Exploring the mechanism of epigallocatechin-3-gallate on ovarian cancer based on network pharmacology and experimental validation
Available online 6 October 2026
Ovarian cancer is associated with a poor prognosis, largely due to late-stage diagnosis and the development of therapy resistance. The green tea polyphenol epigallocatechin-3-gallate (EGCG) shows anti-tumor...
Integrated in silico and network pharmacology assessment of procyanidin C1 against oxidative, inflammatory, and fibrogenic targets in hepatotoxicity
Available online 5 October 2026
Hepatotoxicity arises from complex and interconnected mechanisms involving oxidative stress, inflammation, nitrosative damage, and fibrogenesis. Therapeutic strategies targeting a single pathway have...
Design of novel drug candidates inhibiting coxsackie virus B3 (CVB3) using computer-aided methods: QSAR modeling, molecular docking, molecular dynamics, biological efficacy, retrosynthesis and quantum chemical calculations
Available online 3 October 2026
Coxsackie B3 virus (CVB3) poses a significant public health challenge due to the severity of its associated clinical disorders, driving an urgent need for novel therapeutic agents. Building upon previous...
Machine learning-based computational prediction of sirtuin-NF-κB regulatory axis driving inflammatory cell death in Alzheimer’s disease
Available online 3 October 2026
To identify molecular regulators linking neuroinflammation, epigenetic regulation, and inflammatory programmed cell death in Alzheimer’s disease (AD) and evaluate their diagnostic relevance....
In vitro anti-dermatophytic activity of soil streptomyces against dermatophyte isolates
Available online 2 October 2026
Antifungal treatment failure and reduced susceptibility among dermatophytes highlight the need to investigate additional antifungal leads. This study evaluated the preliminary in vitro anti-dermatophytic...
Exploring the potential mechanisms of chrysophanol in the treatment of nonalcoholic fatty liver disease based on network pharmacology and experimental validation
Available online 1 October 2026
Nonalcoholic fatty liver disease (NAFLD) is a chronic liver disease characterized by abnormal lipid accumulation. Chrysophanol (CHR), a major active compound of zexie decoction combined with erchen...
A multimodal feature fusion model for drug–drug interaction prediction
Available online 1 October 2026
Accurate prediction of drug-drug interactions (DDIs) is essential for ensuring medication safety in clinical practice. However, existing methods have limitations in fully exploiting sequential features...
Evaluation of Dillenia indica L. phytochemicals in identifying promising anti-nephropathic modulators targeting RAGE/NF-κB signalling in diabetic nephropathy: A computational approach
Available online 1 October 2026
Excess formation of AGEs (Advanced Glycation End Products) and increased AGE-RAGE (Receptor for Advanced Glycation End Products) interaction with resultant activation of NF-κB (Nuclear Factor Kappa...
Shikonin attenuates LPS-induced ferroptosis and inflammatory injury in WI-38 cells with involvement of the METTL3/HMGCR axis
Available online 30 September 2026
Infantile pneumonia (IP) is a common and major health problem in children, with high morbidity and mortality. This study aimed to investigate the protective effects of shikonin against LPS-induced pulmonary...
Deciphering the potential protective mechanisms of amygdalin in ischemic stroke through network pharmacology and in vitro experiments
Available online 26 September 2026
Ischemic stroke (IS) is an acute cerebrovascular disease that seriously endangers human health. Amygdalin, a natural cyanogenic glycoside, has neuroprotective effects, but its protective role, specific...
AI in forensic toxicology: Machine learning for detection, classification, and prediction of Illicit substances
Available online 25 September 2026
Artificial intelligence (AI) and machine learning (ML) are increasingly transforming forensic toxicology by improving the detection, classification, and interpretation of illicit substances. Conventional...
Application of neutrophil extracellular traps-related genes to construct an in silico prognostic model for osteosarcoma
Available online 24 September 2026
The crosstalk between cancer and Neutrophil Extracellular Traps (NETs) is increasingly recognized, yet the prognostic implications of NETs-related genes in osteosarcoma (OS) still require further elucidation....
Virtual screening of Nox4 Inhibitors for knee osteoarthritis: A study combining AI-based virtual screening with computer-aided strategies
Available online 24 September 2026
Knee osteoarthritis (KOA) is a common degenerative joint disease whose pathogenesis is closely associated with reactive oxygen species (ROS)-induced synovial cell death. As a key pro-oxidant enzyme,...
Carvacrol ameliorates doxorubicin-induced human cardiomyocyte apoptosis, inflammation and ferroptosis by inhibiting histone deacetylase 6
Available online 23 September 2026
Emerging evidence indicates that ferroptosis acts as a primary driver in doxorubicin (DOX)-triggered cardiomyocyte damage. Carvacrol, a natural monoterpenoid phenol, is recognized for its potent antioxidant...
Apolipoprotein C1 and C-X-C motif chemokine receptor 4 as myeloid-associated candidate genes in glioblastoma: An integrative transcriptomic analysis
Available online 23 September 2026
Tumor-associated myeloid cells, including resident microglia and recruited macrophages, are major components of the tumor microenvironment in glioblastoma (GBM). This study aimed to identify myeloid-associated...
Synthesis, In Silico Approaches and In Vitro Evaluation of Pyrazoline Schiff Base Derivatives as Antimicrobial Agents
Available online 22 September 2026
Pyrazoline Schiff bases are nitrogenous heterocyclic compounds with biological properties for potential development as antimicrobial agents. In this study, new pyrazoline-containing heterocyclic compounds...
Ephedrine ameliorates systemic sclerosis-associated vascular injury by facilitating macrophage efferocytosis through MerTK-ERK1/2
Available online 22 September 2026
Systemic sclerosis (SSc) is characterized by persistent inflammatory disorders, impaired cellular function, and vascular damage. The aim of this study is to elucidate whether ephedrine activates the...
Quercetin, the primary active component of Uncaria Rhynchophylla, alleviates atopic dermatitis through the PPARD pathway: Integrating network pharmacology prediction and experimental validation
Available online 22 September 2026
Atopic dermatitis (AD) is a common inflammatory skin disease with a complex pathogenesis. Natural flavonoids exhibit potent anti-inflammatory and antioxidant properties in many human disorders. This...
Mechanistic study of cortex mori radices on alleviating inflammatory response in fibroblasts and enhancing lung function in COPD
Available online 22 September 2026
Chronic obstructive pulmonary disease (COPD) is a heterogeneous condition defined by persistent airway inflammation. While traditional Chinese medicine offers distinct advantages in its management,...
An eight-gene riskscore model and computational evaluation of the PDGFRB-imatinib interaction in HBV-positive hepatocellular carcinoma
Available online 22 September 2026
Chronic hepatitis B virus (HBV) infection causes persistent liver injury, fibrosis, cirrhosis, and hepatocarcinogenesis. Because hepatocellular carcinomas (HCCs) of different etiologies have distinct...
Integrated In-Silico Investigation of Pyrazolo[1,5-a]pyrimidine Scaffolds as Novel PIM-1 Kinase Inhibitor
Available online 22 September 2026
To identify the key structural and pharmacophoric features required for PIM-1 kinase inhibition with discovery of new PIM-1 kinase inhibitors based on pyrazolo[1,5-a]pyrimidine scaffolds by a combined...
Computational assessment of a predicted linarin-TNF interaction relevant to inflammation-associated oxidative stress: Network pharmacology, molecular docking, and molecular dynamics simulations
Available online 21 September 2026
Oxidative stress contributes to the progression of many chronic disorders, yet the direct molecular targets of natural antioxidants remain insufficiently defined....
Mechanism of cinobufagin in regulating pain-associated mediators in hepatocellular carcinoma based on network pharmacology and machine learning
Available online 18 September 2026
Hepatocellular carcinoma (HCC) is the most common type of liver cancer, and advanced patients often suffer from cancer pain associated with inflammatory and nociceptive factors. Cinobufagin, a steroid...
In silico studies into the therapeutic potential of organophosphorus compounds against Alzheimer's disease
Available online 17 September 2026
Alzheimer’s disease (AD) is the most prevalent form of dementia in the elderly and is characterized by a progressive decline in cognitive function. Therapeutic strategies for AD have largely been guided...
Zexieyin formula ameliorates hyperlipidemia by modulating lipid metabolism via the proto-oncogene tyrosine-protein kinase Src signaling
Available online 17 September 2026
To investigate the therapeutic effects of Zexieyin formula (ZY) on hyperlipidemia (HLP) and elucidate its underlying molecular mechanisms, with a focus on the proto-oncogene tyrosine-protein kinase...