Top 10 · Wednesday, 11 November 2026

BACKGROUND AND PURPOSE: Sirtuin 1 (SIRT1), a class III histone deacetylase, regulates key signaling pathways associated with health and longevity. Age-related decline in SIRT1 contributes to metabolic, inflammatory, cardiovascular, and neurodegenerative diseases. Although SIRT1-activating compounds (STACs) represent a promising therapeutic strategy, currently available activators show limited potency. This study aimed to identify novel natural SIRT1 activators using hierarchical virtual screening… Read full abstract

Amide bond formation is of central importance in the chemical industry, underpinning the synthesis of small bioactive molecules, macrocycles, peptides and their conjugates. Conventional methods of amide synthesis rely on stoichiometric coupling agents and costly protecting group manipulations. While biocatalysis can alleviate some of these challenges, enzymes typically operate across a narrow range of substrates and their adaptation to new… Read full abstract

Understanding charge dynamics at electrochemical interfaces is essential for establishing the basic mechanisms that underpin the functionality of energy storage devices and ultimately improve their performance, safety and longevity. However, direct, time-resolved access to such information remains challenging due to the complex and convoluted conditions necessary for charge transfer between materials and phases. Here, we report an electroactive fiber-optic device… Read full abstract

Despite extensive studies on cycloalkane and cycloalkene dehydrogenation for liquid organic hydrogen carrier applications, the mechanisms governing selective H2 release under mild conditions remain poorly understood. Here, subnanometer CuxPdy pentamer clusters supported on ZrO2 represent a highly active and selective class of low-temperature dehydrogenation catalysts. Pd5 exhibits the highest benzene and molecular H2 formation rates from dehydrogenation of cyclohexene, followed… Read full abstract

Histone deacetylase 6 (HDAC6) has emerged as a key regulator of inflammatory and antiviral responses, making it an attractive target for the development of selective immunomodulatory agents. In this study, we designed, synthesized, and biologically evaluated a novel series of indolizine-based HDAC6 inhibitors (5a-m), exploiting the indolizine scaffold as a new cap group within the canonical HDAC pharmacophore. Most compounds… Read full abstract

Machine learning interatomic potentials (MLIPs) have emerged as scalable alternatives to first-principles methods such as density functional theory (DFT). Among them, E(3)-equivariant graph neural networks (GNNs) like PACE and MACE are highly accurate but structurally rigid, limiting the incorporation of rich, multichannel electronic descriptors. We introduce convolutional kernel-embedded E(3)-equivariant networks (KEN), a hybrid architecture that combines the local environmental extraction… Read full abstract

Humulus lupulus L. is a phytochemically rich medicinal plant with antioxidant and pharmacological potential; however, the direct hemolytic effects of extracts obtained using different solvents remain poorly characterized. This study integrated experimental and computational approaches to evaluate the phytochemical composition, antioxidant potential, elemental profile, and hemolytic activity of aqueous, methanolic, ethanolic, and acetone extracts of H. lupulus L. Total phenolic… Read full abstract

Conventional contrast agents for magnetic resonance imaging (MRI) and computed tomography (CT) have long served as the backbone of diagnostic imaging. Yet, their well-recognized limitations, including nephrogenic systemic fibrosis and progressive gadolinium deposition with Gd-based chelates, contrast-induced nephropathy with iodinated agents, and serious hypersensitivity reactions with approved iron oxide formulations, continue to drive the search for safer alternatives. Nanoparticle-based contrast… Read full abstract

MOTIVATION: Accurate prediction of drug-target interactions (DTIs) and binding affinity (DTA) constitutes a core challenge in accelerating drug discovery. While existing computational methods have made progress, most models struggle to capture critical physicochemical interactions in 3D space due to reliance on 1D sequences or 2D graph structures, and exhibit limited generalization in cold-start scenarios. This study proposes DTBNet, a unified… Read full abstract

Calcium phosphate biomineralization plays a crucial role in the formation of geological deposits, biological materials, and environmental remediation. While microorganisms are known to influence calcium phosphate precipitation, the relative contributions of bacterial cell surfaces and extracellular polymeric substances (EPS) remain poorly defined. This study presents the first microscale investigation of the distinct roles of Gram-positive and Gram-negative bacterial cells and… Read full abstract