Ganoderic acid-loaded nano-lipidic carriers in hepatocellular carcinoma: A preclinical review of mechanisms and therapeutic potential
Available online 14 October 2026
Hepatocellular carcinoma (HCC) is a leading cause of cancer-related deaths, whereas the medical use of natural compounds is restricted by low aqueous solubility, rapid metabolism, poor bioavailability,...
QSAR-guided design, DFT, molecular docking, and ADMET prediction of novel thiazolidinone-based indole derivatives as potent α-glucosidase inhibitors
Available online 14 October 2026
Diabetes mellitus is a global metabolic disorder characterized by postprandial hyperglycemia, posing therapeutic challenges. Inhibiting α-glucosidase is an effective strategy for managing glucose levels....
Polydatin attenuates IL-4/TGF-β-induced bronchial epithelial cell injury by modulating copper homeostasis and cuproptosis via NRIP2/NRF2 axis
Available online 14 October 2026
Cuproptosis-induced bronchial epithelial cell (BEC) injury has been recently identified as a new regulator of airway remodeling under chronic asthma. Polydatin is a natural antioxidant agent; however,...
Integrated network pharmacology and experimental validation reveals that atractylenolide Ⅱ/Ⅲ from Atractylodes macrocephala Koidz. Alleviate LPS-induced trophoblast dysfunction by regulating PTGS2/IL6-mediated tube-like network formation
Available online 14 October 2026
Preterm birth (PTB) is a leading cause of perinatal morbidity and mortality with limited effective interventions. Atractylodes macrocephala Koidz. (AMK) has long been used for fetal protection in traditional...
BioScreen-QSAR: A modular low-code python framework for antimicrobial activity prediction and ligand-based virtual screening
Available online 12 October 2026
Antimicrobial resistance (AMR) poses an increasing global public health risk, creating an urgent need to identify new antibacterial agents rapidly. Quantitative structure–activity relationship (QSAR)...
Design, synthesis, computational evaluation, and in vitro cytotoxicity assessment of coumarin-3-carboxamide derivatives against HeLa cervical cancer cells
Available online 12 October 2026
Coumarins are privileged scaffolds in medicinal chemistry, exhibiting broad spectra of biological activities; including anticancer, anti-inflammatory, antioxidant, and antimicrobial effects. In the...
Study on the mechanism of acorus tatarinowii in the treatment of Alzheimer's disease based on network pharmacology, molecular docking and molecular dynamics simulation
Available online 12 October 2026
Acorus tatarinowii is a traditional Chinese medicine with potential therapeutic value for Alzheimer’s disease (AD). However, the active components responsible for its efficacy and the underlying mechanisms...
Sevoflurane alleviates myocardial fibrosis by targeting the YTHDF1/AXL/ferroptosis axis
Available online 9 October 2026
Myocardial fibrosis is a central pathological feature of multiple cardiovascular diseases progressing to heart failure. The molecular mechanisms underlying its development remain incompletely understood,...
Integrative clinical and in silico drug discovery study of Guishao Shengxue Decoction reveals immune–platelet modulatory targets in pediatric ITP
Available online 8 October 2026
Immune thrombocytopenia (ITP) is a common autoimmune bleeding disorder in children characterized by platelet destruction and immune dysregulation. Guishao Shengxue Decoction (GSD), a traditional Chinese...
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...
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...
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...