Geometric structure and electronic properties of phloroglucinol and its isomers
Available online 20 May 2026
As an important bioactive molecule, phloroglucinol (1,3,5-trihydroxybenzene) demands a precise understanding of its structural and electronic properties. In this work, a systematic study of phloroglucinol...
Human microbiome-driven antimicrobial resistance: Biological mechanisms, pharmacological considerations and next-generation therapeutic prospects
Available online 19 May 2026
Antimicrobial resistance (AMR) remains a serious global health challenge, threatening the effectiveness of existing antimicrobial therapies. Although resistance has traditionally been linked to antibiotic...
Spray on science: Revolutionizing topical drug delivery with film-forming systems
Available online 15 May 2026
Film-forming sprays (FFS) have emerged as advanced topical and transdermal drug delivery systems offering improved drug retention, enhanced bioavailability, and better patient compliance compared to...
The evolving role of novel anesthetic agents for obstetric and gynecological anesthesia: The multidimensional value from esketamine to dexmedetomidine
Available online 12 May 2026
Obstetric and gynecological anesthesia requires a delicate balance between maternal safety and fetal/neonatal health. Traditional anesthetic methods have limitations in analgesic efficacy, physiological...
Computational identification of novel DPP-4 inhibitors based on QSAR modeling, molecular docking, and molecular dynamics simulations
Available online 9 May 2026
Dipeptidyl peptidase-4 (DPP-4) inhibitors are important therapeutic agents for type 2 diabetes mellitus, and their efficacy depends on effective inhibition of DPP-4 enzymatic activity....
In silico–guided design of 2-methylchroman-3-yl formate derivatives targeting PanC as potential anti-tuberculosis agents
Available online 8 May 2026
Tuberculosis (TB) remains a major global health burden, exacerbated by prolonged therapy and rising drug resistance. Targeting pantothenate synthetase (PanC), an essential enzyme absent in humans, offers...
Correspondence on: “Bioinformatics and network pharmacology-based investigation of matrine’s therapeutic roles in breast cancer”
Available online 8 May 2026
This commentary reviews a study by Qu et al. on the potential mechanisms of matrine in breast cancer using bioinformatics and network pharmacology. While commending the systematic approach, the commentary...
Structure-based design of plant-based dual inhibitors targeting AURKA1 and HDAC2 as potential anticancer agents
Available online 8 May 2026
Cancer is a complex metabolic disorder marked by uncontrolled cell proliferation and resistance to conventional therapies, often due to non-selectivity and acquired drug resistance. Aurora kinase A...
Discovery of novel aminomethyl-piperidone derivatives as dipeptidyl peptidase-4 inhibitors
Available online 8 May 2026
DPP-IV inhibitors known as oral antidiabetic drugs manage type 2 diabetes by preventing the breakdown of incretin hormones, which help regulate blood sugar. The current study displayed the effectiveness...
Astaxanthin alleviates cerebral infarction by targeting MAPK14: insights from network pharmacology, Molecular Docking, and experimental validation
Available online 5 May 2026
Cerebral infarction (CI) is a serious cerebrovascular disease with high mortality, threatening patients’ lives and health. Astaxanthin (ATX) possesses exceptional antioxidant properties and exerts multiple...
Design and computational evaluation of novel 2,4-thiazolidinedione hybrids for potential anti-inflammatory activity
Available online 5 May 2026
The rising global burden of inflammatory disorders highlights the urgent need for novel anti-inflammatory agents with improved efficacy and reduced adverse effects. Thiazolidin-2,4-dione (2,4-TZD),...
Shenqinlong Qingfei Peiyuan Keli alleviates inflammation, macrophage autophagy and M1 polarization via inhibiting HDAC2-mediated ULK1 deacetylation in pneumococcal pneumonia
Available online 1 May 2026
Pneumococcal pneumonia is the most frequent diagnosis in hospitalized patients with acquired immunodeficiency syndrome due to immunodeficiency. Drugs to alleviate the suffering of this population are...
Biomimetic HCT116 membrane-cloaked nanoplatform for potentiated chemo-immunotherapy of colorectal cancer: Homologous targeting and immunogenic microenvironment remodeling
Available online 29 April 2026
Oxaliplatin (OXP) resistance and an immunosuppressive microenvironment are major hurdles in colorectal cancer (CRC) treatment. This study developed a biomimetic "Trojan Horse" nanoplatform (CCM@CONPs)...
Synthesis of new metacetamol azo derivatives and assessment of their antibacterial and pharmacological potential
Available online 22 April 2026
Metacetamol, a regioisomer of paracetamol known for its significantly lower toxicity, remains largely underexplored in medicinal chemistry despite its potential as a safer therapeutic scaffold. While...
c-di-AMP analogs as allosteric inhibitors against tuberculosis: A 500 ns molecular dynamics study
Available online 19 April 2026
The emergence of multidrug- and extensively drug-resistant tuberculosis remains a major global health challenge. Current therapies are limited by long treatment durations, toxicity, and limited efficacy,...
Computational strategies for drug discovery in neurodegeneration: Targeting Alzheimer’s and Parkinson’s disease
Available online 18 April 2026
Neurodegenerative diseases such as Alzheimer’s and Parkinson’s remain among the most pressing global health challenges, with more than 50 million people affected worldwide and no curative therapies...
Multitarget mechanism of berberine against cervical cancer: An integrated study of network pharmacology and molecular docking
February 2026
To investigate the potential targets and molecular mechanisms of berberine in the treatment of cervical cancer via an integrated network pharmacology and molecular docking approach, providing a theoretical...
Structure-based drug designing and pharmacological profiling of Withanolide A as potential EGFR inhibitors for glioblastoma treatment
February 2026
Glioblastoma (GBM) remains the most aggressive and lethal form of primary brain tumor, characterized by a poor prognosis and limited therapeutic options. Among the molecular targets under investigation,...
Network pharmacology and machine learning-driven virtual screening with dynamic simulations of natural compounds for glioblastoma
February 2026
Glioma progression is driven by dysregulated signaling networks, including CDK4-Cyclin D3, PI3K-Akt, and EGFR pathways....
Advances in stem cell therapy, nanomedicine, multi-omics, and artificial intelligence–assisted strategies for the treatment of lung injury and pulmonary fibrosis
February 2026
Lung injury (LI) and pulmonary fibrosis (PF) are major causes of chronic respiratory failure, characterized by alveolar epithelial damage, persistent inflammation, and excessive extracellular matrix...
Bioinformatics and network pharmacology-based investigation of matrine’s therapeutic roles in breast cancer
February 2026
Breast cancer (BC) stands out as a leading malignancy in female populations, exhibiting a gradual global increase in cases. Matrine (MAT), a bioactive alkaloid derived from traditional Chinese medicine...
Benzimidazole derivatives as kinase inhibitors: Synthetic strategies, and therapeutic prospects in cancer
February 2026
The benzimidazole framework is an important heterocyclic pharmacophore in medicinal chemistry, particularly recognised for its structural bioisosterism with purine nucleotides. This resemblance enables...
Evolution-based fragment growth protocol for design of potent RsmD inhibitors in mycobacterium tuberculosis
February 2026
Tuberculosis (TB), caused by Mycobacterium tuberculosis (M.tb), has persisted for thousands of years, adapting to diverse environmental and immunological stressors. The persistence of latent M.tb infections...
Exploring MD-LOVIs, DIVATI and DRAGON descriptors for thermolysin inhibition modeling
February 2026
Currently, thousands of molecular descriptors and various software for their calculation have been defined. However, their utility is often associated with the biological problem being modeled....
Camptothecin inhibits HCC progression via modulating MMP9 expression
February 2026
Hepatocellular carcinoma (HCC) is the most common primary malignant liver cancer and a leading cause of cancer-related deaths worldwide. Camptothecin (CPT), a cytotoxic alkaloid, inhibits cancer cell...