Novel 4-(pyrimidin-5-yl)benzaldehyde based α-acyloxy amides via optimized Passerini reaction: In vitro COX inhibition and computational validation
Available online 6 July 2026
Cyclooxygenase (COX) enzymes play a key role in the biosynthesis of prostaglandins that mediate pain and inflammation. The overexpression of COX-2 has been linked to several pathological conditions,...
Design and synthesis of quinazolinone-thiazole hybrids as potential antimicrobial agents: In Silico approaches and In vitro biological evaluation
Available online 6 July 2026
Due to the inefficiency of antimicrobial drugs, several efforts have been conducted to develop novel quinazolinone-thiazole hybrids to treat microbial infections. In synthetic studies of quinazolinones,...
Design, synthesis, and molecular docking of dihydropyrimidine-schiff base derivatives as potential EGFR/Bcl-2 inhibitor candidates
Available online 3 July 2026
Cancer remains a major global health challenge characterized by uncontrolled cell proliferation, necessitating the development of novel targeted therapeutic agents with improved predicted interaction...
Machine learning and molecular docking identify the anti-tumor activity of lobetyolin in non-small cell lung cancer by targeting the oncogenic factor GART
Available online 1 July 2026
Lobetyolin, a bioactive polyacetylene, has demonstrated anti-tumor potential against various cancer types, including non-small cell lung cancer (NSCLC). This study aimed to elucidate the detailed molecular...
Molecular mechanisms of renoprotection and safety profile of Salvia miltiorrhiza (Danshen)
Available online 1 July 2026
Chronic kidney disease (CKD), affecting 10–15% globally, represents a major public health burden exacerbated by diabetes, hypertension, and aging populations. Current treatments (e.g., renin-angiotensin...
Antiviral agents: A journey through time to discover new uses and advancements
Available online 1 July 2026
Viruses are microscopic infectious agents composed of nucleic acid enclosed within a protein coat and are not visible to the naked eye. Viral infections, including those caused by HIV, influenza, respiratory...
The multi-phenotype genome-wide association study and integrated transcriptome analysis identified key genes for sarcopenia and nominated Buspirone as a potential repurposing candidate
Available online 30 June 2026
Sarcopenia is characterized by progressive loss of skeletal muscle mass and function, but the current diagnosis relies mainly on functional tests and imaging. This study aimed to identify genetically...
A taurine metabolism–related gene signature for prognostic stratification and prediction of immunotherapy response in acute myeloid leukemia
Available online 30 June 2026
Taurine participates in redox and immune regulation, but the role of taurine metabolism–related genes (TMRGs) in acute myeloid leukemia (AML) is unclear. We aimed to define TMRG patterns in AML and...
A computational insight into the bioactivity of the phytochemical angustine in multi-targeting six major targets of Alzheimer’s disease
Available online 25 June 2026
Alzheimer’s disease (AD) is a neurodegenerative disorder of the brain and is the most prevalent form of dementia. It is predicted to affect approximately 139 million people worldwide by 2050. The current...
Discovery of anti-rheumatoid arthritis active components from Salvia miltiorrhiza and their potential dual "Anti-inflammatory and Cardiovascular Protective" mechanisms via a multi-scale computational strategy
Available online 24 June 2026
Rheumatoid arthritis (RA) is a chronic autoimmune disease characterized by articular inflammation and a significantly increased risk of cardiovascular disease (CVD) comorbidities. Discovering dual-action...
Potential mechanisms underlying kaempferol-promoted osteoblast proliferation and osteogenic differentiation: A network pharmacology and experimental validation study
Available online 24 June 2026
Osteoporosis (OP) is an age-related condition that primarily affects middle-aged and elderly individuals, which increases the risk of fractures and reduces quality of life. The therapeutic potential...
Evaluation of the medicinal properties of Solanum nigrum L.: A composite herb with potential health benefits
Available online 24 June 2026
Solanum nigrum L., a potent medicinal herb commonly known as Makoi or black nightshade, belongs to the family Solanaceae, exhibiting wider distribution from tropics to temperate....
Discovery of novel GLUT1 inhibitors for lung cancer therapy via structure-based virtual screening and molecular dynamics simulations
Available online 24 June 2026
Glucose transporter 1 (GLUT1) is closely associated with tumor glucose metabolism and is a potential therapeutic target for lung cancer....
Biohybrid nanocarriers for precision drug delivery: Integrating biological interfaces with synthetic nanotechnology for targeted and responsive therapeutics
Available online 24 June 2026
Biohybrid nanocarriers have emerged as an advanced platform in precision drug delivery by integrating biological interfaces with synthetic nanotechnology to enhance targeting efficiency and therapeutic...
Role of acetylcholinesterase inhibitors in the management of Alzheimer's disease
Available online 24 June 2026
Alzheimer's disease, a neurodegenerative disorder, necessitates improved treatment options due to limitations and side effects of current acetylcholinesterase inhibitors (AChEIs)....
Based on network pharmacology, molecular docking and experimental verification, the research on the mechanism of action of Jianpi Xiaoshi Tang in treating pediatric anorexia syndrome was conducted
Available online 23 June 2026
Infantile anorexia (IA) is a common eating disorder in infants and young children. Jianpi Xiaoshi Tang (JPXST), a traditional Chinese herbal formula, plays a key role in treating IA, but its mechanism...
Calcium-dependent neurotoxicity of lidocaine: Mechanistic insights and future directions
Available online 23 June 2026
Nanodelivery systems for brain-targeted delivery of traditional chinese medicine bioactives in neurodegenerative diseases: Therapeutic mechanisms, translational challenges, and ethical perspectives
Available online 23 June 2026
Neurodegenerative diseases (NDDs) pose a severe global healthcare burden due to progressive neurodegeneration and limited therapeutic options. The blood-brain barrier (BBB) is a major obstacle limiting...
T cell activation and TCRs as an immunotherapeutic approach in cancer
Available online 23 June 2026
Over time, traditional approaches to cancer treatment have become inadequate. In addition, these treatment approaches have significant challenges in terms of patient comfort. In this respect, approaches...
Integrated experimental and computational investigation of 4-quinolone hybrids as promising antihistaminic candidates for allergic asthma
Available online 23 June 2026
Histamine plays a critical role as a mediator in allergic asthma. To target this pathway, a series of 4-quinolone hybrids was designed by combining two pharmacophores, quinolone and piperazine, to inhibit...
Ivermectin B1a sensitizes TNBC cells to cyclophosphamide therapy in vitro by targeting PITRM1/SLC7A11-mediated ferroptotic pathway
Available online 22 June 2026
Cyclophosphamide (CTX) resistance remains a major clinical challenge in the treatment of breast cancer (BRCA), particularly in triple-negative breast cancer (TNBC). Ivermectin B1a (IVM-B1a), the active...
Integrating bioinformatics and experimental validation identifies MELK as a key target of Daurisoline against hepatocellular carcinoma
Available online 22 June 2026
Daurisoline (DS), a natural alkaloid, shows promise against hepatocellular carcinoma (HCC), but its precise molecular targets and mechanisms remain incompletely understood. This study aimed to investigate...
Ligand-based pharmacophore modelling, molecular docking, and molecular dynamic studies of VEGFR2 inhibitors
Available online 30 May 2026
Vascular endothelial growth factor receptor-2 (VEGFR-2) is one of the main factors that facilitate the formation of new blood vessels in tumours and has been recognized as a target for treatment of...
Computational strategies for drug discovery in neurodegeneration: Targeting Alzheimer’s and Parkinson’s disease
March 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...
c-di-AMP analogs as allosteric inhibitors against tuberculosis: A 500 ns molecular dynamics study
March 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,...