2026 to Date
| The MEK–RAF molecular glue IK-595 has potent antitumor activity across RAS/MAPK pathway-altered cancers Nature Cancer (2026) doi |
| Novel FGFR4-Targeting Peptide for Single-Photon Emission Computed Tomography Imaging in Hepatocellular Carcinoma Journal of Medicinal Chemistry (2026) doi |
| Diastereomeric Branched-Ester dBET1 Analogs Exhibit Conformation-Dependent Differences in Passive Membrane Permeability Journal of Medicinal Chemistry (2026) doi |
| Tunable Biased Signaling of the Angiotensin II Type 1 Receptor for Inotropy via C-Terminal Peptide Engineering and Allosteric Site Targeting Journal of Medicinal Chemistry (2026) doi |
| Discovery and Characterization of a First-In-Class HCK/BTK PROTAC DFCI-002-06 for the Treatment of MYD88 Mutated B Cell Malignancies Journal of Medicinal Chemistry (2026) doi |
| Discovery of Histone Deacetylase 8-Specific Proteolysis-Targeting Chimeras with Anticancer Activity against Hematological Malignancies Journal of Medicinal Chemistry (2026) doi |
| Charting the Evolving Landscape of Kinase Hinge-Binding Chemotypes Beyond Flatland: A Systematic Analysis and Opportunities for sp3-Rich Binders European Journal of Medicinal Chemistry (2026) 118595 doi |
| Directed evolution of an NAD-preferring shikimate dehydrogenase mutant for enhanced catalytic efficiency International Journal of Biological Macromolecules 341 (2026) 150336 doi |
| Deep learning-guided discovery of IL23/IL23R macromolecular inhibitors: An integrative framework combining virtual screening and experimental validation International Journal of Biological Macromolecules (2026) 150581 doi |
| AI-guided integrative discovery of PD-1/PD-L1 interface inhibitors through multiscale modeling and experimental validation International Journal of Biological Macromolecules (2026) 150080 doi |
| Directed evolution of shikimate dehydrogenase to improve non-natural cofactor preference International Journal of Biological Macromolecules 337 (2026) 149470 doi |
| A comprehensive evaluation of advanced methods for identifying structural alerts using extensive toxicity data Journal of Cheminformatics (2026) doi |
| The translation factor eIF4E is a key mediator of doxorubicin resistance: insights from a triple-negative breast cancer model Scientific Reports (2026) doi |
| A droplet microfluidics-based platform for generating target-specific, natively-paired immune libraries and identifying potent and developable antibodies Scientific Reports (2026) doi |
| 2'-Nitroflavone targets PARP1 and alters cytoskeleton to inhibit triple-negative breast cancer progression Scientific Reports (2026) doi |
| Discovery of thiadiazole-based small-molecule inhibitors of SARS-CoV-2 spike-ACE2 interaction through integrated computational prediction and experimental validation Scientific Reports (2026) doi |
| Adenine nucleotides as potent and selective GPR17 modulators Bioorganic Chemistry 171 (2026) 109567 doi |
| L-tetrahydropalmatine attenuates methamphetamine-induced pulmonary vascular remodeling via CaSR-BMP2/mTOR signaling Bioorganic Chemistry 169 (2026) 109418 doi |
| Computational and Experimental Verification of Cabozantinib Targeting DDX11 to Inhibit DNA Damage Repair in Liver Cancer ACS Omega (2026) doi |
| Structure-Guided Design of Benzothiazole and Benzimidazole-Based Urea Derivatives Curtailing Oncogenic Signaling via Concurrent Inhibition of VEGFR-2, EGFR, and c-Met ACS Omega (2026) doi |
| Targeting Mycobacterium tuberculosis: The Role of Alkyl Substitution in Pyrazinamide Derivatives ACS Omega (2026) doi |
| Benzo[f]chromene Derivatives as Cytotoxic Agents: Design, Synthesis, Molecular Docking, and ADMET ACS Omega (2026) doi |
| Synthesis and mechanistic exploration of novel oxadiazole–thiadiazinone frameworks: DFT, pathway-oriented docking and enzyme kinetics targeting diabetes mellitus Journal of Molecular Structure 1350 (2026) 144028 doi |
| Synthesis, In Vitro Urease Inhibition, ADMET Profiling, and Molecular Docking of Anthranilamide-Linked Benzamides Journal of Molecular Structure (2026) 145376 doi |
| Structure-based discovery of novel TAOK3 inhibitor via virtual screening, molecular dynamics simulations, and MM/GBSA analysis Journal of Molecular Graphics and Modelling 144 (2026) 109286 doi |
| Targeting HDAC3 dynamics: Allosteric role of Phe200 in inhibitor binding and breast cancer therapy Journal of Molecular Graphics and Modelling 142 (2026) 109226 doi |
| A Chiral Hydrogel Accelerates Wound Healing via the Lactylation of Ring Finger Protein 123 ACS Applied Materials & Interfaces (2026) doi |
| Unveiling the Transgalactosylation Switch of a GH42 β-Galactosidase from the Infant Isolate Bifidobacterium breve DSM20213 ACS Catalysis (2026) doi |
| Defining the Mechanism of Action and Resistance of New Mycobacterium abscessus MmpL3 Inhibitors ACS Chemical Biology (2026) doi |
| A Dual Approach To Combat Alzheimer’s Disease through Concomitant hBChE Inhibition and S1R Activation ACS Chemical Neuroscience (2026) doi |
| Design of a Targeted Covalent Probe to Interrogate the DNA Polymerase Activity of Polθ ACS Medicinal Chemistry Letters (2026) doi |
| Target Class Repurposing Across Membrane Transporter Families Provides Privileged Ligands to Address Specific and Undruggable Pharmacological Targets ACS Pharmacology & Translational Science (2026) doi |
| Preclinical Evaluation of Rationally Designed Peptide-NIRF Probe for c-Met Positive Liver Cancer Imaging-Guided Surgery Analytical Chemistry (2026) doi |
| Analysis of Ibuzatrelvir’s Activity Against SARS-CoV-2 Circulating Variants and In Vitro Resistance Mutations Antiviral Research (2026) 106352 doi |
| Comprehensive Molecular Docking and Molecular Dynamics Reveal Inhibitors of HER2 L755S, T798I, and T798M based on a Large Database of Curcumin Derivatives Asian Pacific Journal of Cancer Prevention 27 (1) (2026) 265-279 doi |
| Structural and molecular characterization of a small-molecule TNF-α–TNFR1 inhibitor modulating cell death signaling Biochemical Pharmacology 246 (2026) 117727 doi |
| ACE1-targeting peptide Acein ameliorates UV-induced skin damage and aging in vivo and in vitro via downregulation of the pro-aging factor CLEC4G Biochemical Pharmacology 243 (2026) 117542 doi |
| Structural characterization of a L-dehydroascorbic acid–L-homocysteine thiolactone reaction product: Intracellular formation in neuronal cells Biochimica et Biophysica Acta (BBA) 1870 (1) (2026) 130882 doi |
| Development and Evaluation of [68Ga]Ga-FA-PSMA: A Folic Acid-Conjugated PSMA-Targeting Radiotracer for Enhanced PET Imaging of Prostate Cancer Bioconjugate Chemistry (2026) doi |
| DAT-delivered astaxanthin reprograms adipogenesis through RhoGDI1 dephosphorylation at Ser174 and RhoA/FAK/ERK1/2 cascade suppression Biomaterials 329 (2026) 123979 doi |
| Conformational restriction of hinge carboxamide leading to potent lactam-based PKMYT1 inhibitors Bioorganic & Medicinal Chemistry 135 (2026) 118582 doi |
| Sequence-dependent RNA cleavage by the 8–17 DNAzyme: Identification of preferred tetranucleotide motifs Bioorganic & Medicinal Chemistry 134 (2026) 118520 doi |
| Discovery of a macrocyclic FAK inhibitor GZD-257 for treatment of glioblastoma Bioorganic & Medicinal Chemistry Letters 130 (2026) 130424 doi |
| Repurposing SGLT2 and DPP-4 inhibitors for mild cognitive impairment in type 2 diabetes mellitus: Insights from proteomics, target prediction and molecular docking British Journal of Pharmacology n/a (n/a) (2026) doi |
| Matsupexole: A novel nonergot dopamine receptor agonist with sustained efficacy in a rat model of Parkinson's disease and limited off-target activity British Journal of Pharmacology n/a (n/a) (2026) doi |
| Tryptophan metabolic gatekeeping in epithelial repair: GPR35-KLF5 circuitry decodes mucosal damage signals for repair programming Cell Death & Disease 17 (1) (2026) 25 doi |
| Fe(III)-Salicylhydroxamic Acid Complex as a Potential Therapeutic Agent: Synthesis, Kinetic Evaluation, and Molecular Targeting in Hepatocellular Carcinoma Chemical Physics Impact (2026) 101013 doi |
| Bioaccumulation of PFOS Isomers in Transporter Proteins Chemical Research in Toxicology (2026) doi |
| Structural diversity of aldehydes determines covalent versus non-covalent inhibition mechanisms against steroid 5α-reductase type 1: Species-specific differences and preliminary structure-activity relationships Chemico-Biological Interactions 424 (2026) 111888 doi |
| Design, Synthesis, and Evaluation of Hydrazide-Based VEGFR-2 Inhibitors With Antiangiogenic Potential ChemistrySelect 11 (2) (2026) e04783 doi |
| Tailored pyrrole-based imidazothiazole scaffolds: Synthetic elaboration, enzyme kinetic profiling and DFT-guided molecular docking toward Antidiabetic therapeutics Computational Biology and Chemistry 122 (2026) 108920 doi |
| Molecular dynamics study of M-Trifluoromethyl diphenyl diselenide binding to the μ-opioid receptor: A computational perspective on morphine-induced tolerance Computational Biology and Chemistry 120 (2026) 108659 doi |
| Integrated Analysis and Functional Validation Reveal KCNQ1 Tumor Suppressor Targeting by Dahuang Zhechong Pills via Cuproptosis Modulation in Colorectal Cancer Computational Biology and Chemistry (2026) 108927 doi |
| Action mechanism of Qianlie Xiaozheng decoction against prostate cancer: network pharmacology, molecular docking, and molecular dynamics simulations Computer Methods in Biomechanics and Biomedical Engineering (2026) 1-12 doi |
| Characterizing p53 structural insights of variants in vertebrates that interfere its regulatory interaction with Mdm2 Developmental & Comparative Immunology (2026) 105554 doi |
| A case study on hybrid machine learning and quantum-informed modelling for solubility prediction of drug compounds in organic solvents Digital Discovery (2026) doi |
| Mathematical and Artificial Intelligence Techniques in Modern Drug Discovery: A Review Drug Development Research 87 (1) (2026) e70212 doi |
| Pharmacological Evaluation of Novel N- and C-Modified Peptide Analogues of VV-hemorphin-5 and VV-hemorphin-7 as Potential Agents With Anti-Seizure Activity Drug Development Research 87 (1) (2026) e70209 doi |
| Based on the umami-transformer machine learning model: Screening of umami peptides from ultrasound-assisted enzymatic hydrolysis of shiitake mushrooms and study on their flavor mechanism Food Research International 228 (2026) 118379 doi |
| Integrative discovery of novel antioxidant peptides from bovine hide via peptidomics-guided molecular simulation, quantum chemistry, and experimental validation Food Research International 226 (2026) 118196 doi |
| (Pro)renin receptor (PRR) exacerbates diabetic cardiomyopathy by suppressing LRRK2-Mediated mitophagy and promoting senescence Free Radical Biology and Medicine 246 (2026) 442-455 doi |
| Antigen binding triggers long-range conformational changes in monoclonal antibodies Frontiers in Immunology 16 (2026) doi |
| A nitrogen-deprivation-activated gene promotes oil production in an oleaginous microalga Nannochloropsis oceanica Industrial Crops and Products 239 (2026) 122553 doi |
| Molecular and functional characterization of a novel Toll-like receptor 9-specific DNA aptamer with therapeutic potential International Immunopharmacology 172 (2026) 116134 doi |
| PTPN22 Dephosphorylates CBL to Inhibit PD-L1 Ubiquitination and Drive Immunosuppression in Renal Cell Carcinoma International Journal of Biological Sciences 22 (2) (2026) 663-683 doi |
| Improvement of the Intestinal Absorption of Dihydroquercetin (DHQ) by Flavonoids via Inhibiting P-Glycoprotein (P-gp)-Mediated Efflux in P-gp Overexpressed KB/MDR1 Cells and Caco-2 Monolayers Journal of Agricultural and Food Chemistry (2026) doi |
| Identification of a peptide inhibitor disrupting the PCSK9-LDLR interaction via pharmacophore-based virtual screening, molecular dynamics simulations and in vitro/vivo evaluation Journal of Enzyme Inhibition and Medicinal Chemistry 41 (1) (2026) 2610849 doi |
| Discovery of novel and highly potent XIAP-targeted peptide inhibitors using virtual screening Journal of Enzyme Inhibition and Medicinal Chemistry 41 (1) (2026) 2613518 doi |
| Identification of novel HIF2α inhibitors: a structure‐based virtual screening approach Journal of Enzyme Inhibition and Medicinal Chemistry 41 (1) (2026) 2606435 doi |
| From bench to brain: novel thieno-oxazine hybrids as potent pleiotropic anti-Alzheimer’s agents with in vivo/in vitro validation and in silico insights Journal of Enzyme Inhibition and Medicinal Chemistry 41 (1) (2026) 2598741 doi |
| Divergent roles of crassifolin B and cyperenoic acid from Gentiana kurroo in regulating adipocyte differentiation in 3T3-L1 cells through PPARγ and MAPK pathways Journal of Ethnopharmacology 357 (2026) 120923 doi |
| Polypyridyl Ru(II) tamoxifen analogues: Estrogen receptor-targeted dual photodynamic and chemotherapeutic agents Journal of Inorganic Biochemistry 277 (2026) 113202 doi |
| Imeglimin ameliorates MASLD by targeting PEN2 to activate AMPK pathway Metabolism 175 (2026) 156458 doi |
| METTL1-mediated m7G methylation of FoxO1 regulates lipid metabolism in metabolic dysfunction-associated fatty liver disease Metabolism 174 (2026) 156420 doi |
| Nonspecific Cellular Interactions Are a Key Determinant in the Disposition of Fc-Fused Proteins Molecular Pharmaceutics (2026) doi |
| Bio-Orthogonal Chemistry-Based Strategy to Turn-OFF CRISPR-Cas9 Activity in Solution and Live Cells NAR Molecular Medicine (2026) ugag008 doi |
| Identification of enzymatically modified isoquercitrin as a therapeutic lead for myotonic dystrophy type 1 NAR Molecular Medicine (2026) ugag007 doi |
| Exploring the mechanism of Cucurbitacin B against myocardial ischemia reperfusion injury based on network pharmacology and experimental validation Naunyn-Schmiedeberg's Archives of Pharmacology (2026) doi |
| In silico and in vitro investigations of novel Siglec-1 inhibitors in a microglial cell model Naunyn-Schmiedeberg's Archives of Pharmacology (2026) doi |
| Synthesis and cytotoxicity of novel cyanochalcones: induction of cell cycle arrest, apoptosis, and autophagy in HEP2 and MCF-7 cells Naunyn-Schmiedeberg's Archives of Pharmacology (2026) doi |
| Causal relationship between circadian rhythm-related genes expression and spinal disorders: systematic druggable genome-wide Mendelian randomization analysis and virtual screening Naunyn-Schmiedeberg's Archives of Pharmacology (2026) doi |
| H3RESCA chelator-enabled [18F]AlF labeling: An optimized temperature-resilient platform for PSMA-targeted PET tracers in prostate cancer Nuclear Medicine and Biology (2026) 109603 doi |
| Synthesis of arecoline benzyl ester derivatives and investigation of insecticidal mechanism against Aedes aegypti Pest Management Science n/a (n/a) (2026) doi |
| Virtual screening and activity evaluation of novel ecdysone analogues targeting overlapping binding pockets in Lepidoptera ecdysone receptor Pesticide Biochemistry and Physiology 216 (2026) 106723 doi |
| Assessment of resistance risk and molecular basis of bixafen in Alternaria alternata causing early blight of potato in China Pesticide Biochemistry and Physiology 216 (2026) 106735 doi |
| Graveoumarins A–C: chiral resolution, absolute configuration, and anticoagulant/anti-inflammatory activities of 3′-methyl-3′-butenyl coumarins from ruta graveolens L Pharmaceutical Biology 64 (1) (2026) 17-26 doi |
| Inhibition of influenza A virus infection by natural isoquinoline alkaloid neferine targeting virus nucleoprotein Phytomedicine (2026) 157873 doi |
| Synthesis and In Silico Studies of New Tetrahydrobenzo[b]Thiophenes and Heteroannulated Candidates as Antiproliferative Agents Polycyclic Aromatic Compounds (2026) 1-20 doi |
| Design and synthesis of new phosphazine and triazole derivatives for treatment of Alzheimer's disease: modulating ROS/JNK and Wnt/β-catenin signaling pathways RSC Advances 16 (4) (2026) 3077-3100 doi |
| Development of novel salicylic acid derivatives with dual anti-inflammatory and anti-arthritic potentials: synthesis, in vitro bio-evaluation, and in silico toxicity prediction with molecular modeling simulations RSC Advances 16 (4) (2026) 3509-3526 doi |
| New multitarget antidiabetic potential agents based on sulfaguanidine: design, synthesis, and biological evaluation RSC Advances 16 (5) (2026) 4170-4183 doi |
| Design and synthesis of novel sulfa-azo dyes: a sustainable approach to textile dyeing combined with microwave energy RSC Advances 16 (6) (2026) 5374-5400 doi |
| Novel diazenyl chalcones with a 2-arylidene hydrazineylidene thiazole moiety: synthesis, anticancer potential, spectroscopic characterisation, and molecular docking studies RSC Advances 16 (5) (2026) 3894-3908 doi |
| Novel glycine amides, semicarbazides and fluoroallylamines as inhibitors of the amine oxidase vascular adhesion protein-1 (VAP-1) RSC Medicinal Chemistry (2026) doi |
| Parallels between the chloro and methoxy groups for potency optimization RSC Medicinal Chemistry (2026) doi |
| From Bolinaquinone, a Marine Hydroxyquinone sesquiterpene, to Naphthoquinones with Clathrin inhibitory effects RSC Medicinal Chemistry (2026) doi |
| Integration of Multiple Mass Spectrometry Techniques and Molecular Network Analysis With Bioinformatics Approaches Revealed the Mechanism of Jiuwei Xifeng Granules in the Treatment of Tourette's Syndrome Rapid Communications in Mass Spectrometry 40 (2) (2026) e10156 doi |
| DMNQ induces ferroptosis and augments the efficacy of anti-PD-L1 immunotherapy in gastric cancer via the STAT3/SLC1A4 axis to mediate cysteine metabolism reprogramming Redox Biology 90 (2026) 104055 doi |
| Metabolic activation of pentachlorophenol: TCBQ as a potent inhibitor of gonadal steroidogenesis via 3β-hydroxysteroid dehydrogenase NAD+ binding-site thiolalkylation Reproductive Toxicology 139 (2026) 109115 doi |
| Unlocking anti-scabies potential of amaryllidaceae alkaloids through integrated network pharmacology and experimental validation South African Journal of Botany 190 (2026) 241-252 doi |
| Chromene-based enaminones: Versatile precursors for the synthesis of new 1-phenyl-1H-pyrazole-3-carboxylate hybrids with potential MRSA inhibitory potency Synthetic Communications (2026) 1-20 doi |
| Ternary Complex Geometry and Lysine Positioning Guide the Generation of PROTAC-Induced Degradable Complexes The Journal of Physical Chemistry B (2026) doi |
| Glabridin attenuates dibutyl phthalate-induced testicular toxicity via regulating oxidative stress, inflammation, apoptosis, and Wnt/β-catenin pathway Tissue and Cell 98 (2026) 103223 doi |
| Antiparasitic agent emodepside exerts cytotoxicity in human corneal stromal cells by blocking the interaction between mini-chromosome maintenance 6 protein (MCM6) and chromatin licensing and DNA replication factor 1 (CDT1) Toxicology 519 (2026) 154334 doi |
| In silico identification of quinoline-pyridine hybrids binding to Mycobacterium protein kinase B, assessment by molecular dynamics simulation and quantum mechanics calculation, and in vitro validation of antimicrobial activity Tuberculosis (2026) 102742 doi |
| Inhibitors of GapN-dependent NADPH supply as potential lead compounds for novel therapeutics against Streptococcus pyogenes Virulence 17 (1) (2026) 2609393 doi |
| Computational Workflow for Chemical Compound Analysis: From Structure Generation to Molecular Docking Scientia Pharmaceutica 94 (1) (2026) 9 doi |
| Chapter 4 Interaction of Food Macromolecules Academic Press (2026) 69-80 doi |
| Protein Trimerization and Viral Fusion: Structural Insights and Therapeutic Applications Computational Approaches in Drug Design: Targeting Protein-Protein Interactions Springer Nature Switzerland (2026) 193-229 doi |
| Structural Mapping of Surveillance Data Reveals Conservation of NNI Binding Site in RSV L Protein Pathogens 15 (1) (2026) 85 doi |
| Drug Toxicity Prediction Artificial Intelligence for Drug Design Springer Nature Singapore (2026) 851-868 doi |
| Synergistic Effect of Nanoplastics and GenX on Human Serum Albumin: The Role of Protein Corona Formation and Co-Adsorption Toxics 14 (1) (2026) 12 doi |
| Computational Methods Applied to Drug Discovery of Protein–Protein Interaction Systems Targeting Protein–Protein Interactions for Drug Discovery (2026) 389-408 doi |
| Computational Methods and Tools for the Design and Development of Small Molecule Inhibitors Targeting PPIs Computational Approaches in Drug Design: Targeting Protein-Protein Interactions Springer Nature Switzerland (2026) 125-153 doi |