Combined usage of ligand- and structure-based virtual screening in the artificial intelligence era.

Drug design has always been pursuing techniques with time- and cost-benefits. Virtual screening, generally classified as ligand-based (LBVS) and structure-based (SBVS) approaches, could identify active compounds in the large chemical library to reduce time and cost. Owing to the intrinsic flaws and complementary nature of both approaches, continued efforts have been made to combine them to mitigate limitations.

Decoding the power of saponins in ferroptosis regulation and disease intervention: a review.

Objectives: This review endeavors to elucidate the complex interplay underlying diseases associated with ferroptosis and to delineate the multifaceted mechanisms by which triterpenoid and steroidal saponins modulate this form of cell death.

Methods: A meticulous examination of the literature was undertaken, drawing from an array of databases including Web of Science, PubMed, and Wiley Library, with a focus on the keywords "ferroptosis," "saponin," "cancer," "inflammation," "natural products," and "signaling pathways."

Key Findings: Ferroptosis represents a distinctive mode of cell death that holds considerable promise for the development of innovative therapeutic strategies targeting a wide range of diseases, especially cancer and inflammatory disorders.

Multifaceted functions of the Wilms tumor 1 protein: From its expression in various malignancies to targeted therapy.

Wilms tumor 1 (WT1) is a multifaceted protein with dual functions, acting both as a tumor suppressor and as a transcriptional activator of oncogenes. WT1 is highly expressed in various types of solid tumors and leukemia, and its elevated expression is associated with a poor prognosis for patients. High WT1 expression also indicates a greater risk of refractory disease or relapse.

Prevalence of frailty in senile osteoporosis: A systematic review and meta-analysis.

Background: The growing aging population has resulted in a rise in the prevalence of frailty among senile osteoporosis (SOP) patients, with frailty predisposing SOP patients to a higher risk of adverse health outcomes.

Objective: This study aimed to evaluate the prevalence of frailty in SOP patients through a systematic review and meta-analysis.

Methods: A comprehensive search was performed in nine databases (Cochrane Library, PubMed, Web of Science, Embase, CINAHL, SinoMed, CNKI, VIP, and Wanfang) to identify relevant articles from inception to June 2023.

Systemic immune-inflammation index and long-term mortality in patients with hypertension: a cohort study.

Objective: The objective of this study was to examine the relationship between systemic inflammation and long-term mortality in patients with hypertension.

Methods: The study employed a retrospective cohort design. The study population was derived from the National Health and Nutrition Examination Survey (NHANES), and the mortality data for this population was acquired from the National Death Index (NDI) database.

Transcription factor NF-E2-related factor 2 plays a critical role in acute lung injury/acute respiratory distress syndrome (ALI/ARDS) by regulating ferroptosis.

NRF2 is an important transcription factor that regulates redox homeostasis and exerts its anti-oxidative stress and anti-inflammatory response by binding to the ARE to activate and regulate the transcription of downstream protective protein genes, reducing the release of reactive oxygen species. Ferroptosis is a novel iron-dependent, lipid peroxidation-driven cell death mode, and recent studies have shown that ferroptosis is closely associated with acute lung injury/acute respiratory distress syndrome (ALI/ARDS). NRF2 is able to regulate ferroptosis through the regulation of the transcription of its target genes to ameliorate ALI/ARDS.

Discovery of the microbiota-gut-brain axis mechanisms of acupuncture for amnestic mild cognitive impairment based on multi-omics analyses: A pilot study.

Objectives: Acupuncture is a promising therapy for amnestic mild cognitive impairment (aMCI). Growing evidence suggest that alterations in the microbiota-gut-brain (MGB) axis contribute to the development and progression of aMCI. However, little is known about whether and how acupuncture change the MGB axis of aMCI individuals.

hPSCs-derived brain organoids for disease modeling, toxicity testing and drug evaluation.

Due to the differences and variances in genetic background, in vitro and animal models cannot meet the modern medical exploration of real human brain structure and function. Recently, brain organoids generated by human pluripotent stem cells (hPSCs) can mimic the structure and physiological function of human brain, being widely used in medical research. Brain organoids generated from normal hPSCs or patient-derived induced pluripotent stem cells offer a more promising approach for the study of diverse human brain diseases.

Exploring the mechanism of Paotianxiong polysaccharide in the treatment of chronic kidney disease combining metabolomics and microbiomics technologies.

A close relationship between the pathogenesis of chronic kidney disease (CKD) and abnormalities in the gut-kidney axis. Paotianxiong polysaccharides (PTXP) that have demonstrated therapeutic effects on CKD. However, the specific mechanism by which PTXP ameliorates CKD through the gut-kidney axis remains to be explored.

Herbal Multiomics Provide Insights into Gene Discovery and Bioproduction of Triterpenoids by Engineered Microbes.

Triterpenoids are natural products found in plants that exhibit industrial and agricultural importance. Triterpenoids are typically synthesized through two main pathways: the mevalonate (MVA) and methylerythritol 4-phosphate (MEP) pathways. They then undergo structural diversification with the help of squalene cyclases (OSCs), cytochrome P450 monooxygenases (P450s), UDP glycosyltransferases (UGTs), and acyltransferases (ATs).

Corilagin functionalized decellularized extracellular matrix as artificial blood vessels with improved endothelialization and anti-inflammation by reactive oxygen species scavenging.

The performance of biological-originated blood vessels in clinical remains disappointing due to fast occlusion caused by acute thrombosis or long-standing inflammation. How to prevent rapid degradation and inhibit acute inflammation but maintain their high bioactivity is still a significant challenge. As a bioactive polyphenol in various traditional Chinese medicine, Corilagin (Cor) exhibits excellent anticoagulant, anti-inflammatory and rapid ROS consumption properties.

Genome-wide screen and multi-omics analysis reveal participate in the biosynthesis of safflower flavonoid glycosides.

Safflower, an economic crop, is renowned for its flowers, which are widely used in medicines for treating cardiovascular and cerebrovascular diseases and in dyes for food and industry. The utility of safflower depends on its flavonoid glycosides. Therefore, the biosynthesis of safflower flavonoid glycosides has been a focus of attention, but the present mechanisms remain poorly understood.

Increased walking pace reduces the rate of erectile dysfunction: results from a multivariable Mendelian randomization study.

Background: Previous observational studies have identified a potential association between walking and the risk of erectile dysfunction (ED); however, the causal relationship between them remains unclear.

Aim: This study aims to explore the causal relationship between walking and ED using Mendelian randomization (MR).

Methods: MR analysis was conducted using genome-wide association study (GWAS) data related to walking pace.

Direct and indirect effects of estrogens, androgens and intestinal microbiota on colorectal cancer.

Sex differences in colorectal cancer (CRC) has received considerable research attention recently, particularly regarding the influence of sex hormones and the intestinal microbiota. Estrogen, at the genetic and epigenetic levels, directly inhibits CRC cell proliferation by enhancing DNA mismatch repair, regulating miRNAs, blocking the cell cycle, and modulating ion channels. However, estradiol's activation of GPER promotes oncogene expression.

Exosomes and SARS-CoV-2 infection.

Exosomes, which are small extracellular vesicles, are of particular interest in studies on SARS-CoV-2 infection because of their crucial role in intercellular communication. These vesicles are released by several cell types and are rich in "cargo" such as proteins, lipids, and nucleic acids, which are vital for regulating immune response and viral pathogenesis. Exosomes have been reported to be involved in viral transmission, immune escape mechanisms, and illness development in SARS-CoV-2 infection.

Bibliometric Analysis of Curcumin Based on CiteSpace: Landscapes, Hotspots, and Frontiers.

Curcumin, the main active compound in turmeric, has garnered significant interest for its wide range of pharmacological properties. In this study, CiteSpace was used to visually analyze curcumin-related publications to elucidate the current landscape and explore emerging frontiers in curcumin research. In total, 23,184 publications on curcumin from January 1, 2014, to December 31, 2023, were scrutinized.

Targeting the mTOR Pathway in Hepatocellular Carcinoma: The Therapeutic Potential of Natural Products.

Despite advancements in cancer treatment through surgery and drugs, hepatocellular carcinoma (HCC) remains a significant challenge, as reflected by its low survival rates. The mammalian target of rapamycin (mTOR) signaling pathway plays a crucial role in regulating the cell cycle, proliferation, apoptosis, and metabolism. Notably, dysregulation leading to the activation of the mTOR signaling pathway is common in HCC, making it a key focus for in-depth research and a target for current therapeutic strategies.

Navigating the deuteration landscape: innovations, challenges, and clinical potential of deuterioindoles.

Indoles, pivotal to the realm of drug discovery, underpin numerous FDA-approved therapeutics. Despite their clinical benefits, pharmacokinetic and toxicity concerns have occasionally hampered their broader application. A notable advancement in this domain is the substitution of hydrogen atoms with deuterium, known as deuterium modification, which significantly enhances the pharmacological properties of these compounds.

Fluorinated polyethyleneimine vectors with serum resistance and adjuvant effect to deliver LMP2 mRNA vaccine for nasopharyngeal carcinoma therapy.

Latent membrane protein 2 (LMP2), which is an important protein of Epstein-Barr virus (EBV) in the latent phase to mediate metastasis and recurrence, has shown great potential as a targeting antigen in mRNA vaccine for nasopharyngeal carcinoma (NPC) therapy. In this study, an LMP2 mRNA vaccine was developed based on a serum-resistant fluorinated polyethyleneimine (PF) with the self-adjuvant effect for achieving a strong anti-tumor immunity in NPC treatment. Specifically, the proposed vaccine PEG[PF/mLMP2] was comprised of a PF/mLMP2 core formed by the cationic PF and LMP2 mRNA, together with a dialdehyde poly (ethyl glycol) (OHC-PEG-CHO) coating.