Circadian rhythm disruption-related genes as potential diagnostic biomarkers in diabetic nephropathy: Integrated transcriptomic, single-nucleus, and molecular docking analyses
Available online 21 October 2026
Diabetic nephropathy (DN) is a major microvascular complication of diabetes. Circadian rhythm disruption (CRD) has been implicated in DN, but CRD-related diagnostic biomarkers and their underlying biological...
Circadian rhythm gene dysregulation in Alzheimer’s disease: An integrated transcriptomic analysis reveals novel therapeutic targets
Available online 20 October 2026
Circadian rhythm genes (CRGs) have been found to be involved in Alzheimer's disease (AD)....
Research progress of Icariin in the treatment of osteoarthritis
Available online 20 October 2026
Osteoarthritis (OA) is a degenerative joint disease characterized by chronic pain and activity limitation, which imposes a heavy physical and life burden on patients. Currently, clinical treatment of...
Majoon Sarakhs: A polyherbal Unani formulation with total phenolics, flavonoids, in vitro antioxidant activity, and in silico molecular modeling insights for drug discovery
Available online 19 October 2026
Majoon Sarakhs is a Unani polyherbal pharmacopoeia formulation used as an anthelmintic. Pronounced health-promoting potential was observed when various herbal drugs are combined hence this research...
Rational design of halogenated predicted autophagy modulators: network pharmacology and molecular dynamics reveal verapamil derivatives targeting AKT/mTOR and MAPK cascades
Available online 17 October 2026
The pharmacological modulation of autophagy is a promising therapeutic strategy for neurodegenerative disorders, cancer, and cardiovascular diseases. However, repurposed drugs such as verapamil often...
Panax notoginseng saponins ameliorate hyperglycemia-induced renal tubular epithelial cell injuries through activating farnesoid X receptor signaling to inhibit lipid peroxidation
Available online 17 October 2026
Diabetic nephropathy is a leading cause of end-stage renal disease, yet effective targeted therapies remain limited. Renal tubular epithelial injury is increasingly recognized as an important contributor...
Molecular mechanisms of the Longjin Tonglin Capsule in the treatment of LPS-induced prostatic inflammation: Network pharmacology and experimental verification
Available online 15 October 2026
Longjin Tonglin Capsule (LJTLC), an empirical formulation derived from traditional medicine, has been utilized in clinical practice for the treatment of Chronic Prostatitis/Chronic Pelvic Pain Syndrome...
Target-dependent binding and dynamic stabilization of novel pyrazole ligands toward EGFR and HER2: An integrated docking, molecular dynamics, and DFT investigation
Available online 15 October 2026
Epidermal growth factor receptor (EGFR) and human epidermal growth factor receptor 2 (HER2) are important therapeutic targets in cancer. Understanding how ligand structure and electronic properties...
Chronic low-grade inflammation in polyendocrine metabolic ovarian syndrome: Metabolic dysregulation and the emerging link with metabolic dysfunction associated steatotic liver disease
Available online 15 October 2026
PMOS is a complex condition of the endocrine system involving reproductive and metabolic disturbances such as insulin resistance, dyslipidemia, and chronic inflammation. The role of inflammation in...
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...