications of diabetes, characterized by structural and functional abnormalities in the hearts of diabetic patients without hypertension, coronary heart disease, or valvular heart disease. DCM can progress to heart failure, which is a significant cause of death in diabetic patients, but currently, there is no effective treatment available. Programmed cell death (PCD) is a genetically regulated form of cell death that includes apoptosis, autophagy, necroptosis, ferroptosis, and pyroptosis. PCD is essential for tissue homeostasis and normal development of the body. DCM is a complex condition, and abnormalities in the cascade of PCD signaling have been observed in its pathological process, suggesting that targeting PCD could be a potential therapeutic strategy. Studies have shown that natural substances can effectively modulate PCD to intervene in the treatment of DCM, and their use is safe. This review explores the role of different forms of PCD in the pathogenesis of DCM and summarizes the research progress in targeting PCD with natural substances to treat DCM. It can serve as a basis for further research and drug development to provide new treatment strategies for DCM patients.

Exploring the active ingredients and mechanism of Shenzhi Tongxin capsule against microvascular angina based on network pharmacology and molecular docking.

BACKGROUND: Microvascular angina (MVA) substantially threatens human health, and the Shenzhi Tongxin (SZTX) capsule demonstrates a remarkable cardioprotective effect, making it a potential treatment option for MVA. However, the precise mechanism of action for this medication remains unclear. This study utilized network pharmacology and molecular docking technology to investigate the active components and potential mechanisms underlying the efficacy of the SZTX capsule in alleviating MVA. METHODS: The main ingredients of the SZTX capsule, along with their targets proteins and potential disease targets associated with MVA, were extracted from public available databases. This study utilized the STRING database and Cytoscape 3.7.2 software to establish a protein-protein interaction network and determine key signaling pathway targets. Subsequently, the DAVID database was utilized to conduct Gene Ontology and the Kyoto Encyclopedia of Genes and Genomes analyses on the intersection targets. To further investigate the molecular interactions, Autodock and PyMOL software were employed to perform molecular docking and visualize the resulting outcomes. RESULTS: A total of 130 and 142 bioactive ingredients and intersection targets were identified respectively. Six core targets were obtained through protein-protein interaction network analysis. Gene Ontology enrichment analysis showed that 610 biological processes, 75 cellular components, and 92 molecular functions were involved. The results of Kyoto Encyclopedia of Genes and Genomes enrichment analyses indicated that SZTX capsule molecular mechanism in the treatment of MVA may be related to several pathways, including mitogen-activated protein kinases, PI3K-Akt, HIF-1, and others. The results of molecular docking showed that the 7 key active ingredients of SZTX capsule had good binding ability to 6 core proteins. CONCLUSION: SZTX capsule potentially exerts its effects by targeting multiple signaling pathways, including the mitogen-activated protein kinases signaling pathway, PI3K-Akt signaling pathway, and HIF-1 signaling pathway. This multi-target approach enables SZTX capsule to inhibit inflammation, alleviate oxidative stress, regulate angiogenesis, and enhance endothelial function.

Research progress of Traditional Chinese Medicine (TCM) in targeting inflammation and lipid metabolism disorder for arteriosclerosis intervention: A review.

Atherosclerosis (AS) is a chronic disease caused by inflammation and lipid deposition. Immune cells are extensively activated in the lesions, producing excessive pro-inflammatory cytokines, which accompany the entire pathological process of AS. In addition, the accumulation of lipid-mediated lipoproteins under the arterial intima is a crucial event in the development of AS, leading to vascular inflammation. Improving lipid metabolism disorders and inhibiting inflammatory reactions are the primary treatment methods currently used in medical practice to delay AS progression. With the development of traditional Chinese medicine (TCM), more mechanisms of action of the monomer of TCM, Chinese patent medicine, and compound prescription have been studied and explored. Research has shown that some Chinese medicines can participate in treating AS by targeting and improving lipid metabolism disorders and inhibiting inflammatory reactions. This review explores the research on Chinese herbal monomers, compound Chinese medicines, and formulae that improve lipid metabolism disorders and inhibit inflammatory reactions to provide new supplements for treating AS.

A multiferroic iron arsenide monolayer.

Iron arsenide (FeAs) monolayers are known as a key component for building iron-based superconductors. Here, we predict by first-principles calculations that the FeAs monolayer is a highly stable and multiferroic material with coexisting ferroelasticity and antiferromagnetism. The ferroelasticity entails a reversible elastic strain of as large as 18% and an activation barrier of 20 meV per atom, attributed to a weak hybridization between Fe d and As p orbitals. The local moments of Fe atoms are oriented out-of-plane, so that the magnetic ordering is weakly coupled to the structural polarization. Interestingly, fluorination of the FeAs monolayer can align the local moments in parallel and reorient the easy axis along the in-plane direction. As such, the fluorinated FeAs monolayer is potentially a long-sought multiferroic material that enables a strong coupling between ferroelasticity and ferromagnetism.

Ferroelasticity in Two-Dimensional Tetragonal Materials.

Ferroelasticity is a prominent material property analogous to ferroelectricity and ferromagnetism, but its characteristic spontaneous structural polarization has remained less studied and poorly understood. Here, we use a high-throughput computation approach in conjunction with first-principles calculations to identify 65 (M=transition metal, X=nonmetal) monolayers exhibiting in-plane ferroelasticity out of 166 stable tetragonal monolayers. Molecular orbital theory analysis reveals that ferroelastic distortion arises when M-d/X-p and M-d/M-d couplings are both sufficiently weak. We have developed a physically interpretable one-dimensional descriptor that correctly predicts 89% of ferroelastics or nonferroelastics among the examined MX monolayers. Moreover, we find eleven MX compounds that exhibit strongly coupled ferroelasticity and magnetism driven by strain-controlled magnetocrystalline anisotropy, raising the prospects of developing 2D ferroelasticity-based multiferroics.

Robust Quantum Anomalous Hall States in Monolayer and Few-Layer TiTe.

Quantum anomalous Hall (QAH) insulators possess exotic properties driven by novel topological physics, but related studies and potential applications have been hindered by the ultralow temperatures required to sustain the operating mechanisms dictated by key material parameters. Here, using first-principles calculations, we predict a robust QAH state in monolayer TiTe that exhibits a high ferromagnetic Curie temperature of 650 K and a sizable band gap of 261 meV. These outstanding benchmark properties stem from the Te atom's large size that favors ferromagnetic kinetic exchange with the neighboring Ti atoms and strong spin-orbit coupling that creates a QAH state by adding a mass term to the Dirac half-semimetal state. Remarkably, the ferromagnetic order remains robust against interlayer stacking via the d-pz/py-pz-d super-super exchange, generating unprecedented QAH states in few-layer configurations with enhanced Curie temperatures and higher Chern numbers. These results signify layered TiTe to be a prime template for exploring novel QAH physics at ambient and higher temperatures.

Quasi-Freestanding Bilayer Borophene on Ag(111).

The lattice structure of monolayer borophene depends sensitively on the substrate yet is metallic independent of the environment. Here, we show that bilayer borophene on Ag(111) shares the same ground state as its freestanding counterpart that becomes semiconducting with an indirect bandgap of 1.13 eV, as evidenced by an extensive structural search based on first-principles calculations. The bilayer structure is composed of two covalently bonded v1/12 boron monolayers that are stacked in an AB mode. The interlayer bonds not only localize electronic states that are otherwise metallic in monolayer borophene but also in part decouple the whole bilayer from the substrate, resulting in a quasi-freestanding system. More relevant is that the predicted bilayer model of a global minimum agrees well with recently synthesized bilayer borophene on Ag(111) in terms of lattice constant, topography, and moiré pattern.

Borophane Polymorphs.

Hydrogenated borophenes─borophanes─have recently been synthesized as a new platform for studying low-dimensional borides, but most of their lattice structures remain unknown. Here, we determine the structures of borophane polymorphs on Ag(111) by performing extensive structural search using the cluster expansion method augmented with first-principles calculations. Our results reveal rich borophane polymorphs whose stability depends on hydrogen pressure. At relatively low hydrogen pressures, borophane structures with rhombic patterns of two-center-two-electron B-H bonds are energetically preferred, in excellent agreement with two experimentally observed phases. In a wider range of hydrogen pressures, the structure with a combination of two-center-two-electron B-H and three-center-two-electron B-H-B bonds is a deep global minimum, rationalizing its experimental prevalence. For all these borophane polymorphs, their hydrogen "skin" raises the energy barriers for oxidation above 1.1 eV, while their work functions can be reduced by more than 0.5 eV through varying the hydrogen coverage.

A multiferroic vanadium phosphide monolayer with ferromagnetic half-metallicity and topological Dirac states.

Ferroelasticity, ferromagnetism, half-metallicity, and topological Dirac states are properties highly sought in two-dimensional (2D) materials for advanced device applications. Here, we report first-principles prediction of a dynamically and thermally stable tetragonal vanadium phosphide (t-VP) monolayer that hosts all these desirable properties. This monolayer is substantially ferromagnetic with polarized spins aligned in the in-plane direction via a d-p-d super-exchange coupling mechanism; meanwhile, its tetragonal lattice enables an intrinsic in-plane ferroelasticity with a reversible strain of 23.4%. As a result, the ferroelasticity is strongly coupled with ferromagnetism via spin-orbit coupling to enable deterministic control over the magnetocrystalline anisotropy by an applied elastic strain. More interestingly, this multiferroic t-VP monolayer possesses half-metallicity with an anisotropic, topological Dirac cone residing in the majority-spin channel. We also predict a multiferroic t-CrN monolayer, whose ferromagnetism features a high Curie temperature of up to 478 K but is weakly coupled to its in-plane ferroelasticity. These results suggest a tetragonal 2D lattice as a robust atomic-scale scaffold on the basis of which fascinating electronic and magnetic properties can be rationally created by a suitable combination of chemical elements.

A folded ice monolayer.

A highly stable ice monolayer with folded structural motifs is predicted by means of a novel tiling method augmented with ab initio calculations. This ice monolayer has every two neighboring water hexamers connected by a water square yet folded into two distinct planes, and is thus coined as a folded ice model. It is in the ground state in a range of water densities from 0.08 to 0.12 Å-2, with a stronger energy preference at a lower water density. Its stability shown by ab initio molecular dynamics simulations can sustain up to a temperature of 100 K. The tiling method also enables the prediction of a family of considerably stable ice monolayers with a variety of puckered structures. These results enrich our knowledge of low-dimensional water structures and pave a way to explore more exotic ice nanostructures under confinements.

A Helical Monolayer Ice.

Understanding water wetting layers on solid surfaces is essential for many natural and industrial processes. Here we find a helical ice monolayer with every six water molecules helically arranged along the normal of the basal plane by performing an intensive structural search based on ab initio calculations. The helical ice is more stable than all previous models of monolayer and bilayer ices in a wide range of water densities both in vacuum and on weakly interacting substrates due to a stronger network of hydrogen bonds enabled by the helical geometry. More compelling is the fact that this model adequately explains a recent experimental ice monolayer grown on graphite in terms of the lattice parameter, water density, and Moiré pattern. The helical character in the new ice model echoes previously reported helical motifs in one-dimensional ice structures and suggests an unexpected capability of hydrogen bonds in driving the surface reconstruction of ice structures.

Borophene Concentric Superlattices via Self-Assembly of Twin Boundaries.

Due to its in-plane structural anisotropy and highly polymorphic nature, borophene has been shown to form a diverse set of linear superlattice structures that are not observed in other two-dimensional materials. Here, we show both theoretically and experimentally that concentric superlattice structures can also be realized in borophene via the energetically preferred self-assembly of coherent twin boundaries. Since borophene twin boundaries do not require the creation of additional lattice defects, they are exceptionally low in energy and thus easier to nucleate and even migrate than grain boundaries in other two-dimensional materials. Due to their high mobility, borophene twin boundaries naturally self-assemble to form novel phases consisting of periodic concentric loops of filled boron hexagons that are further preferred energetically by the rotational registry of borophene on the Ag(111) surface. Compared to defect-free borophene, concentric superlattice borophene phases are predicted to possess enhanced mechanical strength and localized electronic states. Overall, these results establish defect-mediated self-assembly as a pathway to unique borophene structures and properties.

Predicting two-dimensional semiconducting boron carbides.

Carbon and boron can mix to form numerous two-dimensional (2D) compounds with strong covalent bonds, yet very few possess a bandgap for functional applications. Motivated by the structural similarity between graphene and recently synthesized borophene, we propose a new family of semiconducting boron carbide monolayers composed of B4C3 pyramids and carbon hexagons, denoted as (B4C3)m(C6)n (m, n are integers) by means of the global minimum search method augmented with first-principles calculations. These monolayers are isoelectronic to graphene yet exhibit increased bandgaps with decreasing n/m, due to the enhanced localization of boron multicenter bonding states as a consequence of the electronic transfer from boron to carbon. In particular, the B4C3 monolayer is even more stable than the previously synthesized BC3 monolayer and has a direct bandgap of 2.73 eV, with the promise for applications in optical catalysis and optoelectronics. These results are likely to inform the on-going effort on the design of semiconducting 2D materials based on other light elements.

Surface multiferroics in silicon enabled by hole-carrier doping.

We predict a coexistence of magnetic and electric orders on clean Si(0 0 1) surfaces by first-principles calculations. Upon hole-carrier doping, the Si surfaces can be ferromagnetic, with polarized spins concentrated in an atom-thick space near the surface, due to an exchange splitting of localized s-like surface states on surface Si dimers. The surface magnetization can be controlled by reorienting the electric polarization of Si dimers, manifested as a transition from the magnetic antiferroelectric ground state to ferroelectric p(2 × 1) reconstruction that can be driven by an in-plane external electric field. The coupling between magnetic and electric orders can be further enhanced by strain silicon technology, rendering the Si surfaces as the first metal-free material displaying a multiferroic behavior.

Doping-stabilized two-dimensional black phosphorus.

Two-dimensional (2D) black phosphorus (BP) has attracted broad interests but remains to be synthesized. One of the issues lies in its large number of 2D allotropes with highly degenerate energies, especially 2D blue phosphorus. Here, we show that both nitrogen and hole-carrier doping can lift the energy degeneracy and locate 2D BP in a deep global energy minimum, while arsenic doping favours the formation of 2D blue phosphorus, attributed to a delicate interplay between s-p overlapping and repulsion of lone pairs. Chemically inert substrates, e.g. graphene and hexagonal boron nitride, can be synergic with carrier doping to stabilize the BP further over other 2D allotropes, while frequently used metal substrates severely reduce the stability of 2D BP. These results not only offer new insight into the structural stability of 2D phosphorus but also suggest a promising pathway towards the chemical synthesis of 2D BP.

[Study on prescription of self-microemulsifying drug delivery system of mangiferin phospholipid complex].

OBJECTIVE: To study formulation of self-microemulsifying drug delivery system (SMEDDS) of mangiferin phospholipid complex and improve dissolution and bioavailability of mangiferin. METHODS: Ternary phase diagram was applied to optimize the prescription of self-microemulsifying drug delivery system of mangiferin phospholipid complex, and the best recipe was selected by comprehensive evaluation of the speed of microemulsifying, microemulsion size and electric potential. RESULTS: The optimum formulation of SMEDDS was composed of IPM-Cremphor EL35-labrasol = 2 : 4.8 : 3.2. CONCLUSION: Self-microemulsifying drug delivery system of mangiferin phospholipid complex can effectively improve the dissolution of Mangiferin.