A small-scale data driven and graph neural network based toxicity prediction method of compounds.

Toxicity prediction is crucial in drug discovery, helping identify safe compounds and reduce development risks. However, the lack of known toxicity data for most compounds is a major challenge. Recently, data-driven models have gained attention as a more efficient alternative to traditional in vivo and in vitro experiments.

Overexpression or knockdown of the P2X7 receptor regulates the progression of non-small cell lung cancer, involving GSK-3β and JNK signaling pathways.

Studies have indicated that P2X7 receptor are involved in the progression of non-small cell lung cancer (NSCLC). Therefore, this study sought to explore how modulating P2X7 receptor expression levels affect the biological function of NSCLC and its underlying mechanisms. Recombinant plasmids with P2X7 receptor overexpression or knockdown were constructed and transfected into LLC and LA795 cells, and the biological function changes of these two cells were assessed in vitro.

The Purinergic Ligand-Gated Ion Channel 7 Receptor Promotes the Proliferation, Invasion, and Migration of Breast Cancer Cells.

Purinergic ligand-gated ion channel 7 receptor (P2X7R) has essential functions in tumor proliferation, apoptosis, metastasis, and invasion, and the purpose of this study was to explore the effects of P2X7R on the biological behaviors of MCF-7 and MDA-MB-231 cells. A bioinformatics analysis of P2X7R expression in breast cancer was performed and its relationships with overall survival and immune cell infiltration were determined. P2X7R ion channel function was detected via a Fluo-4-AM assay.

Unlocking the Power of Photothermal Agents: A Universal Platform for Smart Immune NIR-Agonists for Precise Cancer Therapy.

Selective ablation of tumor cells allows safe eradication, thereby minimizing off-target damage, while specifically inducing immunogenic cell death (ICD) rather than commonly non-immunogenic apoptosis of tumor cells enables activation of anti-tumor immune response against residual cancer cells, including metastatic lesions. Herein, we present a general strategy leveraging a novel photothermal agent (PTA) that concomitantly enables precise tumor killing and activation of anti-tumor immunity. The unique PTA scaffold exhibits unexpected inherent endoplasmic reticulum (ER)-targeting capability and potent near-infrared (NIR) photothermal activity, inducing NIR-controlled immunogenic pyroptosis in various tumor cell lines via targeting ER stress in an oxygen-independent manner.

HiRXN: Hierarchical Attention-Based Representation Learning for Chemical Reaction.

In recent years, natural language processing (NLP) techniques, including large language modeling (LLM), have contributed significantly to advancements in organic chemistry research. Chemical reaction representations provide a link between NLP models and chemistry prediction tasks and enable the translation of complex chemical processes into a format that NLP models can understand and learn from. However, previous representation methods fail to adequately consider the hierarchical and structural information inherent in chemical reactions.

Near-Infrared-II-Activated Transition Metal(II)-Coordinated Ligand Radical Primes Robust Anticancer Immunity.

Photoactivatable metallodrugs combining tumor cell eradication and immune stimulation hold immense promise for targeted cancer therapy. However, limitations such as oxygen dependence, narrow visible light responsiveness, and poor immunogenicity hinder their efficacy in deep solid tumors with hypoxic and immunosuppressive microenvironments. Herein, we present a novel design strategy for transition metal(II)-coordinated ligand radicals exhibiting intense near-infrared-II (NIR-II) absorption, unique endoplasmic reticulum-targeting capability, and oxygen-independent photothermal performance, effectively addressing these constraints.

Devising Biocompatible, NIR-Activated Helical Pyroptosis Agents via 𝛑-Twisting Strategy for Promoting Antitumor Immunity.

Specifically controlling cell pyroptosis is advantageous for oncotherapy as it allows simultaneous ablation of primary tumors and activation of immunogenicity of tumor environment. Herein, a facile and robust strategy is presented to construct efficient NIR-activated helical pyroptosis agents (PyroAs) with negligible dark cytotoxicity. It is demonstrated that the construction of four intramolecular B-X bonds (X = O or N) within the BODIPY chromophore enforces a significant twisting of its π-conjugation, yielding a variety of helical BD molecules with desired high photosensitivity and negligible dark toxicity.

Role and Therapeutic Potential of P2X7 Receptor in Lung Cancer Progression.

Lung cancer is the second malignant tumor in the world and is the most prevalent malignant tumor of the respiratory system. In lung cancer, the P2X7 receptor (P2X7R) is an important purinergic receptor. P2X7R is a class of ionotropic adenosine triphosphate (ATP)-gated receptors, which exists in many kinds of immune tissues and cells and is involved in tumorigenesis and progression.

Role of the P2X7 receptor in breast cancer progression.

Breast cancer is a common malignant tumor, whose incidence is increasing year by year, and it has become the malignant tumor with the highest incidence rate in women. Purine ligand-gated ion channel 7 receptor (P2X7R) is a cation channel receptor with Adenosine triphosphate ( ATP) as a ligand, which is widely distributed in cells and tissues, and is closely related to tumorigenesis and progression. P2X7R plays an important role in cancer by interacting with ATP.

MooSeeker: A Metabolic Pathway Design Tool Based on Multi-Objective Optimization Algorithm.

Recently, metabolic pathway design has attracted considerable attention and become an increasingly important area in metabolic engineering. Manual or computational methods have been introduced to retrieve the metabolic pathway. These methods model metabolic pathway design as a single-objective optimization problem with the weighted sum of a variety of criteria as the final score.

Digital inclusive finance and consumption-based embodied carbon emissions: A dual perspective of consumption and industry upgrading.

Promoting the development of financial instruments can influence carbon emission reduction in the context of the carbon peaking and carbon neutrality goals. There are currently no theoretical mechanisms to explain whether and how digital inclusive finance, as a new type of financial service, influences residential consumption-based embodied carbon emissions. This study employs the mediation model, moderation model, and moderated mediation model to empirically evaluate the influence mechanism of digital inclusive finance on consumption-based embodied carbon emissions per capita in China from 2011 to 2019.

Pristimerin alleviates cigarette smoke-induced inflammation in chronic obstructive pulmonary disease via inhibiting NF-κB pathway.

Cigarette smoke (CS) is a risk factor for chronic obstructive pulmonary disease (COPD), which can exacerbate inflammation and oxidative stress. Pristimerin (Pris) is a natural compound with antioxidant and anti-inflammatory effects. We managed to evaluate the protective effects of Pris on CS-induced COPD.

High Expression of lncRNA HEIH is Helpful in the Diagnosis of Non-Small Cell Lung Cancer and Predicts Poor Prognosis.

Background: This study aims to investigate the expression and clinical value of long non-coding RNA (lncRNA) HEIH in peripheral blood of patients with non-small cell lung cancer (NSCLC).

Methods: Healthy subjects (N=70), patients with lung squamous cell carcinoma (LUSC, N=70) and patients with lung adenocarcinoma (LUAD, N=80) were included. LncRNA HEIH expression in peripheral blood of included subjects was detected using RT-qPCR.

Cryptococcosis in patients with hematological diseases: a 14-year retrospective clinical analysis in a Chinese tertiary hospital.

Background: Cryptococcal infection has become a public health challenge globally. However, information about cryptococcal infection in patients with hematological diseases remains relatively rare.

Methods: HIV-uninfected cryptococcosis cases with hematological diseases admitted to Huashan Hospital from January 2001 to December 2014 were reviewed.

Dectin-2 polymorphism associated with pulmonary cryptococcosis in HIV-uninfected Chinese patients.

Dectin-2 is a C-type lectin receptor that can recognize critical structures of fungi and involve in the host immune response after pulmonary fungal infections. We aimed to investigate the association between Dectin-2 genetic polymorphisms and cryptococcosis among a series of human immunodeficiency virus (HIV)-uninfected Chinese patients. In this case control study, a total of 251 patients with cryptococcosis and 464 healthy controls were included.

In vitro and in vivo evidence for amphotericin B as a P-glycoprotein substrate on the blood-brain barrier.

Amphotericin B (AMB) has been a mainstay therapy for fungal infections of the central nervous system, but its use has been limited by its poor penetration into the brain, the mechanism of which remains unclear. In this study, we aimed to investigate the role of P-glycoprotein (P-gp) in AMB crossing the blood-brain barrier (BBB). The uptake of AMB by primary brain capillary endothelial cells in vitro was significantly enhanced after inhibition of P-gp by verapamil.

Identification of clinically relevant fungi and prototheca species by rRNA gene sequencing and multilocus PCR coupled with electrospray ionization mass spectrometry.

Background: Multilocus PCR coupled with electrospray ionization mass spectrometry (PCR/ESI-MS) is a new strategy for pathogen identification, but information about its application in fungal identification remains sparse.

Methods: One-hundred and twelve strains and isolates of clinically important fungi and Prototheca species were subjected to both rRNA gene sequencing and PCR/ESI-MS. Three regions of the rRNA gene were used as targets for sequencing: the 5' end of the large subunit rRNA gene (D1/D2 region), and the internal transcribed spacers 1 and 2 (ITS1 and ITS2 regions).