Molecular recognition of piperidine derivatives as MOR modulators
Available online 22 August 2026
Pain is a naturally unpleasant sensation, and opioids, mainly morphine and its derivatives, have been used for decades to ease it through activation of the μ-opioid receptor (MOR). The piperidine ring,...
Combating antimicrobial resistance: Exploring new scaffolds and mechanistic insights
Available online 20 August 2026
Antimicrobial resistance (AMR) has emerged as a critical global health threat, compromising the effectiveness of existing antimicrobial therapies and contributing to increased morbidity, mortality,...
CardioSafe: An open-source three-branch fusion model for hERG cardiotoxicity prediction with explainable atom-level attribution
Available online 19 August 2026
hERG potassium channel blockade is a leading cause of drug-induced cardiotoxicity and late-stage clinical attrition, accounting for up to one-third of Phase III trial failures. Existing free computational...
In silico exploration of Syzygium aromaticum bioactive compounds targeting the cancer-associated protein LKB1
Available online 18 August 2026
Breast cancer is one of the leading causes of cancer-related mortality worldwide. Mutations in the tumor suppressor protein liver kinase B1 (LKB1) have been implicated in breast cancer progression,...
Discovery of highly potent and metabolically stable Gliocidin derivative for the treatment of glioblastoma
Available online 18 August 2026
Glioblastoma multiforme (GBM) is the most common and malignant primary brain tumor in the central nervous system. Gliocidin has been identified as a new anti-GBM agent in a previous report, but its...
Nanotechnology-enabled pharmaceuticals and biomaterials: Innovations in drug delivery, theranostics, and clinical translation
Available online 17 August 2026
Nanotechnology has transformed modern medicine by addressing critical challenges in drug delivery, diagnostics, and biomaterials engineering. The integration of nanoscale materials into pharmaceutical...
Molecular interactions with bovine serum albumin, antibacterial activity, and photophysical characterization of 4-thioxo chromen-2-one derivatives: Integrated biophysical and computational analysis
Available online 16 August 2026
The functional profile of 4-thioxo chromen-2-one analogues, including antimicrobial efficacy, serum protein binding, and photophysical properties, remains largely unexplored despite the pharmacological...
Integrated analysis of network pharmacology, machine learning, and cell experiments revealed the mechanism by which Neoastilbin (a component of Xiaobi Pill) alleviates rheumatoid arthritis in vitro via targeting the MMP13/NF-κB pathway
Available online 16 August 2026
In recent years, various Chinese medicines have been widely applied in the treatment of rheumatoid arthritis (RA). This study integrated network pharmacology, machine learning, and cell experiments,...
GC–MS profiling, molecular modeling, and pharmacological evaluation of a polyherbal formulation of Curcuma longa, Zingiber officinale, and Allium sativum against Plasmodium berghei
Available online 16 August 2026
Curcuma longa (turmeric), Zingiber officinale (ginger), and Allium sativum (garlic) are widely used in traditional medicine, often in combination, for the management of febrile illnesses, including...
Copper indium selenium nanozyme for atherosclerosis therapy by redox rebalancing and senescence suppression
Available online 15 August 2026
Atherosclerosis is a leading cause of cardiovascular morbidity and mortality. It is initiated by endothelial injury and progresses through persistent oxidative stress, endothelial senescence, and macrophage...
Desvenlafaxine loaded transferosome for enhanced brain drug delivery: In-vitro characterization, radiolabeling and in-vivo biodistribution studies
Available online 15 August 2026
This study aimed to evaluate the potential of transferosome-based nanocarriers for enhancing brain delivery of desvenlafaxine (DSV). Improving central nervous system uptake of antidepressants remains...
Design and synthesis of an anthracene-chalcone derivative as a novel carbonic anhydrase II inhibitor: A combined DFT, molecular docking and dynamic simulation study
Available online 15 August 2026
Anthracene and chalcone-based derivatives possess diverse pharmacological properties; however, comprehensive studies integrating their synthesis, structural characterization, quantum chemical investigation,...
Design, synthesis, and biological insights of a novel imidazole-based heterocycle: A combined spectroscopic and DFT approach
Available online 15 August 2026
A new imidazole-based heterocycle, 4-(2-(2-(4-isopropylphenyl)-4,5-diphenyl-1H-imidazol-1-yl)ethyl)morpholine, was synthesized via a one-pot multicomponent reaction and its structure was confirmed by...
Zafirlukast exerts anti-tumor effects in colorectal cancer by targeting CysLTR1 to suppress PIK3AP1/PI3K/AKT signaling
Available online 15 August 2026
Colorectal cancer (CRC) remains one of the most prevalent malignancies worldwide with high mortality, largely due to local recurrence and distant metastasis. Cysteinyl leukotriene receptor 1 (CysLTR1)...
Benchmarking molecular fingerprints and vector embeddings for predicting indoleamine and tryptophan-2,3-dioxygenase inhibition selectivity
Available online 15 August 2026
Indoleamine and Tryptophan 2,3-dioxygenase (IDO/TDO) are crucial immunosuppressive enzymes in cancer immunotherapy. This study aimed to systematically benchmark the predictive utility of diverse molecular...
ANKRD30A (NY-BR-1): current evidence, biological functions, and translational potential in cancer, immunity, and reproductive biology
Available online 15 August 2026
ANKRD30A (Ankyrin Repeat Domain 30 A), also known as NY-BR-1, is a tissue-restricted gene initially identified as a breast cancer-associated antigen and later classified as a cancer-testis antigen due...
Molecular docking-guided target identification: Formononetin targets ALOX15 to ameliorate IL-13-induced inflammation, ferroptosis and pyroptosis in nasal epithelial cells
Available online 11 August 2026
Allergic rhinitis (AR) is a prevalent chronic inflammatory disease of the nasal mucosa characterized by elevated levels of T helper 2 cytokines, particularly interleukin-13 (IL-13). Formononetin (FMNT)...
Baicalin ameliorates interleukin-1β-induced inflammation, apoptosis, oxidative stress, and extracellular matrix degradation by regulating COL1A2 expression in chondrocytes
Available online 11 August 2026
Osteoarthritis (OA) is a prevalent degenerative joint disorder characterized by progressive cartilage destruction. Interleukin-1β (IL-1β) is a pivotal pro-inflammatory cytokine that drives OA pathogenesis...
Machine learning-driven identification and molecular docking prediction of core therapeutic targets of Baoyuan Danshen Xiefei Decoction in chronic heart failure
Available online 11 August 2026
Chronic heart failure (CHF), a life-threatening complex syndrome, remains a clinical challenge with persistently unmet therapeutic needs. Although the modified Baoyuan Danshen Xiefei Decoction (BDXD)...
Network pharmacology combined with molecular docking and molecular dynamics simulation to analyze the pharmacological mechanisms of Xueshuantong injection in the treatment of fracture
Available online 8 August 2026
As a common clinical orthopedic injury, the healing process of fracture involves a complex molecular regulatory network. Xueshuantong injection (XI) containing (Ginsenoside Rb1, Ginsenoside Rg1, and...
Persistent andexanet thromboembolic signals among reversal agents in FAERS
Available online 6 August 2026
Idarucizumab, andexanet alfa, and four-factor prothrombin complex concentrate (4F-PCC) are the principal strategies for anticoagulant reversal. In December 2025, andexanet alfa was withdrawn from the...
Novel bis-pyrano[2,3-c]pyrazoles as potential antidiabetic agents: Synthesis, biological evaluation, and computational insights
Available online 4 August 2026
Type 2 diabetes mellitus (T2DM) remains a major global health concern, necessitating the development of safer and more effective therapeutic agents. Pyrano[2,3-c]pyrazole derivatives have emerged as...
Screening of key genes associated with trigeminal neuralgia and experimental study on topiramate targeting CA2 for anti-neuroinflammatory and anti-oxidative effects in LPS-induced human microglia
Available online 3 August 2026
Trigeminal neuralgia (TN) is a severe neurological pain condition affecting the quality of human life. The purpose of this research was to screen the key genes and search for candidate drugs, and elucidate...
Expression of ZNF521 in glioma and its role in promoting temozolomide resistance by regulating tumor cell stemness
Available online 3 August 2026
The current study investigated the expression pattern and clinical significance of zinc finger protein 521 (ZNF521) in patients with glioma and effects of ZNF521 knockdown on glioma cell growth, tumorsphere-forming...
In-silico evaluation of zeaxanthin and riboflavin from moringa oleifera as potential insulin receptor modulators for diabetes management
Available online 28 July 2026
Diabetes mellitus represents a metabolic disorder characterized by persistent insulin resistance. Standard synthetic medications produce adverse side effects and elevate healthcare costs. This situation...