2024 to Date
| Identification of FDA-approved drugs that induce heart regeneration in mammals Nature Cardiovascular Research 3 (3) (2024) 372-388 doi |
| Cryo-EM structure of cell-free synthesized human histamine 2 receptor/Gs complex in nanodisc environment Nature Communications 15 (1) (2024) 1831 doi |
| Structure of the p53 degradation complex from HPV16 Nature Communications 15 (1) (2024) 1842 doi |
| In vivo assembly enhanced binding effect augments tumor specific ferroptosis therapy Nature Communications 15 (1) (2024) 454 doi |
| Ferric reduction by a CYBDOM protein counteracts increased iron availability in root meristems induced by phosphorus deficiency Nature Communications 15 (1) (2024) 422 doi |
| A candidate antibody drug for prevention of malaria Nature Medicine (2024) doi |
| Reduction of DHHC5-mediated beclin 1 S-palmitoylation underlies autophagy decline in aging Nature Structural & Molecular Biology (2024) doi |
| Recent Advances on Small-Molecule Inhibitors of Lipocalin-like Proteins Journal of Medicinal Chemistry (2024) doi |
| DNA Interaction and Cleavage Modes of Anthraquinone-Fused Enediynes: A Study on Tiancimycins, Yangpumicins, and Their Semisynthetic Analogues Journal of Medicinal Chemistry (2024) doi |
| Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1 Journal of Medicinal Chemistry (2024) doi |
| A Novel NMR-Based Protocol to Screen Ultralow Molecular Weight Fragments Journal of Medicinal Chemistry (2024) doi |
| Insights on Structure–Passive Permeability Relationship in Pyrrole and Furan-Containing Macrocycles Journal of Medicinal Chemistry (2024) doi |
| Design and Synthesis of Dual-Target Inhibitors Targeting Androgen Receptors and Glucocorticoid Receptors to Overcome Antiandrogen Resistance in Castration-Resistant Prostate Cancer Journal of Medicinal Chemistry (2024) doi |
| Discovery of 5-Hydroxy-1,4-naphthoquinone (Juglone) Derivatives as Dual Effective Agents Targeting Platelet-Cancer Interplay through Protein Disulfide Isomerase Inhibition Journal of Medicinal Chemistry (2024) doi |
| Single Deletion Unmasks Hidden Anti-Gram-Negative Bacterial Activity of an Insect Defensin-Derived Peptide Journal of Medicinal Chemistry (2024) doi |
| Discovery of Novel PROTAC Degraders of p300/CBP as Potential Therapeutics for Hepatocellular Carcinoma Journal of Medicinal Chemistry (2024) doi |
| Discovery of D25, a Potent and Selective MNK Inhibitor for Sepsis-Associated Acute Spleen Injury Journal of Medicinal Chemistry (2024) doi |
| Identification of Novel, Selective Ataxia-Telangiectasia Mutated Kinase Inhibitors with the Ability to Penetrate the Blood–Brain Barrier: The Discovery of AZD1390 Journal of Medicinal Chemistry (2024) doi |
| Identifying Marine-Derived Tanzawaic Acid Derivatives as Novel Inhibitors against Osteoclastogenesis and Osteoporosis via Downregulation of NF-κB and NFATc1 Activation Journal of Medicinal Chemistry (2024) doi |
| Three Rounds of Stability-Guided Optimization and Systematical Evaluation of Oncolytic Peptide LTX-315 Journal of Medicinal Chemistry (2024) doi |
| Specific Inhibitors of Mitochondrial Deacylase Sirtuin 4 Endowed with Cellular Activity Journal of Medicinal Chemistry (2024) doi |
| Structure-Guided Design of a Highly Potent Partial RXR Agonist with Superior Physicochemical Properties Journal of Medicinal Chemistry (2024) doi |
| Design, Synthesis, and Evaluation of Inhibitors of Hedgehog Acyltransferase Journal of Medicinal Chemistry (2024) doi |
| Discovery of ganoderic acid A (GAA) PROTACs as MDM2 protein degraders for the treatment of breast cancer European Journal of Medicinal Chemistry 270 (2024) 116367 doi |
| Ligand-based design and synthesis of new trityl histamine and trityl cysteamine derivatives as SIRT2 inhibitors for cancer therapy European Journal of Medicinal Chemistry 269 (2024) 116302 doi |
| Scaffold hopping derived novel benzoxazepinone receptor-interacting protein kinase 1 (RIP1) inhibitors as anti-necroptosis agents: Anti-inflammatory effect in systemic inflammatory response syndrome (SIRS) and epilepsy European Journal of Medicinal Chemistry 269 (2024) 116304 doi |
| A novel antimicrobial peptide with broad-spectrum and exceptional stability derived from the natural peptide Brevicidine European Journal of Medicinal Chemistry (2024) 116337 doi |
| Sulfone-based human liver pyruvate kinase inhibitors – Design, synthesis and in vitro bioactivity European Journal of Medicinal Chemistry (2024) 116306 doi |
| Novel thiazolidin-4-one benzenesulfonamide hybrids as PPARγ agonists: Design, synthesis and In vivo anti-diabetic evaluation European Journal of Medicinal Chemistry (2024) 116279 doi |
| Total synthesis and structural modification of the dibenzylbutane lignan LCA as a potent anti-inflammatory agent against LPS-induced acute lung injury European Journal of Medicinal Chemistry (2024) 116272 doi |
| Design, synthesis, and bioactivity evaluation of novel indole-selenide derivatives as P-glycoprotein inhibitors against multi-drug resistance in MCF-7/ADR cell European Journal of Medicinal Chemistry (2024) 116207 doi |
| Identification of novel aminopyrimidine derivatives for the treatment of mutant NSCLC European Journal of Medicinal Chemistry 265 (2024) 116074 doi |
| Novel orally bioavailable piperidine derivatives as extracellular arginase inhibitors developed by a ring expansion European Journal of Medicinal Chemistry 264 (2024) 116033 doi |
| Discovery of (quinazolin-6-yl)benzamide derivatives containing a 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline moiety as potent reversal agents against P-glycoprotein-mediated multidrug resistance European Journal of Medicinal Chemistry 264 (2024) 116039 doi |
| Chromone-based small molecules for multistep shutdown of arachidonate pathway: Simultaneous inhibition of COX-2, 15-LOX and mPGES-1 enzymes European Journal of Medicinal Chemistry (2024) 116138 doi |
| Smart chitosan nanogel for targeted doxorubicin delivery, ensuring precise release, and minimizing side effects in Ehrlich ascites carcinoma-bearing mice International Journal of Biological Macromolecules (2024) 131390 doi |
| Characterization of a multi-domain exo-β-1,3-galactanase from Paenibacillus xylanexedens International Journal of Biological Macromolecules (2024) 131413 doi |
| Synthesis, in vitro, and in silico studies of morpholine-based thiosemicarbazones as ectonucleotide pyrophosphatase/phosphodiesterase-1 and -3 inhibitors International Journal of Biological Macromolecules (2024) 131068 doi |
| Bovine serum albumin-liposome stabilized high oil-phase emulsion: Effect of liposome ratio on interface properties and stability International Journal of Biological Macromolecules (2024) 131040 doi |
| Investigation of non-classical secretion of oxalate decarboxylase in Bacillus mojavensis XH1 mediated by exopeptide YydF: Mechanism and application International Journal of Biological Macromolecules (2024) 130662 doi |
| Discovery of natural catechol derivatives as covalent SARS-CoV-2 3CLpro inhibitors International Journal of Biological Macromolecules (2024) 130377 doi |
| Identification of novel compounds and repurposing of FDA drugs for 1-deoxy-D-xylulose 5-phosphate reductoisomerase enzyme of Plasmodium falciparum to combat malaria resistance International Journal of Biological Macromolecules 257 (2024) 128672 doi |
| Targeting papain-like protease by natural products as novel therapeutic potential SARS-CoV-2 International Journal of Biological Macromolecules 258 (2024) 128812 doi |
| Identification of isobenzofuranone derivatives as promising antidiabetic agents: Synthesis, in vitro and in vivo inhibition of α-glucosidase and α-amylase, computational docking analysis and molecular dynamics simulations International Journal of Biological Macromolecules (2024) 129241 doi |
| TRIM28 promotes porcine epidemic diarrhea virus replication by mitophagy-mediated inhibition of the JAK-STAT1 pathway International Journal of Biological Macromolecules 254 (2024) 127722 doi |
| Structure-guided engineering of branched-chain α-keto acid decarboxylase for improved 1,2,4-butanetriol production by in vitro synthetic enzymatic biosystem International Journal of Biological Macromolecules 255 (2024) 128303 doi |
| Network pharmacology analysis and experimental validation to explore the mechanism of kaempferol in the treatment of osteoporosis Scientific Reports 14 (1) (2024) 7088 doi |
| Clinically-observed FOXA1 mutations upregulate SEMA3C through transcriptional derepression in prostate cancer Scientific Reports 14 (1) (2024) 7082 doi |
| Design, synthesis and in vitro anticancer activity of some new lomefloxacin derivatives Scientific Reports 14 (1) (2024) 6175 doi |
| Identification of new pharmacophore against SARS-CoV-2 spike protein by multi-fold computational and biochemical techniques Scientific Reports 14 (1) (2024) 3590 doi |
| CuO nanoparticles for green synthesis of significant anti-Helicobacter pylori compounds with in silico studies Scientific Reports 14 (1) (2024) 1608 doi |
| Construction of an immune-related risk score signature for gastric cancer based on multi-omics data Scientific Reports 14 (1) (2024) 1422 doi |
| Novel terpyridines as Staphylococcus aureus gyrase inhibitors: efficient synthesis and antibacterial assessment via solvent-drop grinding Future Medicinal Chemistry (2024) doi |
| Chitosan–sulfonic acid-catalyzed green synthesis of naphthalene-based azines as potential anticancer agents Future Medicinal Chemistry (2024) doi |
| Synthesis and antimicrobial activity of thiophene-based heterocycles derived from thiophene-2-carbohydrazide Future Medicinal Chemistry (2024) doi |
| Emerging synthetic strategies and pharmacological insights of 1,3,4-thiadiazole derivatives: a comprehensive review Future Medicinal Chemistry (2024) doi |
| Predicting Elimination of Small-Molecule Drug Half-Life in Pharmacokinetics Using Ensemble and Consensus Machine Learning Methods Journal of Chemical Information and Modeling (2024) doi |
| Discovery of Covalent Lead Compounds Targeting 3CL Protease with a Lateral Interactions Spiking Neural Network Journal of Chemical Information and Modeling (2024) doi |
| Enhancing Multi-species Liver Microsomal Stability Prediction through Artificial Intelligence Journal of Chemical Information and Modeling (2024) doi |
| Leveraging DFT and Molecular Fragmentation for Chemically Accurate pKa Prediction Using Machine Learning Journal of Chemical Information and Modeling (2024) doi |
| Multiscale In Silico Study of the Mechanism of Activation of the RtcB Ligase by the PTP1B Phosphatase Journal of Chemical Information and Modeling (2024) doi |
| Promiscuity and Quantitative Contribution of UGT2B17 in Drug and Steroid Metabolism Determined by Experimental and Computational Approaches Journal of Chemical Information and Modeling (2024) doi |
| Discovery of novel quinolin-2-one derivatives as potential GSK-3β inhibitors for treatment of Alzheimer’s disease: Pharmacophore-based design, preliminary SAR, in vitro and in vivo biological evaluation Bioorganic Chemistry 146 (2024) 107324 doi |
| Identification of new 5-(2,6-dichlorophenyl)-3-oxo-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidine-7-carboxylic acids as p38α MAPK inhibitors: Design, synthesis, antitumor evaluation, molecular docking and in silico studies Bioorganic Chemistry 145 (2024) 107226 doi |
| Design, synthesis, biological evaluation and docking study of some new aryl and heteroaryl thiomannosides as FimH antagonists Bioorganic Chemistry 145 (2024) 107258 doi |
| Identification of novel human CC chemokine receptor 8 (CCR8) antagonists via the synthesis of naphthalene amide and sulfonamide isosteres Bioorganic Chemistry 145 (2024) 107181 doi |
| Discovery of macrocyclic CDK2/4/6 inhibitors with improved potency and DMPK properties through a highly efficient macrocyclic drug design platform Bioorganic Chemistry (2024) 107285 doi |
| New pyranopyrazole based derivatives: Design, synthesis, and biological evaluation as potential topoisomerase II inhibitors, apoptotic inducers, and antiproliferative agents Bioorganic Chemistry 144 (2024) 107158 doi |
| Synthesis and evaluation of novel N1-acylated 5-(4-pyridinyl)indazole derivatives as potent and selective haspin inhibitors Bioorganic Chemistry (2024) 107235 doi |
| Multi-target rational design and synthesis of novel diphenyl-tethered pyrazolopyrimidines targeting EGFR and topoisomerase II with potential DNA intercalation and apoptosis induction Bioorganic Chemistry (2024) 107223 doi |
| The binding selectivity of quercetin and its structure-related polyphenols to human serum albumin using a fluorescent dye cocktail for multiplex drug-site mapping Bioorganic Chemistry (2024) 107184 doi |
| Synthesis, in vitro, and in silico studies of new derivatives of diphenylpiperazine scaffold: A key substructure for MAO inhibition Bioorganic Chemistry 143 (2024) 107011 doi |
| C3-Spirooxindoles: Divergent chemical synthesis and bioactivities (2018–2023) Bioorganic Chemistry 143 (2024) 107091 doi |
| Design of balanced dual-target inhibitors of EGFR and microtubule Bioorganic Chemistry 143 (2024) 107087 doi |
| Design, synthesis, and biological evaluation of novel capsaicin-tacrine hybrids as multi-target agents for the treatment of Alzheimer's disease Bioorganic Chemistry 143 (2024) 107026 doi |
| Synthesis, molecular docking, electrochemical and fluorimetric analysis of new caffeic and cinnamic acid-conjugated hemorphin derivatives designed as potential anticonvulsant and antinociceptive agents Bioorganic Chemistry 143 (2024) 107063 doi |
| Multi-targeting oligopyridiniums: Rational design for biofilm dispersion and bacterial persister eradication Bioorganic Chemistry (2024) 107163 doi |
| Synthesis, biochemical and computational evaluations of novel bis-acylhydrazones of 2,2′-(1,1′-biphenyl)-4,4′-diylbis(oxy))di(acetohydrazide) as dual cholinesterase inhibitors Bioorganic Chemistry (2024) 107144 doi |
| Synthesis and biological evaluation of new nicotinic acid derivatives as potential anti-inflammatory agents with enhanced gastric safety profile Bioorganic Chemistry (2024) 107136 doi |
| SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces Journal of Computer-Aided Molecular Design 38 (1) (2024) 13 doi |
| Molecular dynamics simulations as a guide for modulating small molecule aggregation Journal of Computer-Aided Molecular Design 38 (1) (2024) 11 doi |
| Rational design and virtual screening identify mimetics of the RXR agonist valerenic acid ChemMedChem n/a (n/a) (2024) e202300379 doi |
| Cytotoxic metabolites from Sinularia levi supported by network pharmacology PLOS ONE 19 (2) (2024) e0294311 doi |
| In-silico evaluation of natural alkaloids against the main protease and spike glycoprotein as potential therapeutic agents for SARS-CoV-2 PLOS ONE 19 (1) (2024) e0294769 doi |
| Molecular Dynamics of Outer Membrane-Embedded Polysaccharide Secretion Porins Reveals Closed Resting-State Surface Gates Targetable by Virtual Fragment Screening for Drug Hotspot Identification ACS Omega (2024) doi |
| Beneficial Effects of Natural Alkaloids from Berberis glaucocarpa as Antidiabetic Agents: An In Vitro, In Silico, and In Vivo Approach ACS Omega (2024) doi |
| New 1,3,4-Thiadiazole Derivatives as α-Glucosidase Inhibitors: Design, Synthesis, DFT, ADME, and In Vitro Enzymatic Studies ACS Omega (2024) doi |
| Designing, Characterization, DFT, Biological Effectiveness, and Molecular Docking Analysis of Novel Fe(III), Co(II), and Cu(II) Complexes Based on 4-Hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione ACS Omega (2024) doi |
| Novel Thiazolidinedione and Rhodanine Derivatives Regulate Glucose Metabolism, Improve Insulin Sensitivity, and Activate the Peroxisome Proliferator-Activated γ Receptor ACS Omega (2024) doi |
| Molecular Dynamics Simulation of Adhesion of Additive Molecules in Paint Materials toward Enhancement of Anticorrosion Performance ACS Omega (2024) doi |
| Machine Learning-Based Virtual Screening and Identification of the Fourth-Generation EGFR Inhibitors ACS Omega (2024) doi |
| Structure Modification Converts the Hepatotoxic Tacrine into Novel Hepatoprotective Analogs ACS Omega (2024) doi |
| N1-Benzoylated 5-(4-pyridinyl)indazole-based kinase inhibitors: Attaining haspin and Clk4 selectivity via modulation of the benzoyl substituents Archiv der Pharmazie n/a (n/a) (2024) e2400020 doi |
| Dual COX-2 and 15-LOX inhibition study of novel 4-arylidine-2-mercapto-1-phenyl-1H-imidazolidin-5(4H)-ones: Design, synthesis, docking, and anti-inflammatory activity Archiv der Pharmazie n/a (n/a) (2024) e2300615 doi |
| Conjugate and regiochemical addition of aminoazoles to 2-(4-(2,2-dicyanovinyl)phenoxy)-N-arylacetamide affording fused pyrimidines linked to phenoxy-N-arylacetamide: Antibacterial activity, molecular docking, and DNA binding studies Journal of Molecular Structure 1307 (2024) 137946 doi |
| Synthesis, molecular docking, and antimicrobial activity of novel scaffolds based on bis(thiazole) linked to 2-phenoxy-N-arylacetamide as new hybrid molecules Journal of Molecular Structure 1302 (2024) 137506 doi |
| One-pot domino synthesis of 1H-isochromene and pyran carbonitrile from pyrazole aldehyde derivatives as potential anti-diabetic and antioxidant targets Journal of Molecular Structure (2024) 138308 doi |
| Design, synthesis, and molecular docking of novel 1,3, 4-triaryl pyrazole derivatives bearing methylsulfonyl moiety with anticancer activity through dual targeting CDK2 and COX-2 enzymes Journal of Molecular Structure 1301 (2024) 137323 doi |
| Synthesis and Characterization of Some Novel Benzoyl Thioureas as Potent α-glucosidase Inhibitors: In Vitro and In Silico Journal of Molecular Structure (2024) 138133 doi |
| Synthesis, molecular modeling, DFT studies, and EPR analysis of 1,4-dihydropyridines as potential calcium channel blockers Journal of Molecular Structure (2024) 137983 doi |
| Synthesis of new methylthiourea-thiophene, -thiazole, and -pyrazole conjugates: Molecular modelling and docking studies as antimicrobial agents Journal of Molecular Structure (2024) 137833 doi |
| Exploring diabetics II inhibitors based on benzodioxin derivatives, structure activity relationship, molecular docking and ADME property study Journal of Molecular Structure (2024) 137797 doi |
| Biological and computational assessment of new synthesized nicotinamides as potential immunomodulatory VEGFR-2 inhibitors Journal of Molecular Structure (2024) 137753 doi |
| Anticancer activity of new triazolopyrimidine linked coumarin and quinolone hybrids: synthesis, molecular modeling, TrkA, PI3K/AKT and EGFR inhibition Journal of Molecular Structure (2024) 137790 doi |
| Synthesis, X-ray Structure, Hirshfeld, Cytotoxicity and Anticancer Studies of Pyrazole and Pyridazin-4(H)-one Derivatives Journal of Molecular Structure (2024) 137654 doi |
| In vitro and in silico correlation of bis-thiazole based schiff base hybrids analogues: A computational approach develop to promising acetylcholinesterase and butyrylcholinesterase inhibitors Journal of Molecular Structure (2024) 137585 doi |
| Unexpected products using Biginelli reaction: Synthesis, antimicrobial potency, docking simulation, and DFT investigations of some new amidopyridines Journal of Molecular Structure 1295 (2024) 136772 doi |
| Uncovering PPAR-γ agonists: An integrated computational approach driven by machine learning Journal of Molecular Graphics and Modelling (2024) 108742 doi |
| A Multidisciplinary Structural Approach to the Identification of the Haemophilus influenzae Type b Capsular Polysaccharide Protective Epitope ACS Central Science (2024) doi |
| Inosine-Induced Base Pairing Diversity during Reverse Transcription ACS Chemical Biology (2024) doi |
| Degradation by Design: New Cyclin K Degraders from Old CDK Inhibitors ACS Chemical Biology (2024) doi |
| Uncovering Structure–Activity Relationships of Phenethylamines: Paving the Way for Innovative Mental Health Treatments ACS Chemical Neuroscience (2024) doi |
| Macrocyclic Oxindole Peptide Epoxyketones─A Comparative Study of Macrocyclic Inhibitors of the 20S Proteasome ACS Medicinal Chemistry Letters (2024) doi |
| Expanding the Chemical Space of Transforming Growth Factor-β (TGFβ) Receptor Type II Degraders with 3,4-Disubstituted Indole Derivatives ACS Pharmacology & Translational Science (2024) doi |
| Schisandrin B Suppresses Colon Cancer Growth by Inducing Cell Cycle Arrest and Apoptosis: Molecular Mechanism and Therapeutic Potential ACS Pharmacology & Translational Science (2024) doi |
| A multi-scale numerical approach to study monoclonal antibodies in solution APL Bioengineering 8 (1) (2024) 016111 doi |
| Characteristic roadmap of linker governs the rational design of PROTACs Acta Pharmaceutica Sinica B (2024) doi |
| Discovery of TK-642 as a highly potent, selective, orally bioavailable pyrazolopyrazine-based allosteric SHP2 inhibitor Acta Pharmaceutica Sinica B (2024) doi |
| Efficient Delivery of Lomitapide Using Hybrid Membrane-Coated Tetrahedral DNA Nanostructures for Glioblastoma Therapy Advanced Materials n/a (n/a) (2024) 2311760 doi |
| Targeting C21orf58 is a Novel Treatment Strategy of Hepatocellular Carcinoma by Disrupting the Formation of JAK2/C21orf58/STAT3 Complex Advanced Science n/a (n/a) (2024) 2306623 doi |
| Inhibition of Pancreatic Lipase by Flavonoid Derivatives: In Vitro and In Silico Investigations Advances in Pharmacological and Pharmaceutical Sciences 2024 (2024) 6655996 doi |
| An AuNPs-based electrochemical aptasensor for the detection of 25-hydroxy vitamin D3 Analytical Sciences (2024) doi |
| Improving predictions of compound amenability for liquid chromatography–mass spectrometry to enhance non-targeted analysis Analytical and Bioanalytical Chemistry 416 (10) (2024) 2565-2579 doi |
| Synthetic Peptides with Genetic-Codon-Tailored Affinity for Assembling Tetraspanin CD81 at Cell Interfaces and Inhibiting Cancer Metastasis Angewandte Chemie International Edition n/a (n/a) (2024) e202400129 doi |
| An Integrated Computational Approaches for Designing of Potential Piperidine based Inhibitors of Alzheimer Disease by Targeting Cholinesterase and Monoamine Oxidases Isoenzymes Applied Biochemistry and Biotechnology (2024) doi |
| Pathway crosstalk between the central metabolic and heme biosynthetic pathways in Phanerochaete chrysosporium Applied Microbiology and Biotechnology 108 (1) (2024) 1-14 doi |
| Machine Learning Advancements in Organic Synthesis: A Focused Exploration of Artificial Intelligence Applications in Chemistry Artificial Intelligence Chemistry (2024) 100049 doi |
| Lopinavir enhances anoikis by remodeling autophagy in a circRNA-dependent manner Autophagy (2024) 1-22 doi |
| New thiazole, thiophene and 2-pyridone compounds incorporating dimethylaniline moiety: synthesis, cytotoxicity, ADME and molecular docking studies BMC Chemistry 18 (1) (2024) 52 doi |
| Receptor-based pharmacophore modeling, molecular docking, synthesis and biological evaluation of novel VEGFR-2, FGFR-1, and BRAF multi-kinase inhibitors BMC Chemistry 18 (1) (2024) 42 doi |
| Discovery of dual kinase inhibitors targeting VEGFR2 and FAK: structure-based pharmacophore modeling, virtual screening, and molecular docking studies BMC Chemistry 18 (1) (2024) 29 doi |
| Discovery of dual rho-associated protein kinase 1 (ROCK1)/apoptosis signal–regulating kinase 1 (ASK1) inhibitors as a novel approach for non-alcoholic steatohepatitis (NASH) treatment BMC Chemistry 18 (1) (2024) 2 doi |
| Anti-rheumatic colchicine phytochemical exhibits potent antiviral activities against avian and seasonal Influenza A viruses (IAVs) via targeting different stages of IAV replication cycle BMC Complementary Medicine and Therapies 24 (1) (2024) 49 doi |
| A novel isatin Schiff based cerium complex: synthesis, characterization, antimicrobial activity and molecular docking studies BMC Genomics 25 (1) (2024) 162 doi |
| Molecular docking as a tool for the discovery of novel insight about the role of acid sphingomyelinase inhibitors in SARS- CoV-2 infectivity BMC Public Health 24 (1) (2024) 395 doi |
| Comprehensive Analysis of the SUMO-related Signature: Implication for Diagnosis, Prognosis, and Immune Therapeutic Approaches in Cervical Cancer Biochemical Genetics (2024) doi |
| Early pharmacological profiling of isatin derivatives as potent and selective cytotoxic agents Biochemical Pharmacology 222 (2024) 116059 doi |
| Dual targeting of TIGIT and PD-1 with a novel small molecule for cancer immunotherapy Biochemical Pharmacology (2024) 116162 doi |
| Crystal structure of activating sulfotransferase SgdX2 involved in biosynthesis of secondary metabolite sungeidine Biochemical and Biophysical Research Communications (2024) 149891 doi |
| Cryo-EM structure of P-glycoprotein bound to triple elacridar inhibitor molecules Biochemical and Biophysical Research Communications (2024) 149855 doi |
| Stabilization of adalimumab Fab through the introduction of disulfide bonds between the variable and constant domains Biochemical and Biophysical Research Communications 700 (2024) 149592 doi |
| Binding and Activation of LRP1-Dependent Cell Signaling in Schwann Cells Using a Peptide Derived from the Hemopexin Domain of MMP-9 Biochemistry (2024) doi |
| Adapting Ferritin, a Naturally Occurring Protein Cage, to Modulate Intrinsic Agonism of OX40 Bioconjugate Chemistry (2024) doi |
| Facile Synthesis of High Molecular Weight Poly(ethylene glycol)-b-poly(amino acid)s by Relay Polymerization Biomacromolecules (2024) doi |
| Characterization of the structure, anti-inflammatory activity and molecular docking of a neutral polysaccharide separated from American ginseng berries Biomedicine & Pharmacotherapy 174 (2024) 116521 doi |
| Protective effect of esculentoside A against myocardial infarction via targeting C-X-C motif chemokine receptor 2 Biomedicine & Pharmacotherapy 174 (2024) 116529 doi |
| Xanthohumol, a prenylated chalcone, regulates lipid metabolism by modulating the LXRα/RXR-ANGPTL3-LPL axis in hepatic cell lines and high-fat diet-fed zebrafish models Biomedicine & Pharmacotherapy 174 (2024) 116598 doi |
| Subtle structural alteration in indisulam switches the molecular mechanisms for the inhibitory effect on the migration of gastric cancer cells Biomedicine & Pharmacotherapy 172 (2024) 116259 doi |
| Development of 1,5-diarylpyrazoles as EGFR/JNK-2 dual inhibitors: design, synthesis, moleecular docking, and bioactivity evaluation Bioorganic & Medicinal Chemistry Letters 102 (2024) 129673 doi |
| Chemical modification of Arthrobacter sarcosine oxidase by N-methylisothiazolinone reduces reactivity toward oxygen Bioscience, Biotechnology, and Biochemistry (2024) zbae039 doi |
| Predicting protein retention in ion-exchange chromatography using an open source QSPR workflow Biotechnology Journal 19 (3) (2024) 2300708 doi |
| U2AF2-SNORA68 promotes triple-negative breast cancer stemness through the translocation of RPL23 from nucleoplasm to nucleolus and c-Myc expression Breast Cancer Research 26 (1) (2024) 60 doi |
| Graphormer supervised de novo protein design method and function validation Briefings in Bioinformatics 25 (3) (2024) bbae135 doi |
| Reliable method for predicting the binding affinity of RNA-small molecule interactions using machine learning Briefings in Bioinformatics 25 (2) (2024) bbae002 doi |
| Use of in silico approaches, synthesis and profiling of Pan-filovirus GP-1,2 preprotein specific antibodies Briefings in Functional Genomics (2024) elae012 doi |
| Excelzyme: A Swiss University-Industry Collaboration for Accelerated Biocatalyst Development CHIMIA 78 (3) (2024) 108-117 doi |
| Role of glutaminyl-peptide cyclotransferase in breast cancer doxorubicin sensitivity Cancer Biology & Therapy 25 (1) (2024) 2321767 doi |
| Endothelial β-catenin upregulation and Y142 phosphorylation drive diabetic angiogenesis via upregulating KDR/HDAC9 Cell Communication and Signaling 22 (1) (2024) 182 doi |
| Discovery of a novel small molecule as CD47/SIRPα and PD-1/PD-L1 dual inhibitor for cancer immunotherapy Cell Communication and Signaling 22 (1) (2024) 173 doi |
| Destruxin A inhibits the hemocytin-mediated hemolymph immunity of host insects to facilitate Metarhizium infection Cell Reports 43 (2) (2024) 113686 doi |
| Cholinergic signaling via muscarinic M1 receptor confers resistance to docetaxel in prostate cancer Cell Reports Medicine (2024) doi |
| A phenylalanine at the extracellular side of Kir1.1 facilitates potassium permeation Channels 18 (1) (2024) 2294661 doi |
| Bioorthogonally activated reactive species for target identification Chem (2024) doi |
| Bacterial Glycolipid Acting on Protein Transport across Membranes ChemBioChem n/a (n/a) (2024) e202300808 doi |
| Diethoxyphosphoryloxy-oleanolic acid is a nanomolar-inhibitor of butyrylcholinesterase Chemical Biology & Drug Design 103 (3) (2024) e14506 doi |
| Chrysophanol induces apoptosis and ferroptosis of gastric cancer cells by targeted regulation of mTOR Chemical Biology & Drug Design 103 (1) (2024) e14417 doi |
| An NMR-based approach for the design of crystallization processes for rigid molecules and effects of molecular rigidity and impurities on crystallization pathways Chemical Engineering Science 285 (2024) 119604 doi |
| Treatment of Organophosphorus Poisoning with 6-Alkoxypyridin-3-ol Quinone Methide Precursors: Resurrection of Methylphosphonate-Aged Acetylcholinesterase Chemical Research in Toxicology (2024) doi |
| Nuclear localization signal-tagged systems: relevant nuclear import principles in the context of current therapeutic design Chemical Society Reviews (2024) doi |
| Development of Small-Molecule Anti-HIV-1 Agents Targeting HIV-1 Capsid Proteins Chemical and Pharmaceutical Bulletin 72 (1) (2024) 41-47 doi |
| Synthesis and Biological Evaluation of 2-Azolylmethylene-3-(2H)-benzofuranone Derivatives as Potent Monoamine Oxidases Inhibitors Chemical and Pharmaceutical Bulletin 72 (1) (2024) 109-120 doi |
| Development of a Water Soluble Self-assembling Analogue of Vizantin Chemical and Pharmaceutical Bulletin 72 (2) (2024) 226-233 doi |
| Late-Stage Derivatization of Oleanolic Acid-Based Anti-HIV-1 Compounds Chemical and Pharmaceutical Bulletin 72 (3) (2024) 330-335 doi |
| Comparing the oxidative functions of neutrophil myeloperoxidase and cytochrome P450 enzymes in drug metabolism Chemico-Biological Interactions 392 (2024) 110942 doi |
| Chemical Constituents of Ajuga lupulina and Their Anti-ferroptosis ActivityChemical Constituents of Ajuga lupulina and Their Anti-ferroptosis Activity Chemistry & Biodiversity n/a (n/a) (2024) e202400244 doi |
| Commikuanoid D: A New Potent Carbonic Anhydrase-II Inhibitor from the Resin of Commiphora kua Chemistry of Natural Compounds (2024) doi |
| Design, Synthesis, Cytotoxic Evaluation, and Molecular Docking of New Alkyl Triphenylphosphonium Curcumin Derivatives ChemistrySelect 9 (10) (2024) e202400176 doi |
| Identification of Compounds Against Anti-apoptotic Bcl-2 Protein Using Docking Studies ChemistrySelect 9 (1) (2024) e202302948 doi |
| Efficient One-Pot Synthesis of 2-Amino-4H pyran-3-carbonitriles Using Ionic Liquid: Reactions, Quantum-Chemical Calculations, and Antiproliferative Activity ChemistrySelect 9 (1) (2024) e202303607 doi |
| In silico prediction and a systematic toxicology-based in vivo investigation uncovering the mechanism of aquatic toxicity caused by beta-lactam antibiotics Chemosphere 349 (2024) 140884 doi |
| A dual-protease-triggered chemiluminescent probe for precise tumor imaging Chinese Chemical Letters (2024) 109784 doi |
| Defining the cross-reactivity between peanut allergens Ara h 2 and Ara h 6 using monoclonal antibodies Clinical and Experimental Immunology (2024) uxae005 doi |
| Proinflammatory chemokine CXCL14 activates MAS-related G protein-coupled receptor MRGPRX2 and its putative mouse ortholog MRGPRB2 Communications Biology 7 (1) (2024) 52 doi |
| Effective engineering of a ketoreductase for the biocatalytic synthesis of an ipatasertib precursor Communications Chemistry 7 (1) (2024) 46 doi |
| Concentration-Dependent bidirectional regulation of adenosine receptor A1 explored through machine learning Computational and Theoretical Chemistry 1235 (2024) 114551 doi |
| Discovery of inhibitors of the SARS-CoV-2 S protein through computational drug repurposing Computers in Biology and Medicine (2024) 108163 doi |
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eBioMedicine 102 (2024) doi |
| A Human Monoclonal Antibody Neutralizes SARS-CoV-2 Omicron Variants by Targeting the Upstream Region of Spike Protein HR2 Motif hLife (2024) doi |
| Photoaffinity probe-based antimalarial target identification of artemisinin in the intraerythrocytic developmental cycle of Plasmodium falciparum iMeta n/a (n/a) (2024) e176 doi |
| Exploring molecular determinants and pharmacokinetic properties of IgG1-scFv bispecific antibodies mAbs 16 (1) (2024) 2318817 doi |
| Impact of antibody architecture and paratope valency on effector functions of bispecific NKp30 x EGFR natural killer cell engagers mAbs 16 (1) (2024) 2315640 doi |
| Variable domain mutational analysis to probe the molecular mechanisms of high viscosity of an IgG1 antibody mAbs 16 (1) (2024) 2304282 doi |
| Engineering hydrophobicity and manufacturability for optimized biparatopic antibody–drug conjugates targeting c-MET mAbs 16 (1) (2024) 2302386 doi |
| Predicting deamidation and isomerization sites in therapeutic antibodies using structure-based in silico approaches mAbs 16 (1) (2024) 2333436 doi |
| Reduction of monoclonal antibody viscosity using interpretable machine learning mAbs 16 (1) (2024) 2303781 doi |
| CC-96673 (BMS-986358), an affinity-tuned anti-CD47 and CD20 bispecific antibody with fully functional fc, selectively targets and depletes non-Hodgkin’s lymphoma mAbs 16 (1) (2024) 2310248 doi |
| Self-assembled peptide-dye nanostructures for in vivo tumor imaging and photodynamic toxicity npj Imaging 2 (1) (2024) 4 doi |
| A macrocyclic kinase inhibitor overcomes triple resistant mutations in EGFR-positive lung cancer npj Precision Oncology 8 (1) (2024) 46 doi |
| In Vitro and In Silico of Cholinesterases Inhibition and In Vitro and In Vivo Anti-Melanoma Activity Investigations of Extracts Obtained from Selected Berberis Species Molecules 29 (5) (2024) doi |
| Applications of Molecular Dynamics Simulations in Drug Discovery Computational Drug Discovery and Design Springer US (2024) 127-141 doi |
| Experimental and Computational Methods to Assess Central Nervous System Penetration of Small Molecules Molecules 29 (6) (2024) doi |
| Identification of SARS-CoV-2 Main Protease Inhibitors Using Chemical Similarity Analysis Combined with Machine Learning Pharmaceuticals 17 (2) (2024) doi |
| Discovery of a Novel Chemo-Type for TAAR1 Agonism via Molecular Modeling Molecules 29 (8) (2024) doi |
| Protein–Ligand Binding and Structural Modelling Studies of Pheromone-Binding Protein-like Sol g 2.1 from Solenopsis geminata Fire Ant Venom Molecules 29 (5) (2024) doi |
| KCNQ1 p.D446E Variant as a Risk Allele for Arrhythmogenic Phenotypes: Electrophysiological Characterization Reveals a Complex Phenotype Affecting the Slow Delayed Rectifier Potassium Current (IKs) Voltage Dependence by Causing a Hyperpolarizing Shift and a Lack of Response to Protein Kinase A Activation International Journal of Molecular Sciences 25 (2) (2024) doi |
| GLA Mutations Suppress Autophagy and Stimulate Lysosome Generation in Fabry Disease Cells 13 (5) (2024) doi |
| Identification of Phytochemicals from Arabian Peninsula Medicinal Plants as Strong Binders to SARS-CoV-2 Proteases (3CLPro and PLPro) by Molecular Docking and Dynamic Simulation Studies Molecules 29 (5) (2024) doi |
| Enhancement of Female Rat Fertility via Ethanolic Extract from Nigella sativa L. (Black Cumin) Seeds Assessed via HPLC-ESI-MS/MS and Molecular Docking Molecules 29 (3) (2024) doi |
| Virtual Screening of Peptide Libraries: The Search for Peptide-Based Therapeutics Using Computational Tools International Journal of Molecular Sciences 25 (3) (2024) doi |
| Nanostructure Lipid Carrier of Curcumin Co-Delivered with Linalool and Geraniol Monoterpenes as Acetylcholinesterase Inhibitor of Culex pipiens Molecules 29 (1) (2024) doi |
| Influence of Two Hexose Transporters on Substrate Affinity and Pathogenicity in Magnaporthe oryzae Microorganisms 12 (4) (2024) doi |
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| An In Silico Investigation of the Molecular Interactions between Volatile Anesthetics and Actin Pharmaceuticals 17 (1) (2024) doi |
| In Silico Analysis of USP7 Inhibitors Based on Building QSAR Models and Fragment Design for Screening Marine Compound Libraries Marine Drugs 22 (1) (2024) doi |
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| Inhibitors of Immune Checkpoints: Small Molecule- and Peptide-Based Approaches Journal of Personalized Medicine 14 (1) (2024) doi |
| Formulation Studies with Cyclodextrins for Novel Selenium NSAID Derivatives International Journal of Molecular Sciences 25 (3) (2024) doi |
| Semaglutide as a Possible Calmodulin Binder: Ligand-Based Computational Analyses and Relevance to Its Associated Reward and Appetitive Behaviour Actions Scientia Pharmaceutica 92 (2) (2024) doi |
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| Asymmetric Monomethine Cyanine Dyes with Hydrophobic Functionalities for Fluorescent Intercalator Displacement Assay Molecules 29 (1) (2024) doi |
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| Metabolite Profiling of Colvillea racemosa via UPLC-ESI-QTOF-MS Analysis in Correlation to the In Vitro Antioxidant and Cytotoxic Potential against A549 Non-Small Cell Lung Cancer Cell Line Plants 13 (7) (2024) doi |
| Bio-Guided Assay of Ephedra foeminea Forssk Extracts and Anticancer Activities: In Vivo, In Vitro, and In Silico Evaluations Molecules 29 (1) (2024) doi |
| Development of Acridone Derivatives: Targeting c-MYC Transcription in Triple-Negative Breast Cancer with Inhibitory Potential Antioxidants 13 (1) (2024) doi |
| Mode of Antibacterial Action of Tomatidine C3-Diastereoisomers Molecules 29 (2) (2024) doi |
| Structural Investigations on 2-Amidobenzimidazole Derivatives as New Inhibitors of Protein Kinase CK1 Delta Pharmaceuticals 17 (4) (2024) doi |
| Molecular and Functional Characterization of Three General Odorant-Binding Protein 2 Genes in Cydia pomonella (Lepidoptera: Tortricidae) International Journal of Molecular Sciences 25 (3) (2024) doi |
| Advances in the Application of In Silico ADMET Models – An Industry Perspective Computational Drug Discovery (2024) 495-535 doi |
| Cyclobutanone Inhibitors of Diaminopimelate Desuccinylase (DapE) as Potential New Antibiotics International Journal of Molecular Sciences 25 (2) (2024) doi |
| Comparative Analysis of Cyclization Techniques in Stapled Peptides: Structural Insights into Protein–Protein Interactions in a SARS-CoV-2 Spike RBD/hACE2 Model System International Journal of Molecular Sciences 25 (1) (2024) doi |
| The Effect of a Tribulus-Based Formulation in Alleviating Cholinergic System Impairment and Scopolamine-Induced Memory Loss in Zebrafish (Danio rerio): Insights from Molecular Docking and In Vitro/In Vivo Approaches Pharmaceuticals 17 (2) (2024) doi |
| A Comprehensive Computational Insight into the PD-L1 Binding to PD-1 and Small Molecules Pharmaceuticals 17 (3) (2024) doi |
| Recent Advances in Practical Quantum Mechanics and M ixed-QM / MM -Driven X-Ray Crystallography and Cryogenic Electron Microscopy ( Cryo-EM ) and Their Impact on Structure-Based Drug Discovery Computational Drug Discovery (2024) 157-182 doi |
| Identifying Residues for Substrate Recognition in Human GPAT4 by Molecular Dynamics Simulations International Journal of Molecular Sciences 25 (7) (2024) doi |
| Cambridge Structural Database ( CSD ) – Drug Discovery Through Data Mining & Knowledge-Based Tools Computational Drug Discovery (2024) 419-440 doi |
| Enhancing Docking Accuracy with PECAN2, a 3D Atomic Neural Network Trained without Co-Complex Crystal Structures Machine Learning and Knowledge Extraction 6 (1) (2024) 642-657 doi |
| Reliable EACN Determination for Dead and Live Crude in Microemulsion Systems International Petroleum Technology Conference (2024) D021S059R003 doi |
| Design, Synthesis and Biological Evaluation of Novel Phenyl-Substituted Naphthoic Acid Ethyl Ester Derivatives as Strigolactone Receptor Inhibitor International Journal of Molecular Sciences 25 (7) (2024) doi |
| Machine Learning Methods as a Cost-Effective Alternative to Physics-Based Binding Free Energy Calculations Molecules 29 (4) (2024) doi |
| Arnicolide C Suppresses Tumor Progression by Targeting 14-3-3theta in Breast Cancer Pharmaceuticals 17 (2) (2024) doi |
| Benzimidazole-Based Derivatives as Apoptotic Antiproliferative Agents: Design, Synthesis, Docking, and Mechanistic Studies Molecules 29 (2) (2024) doi |
| Modeling the Structures of Ternary Complexes Mediated by Molecular Glues Computational Drug Discovery (2024) 537-559 doi |
| Bovine ultralong CDR-H3 derived knob paratopes elicit potent TNF-α neutralization and enable the generation of novel adalimumab-based antibody architectures with augmented features (2024) doi |
| Screening of Multitarget Compounds against Acetaminophen Hepatic Toxicity Using In Silico, In Vitro, and In Vivo Approaches Molecules 29 (2) (2024) doi |
| Binding Free Energy Calculation Based on the Fragment Molecular Orbital Method and Its Application in Designing Novel SHP-2 Allosteric Inhibitors International Journal of Molecular Sciences 25 (1) (2024) doi |
| In Vivo and In Silico Studies of the Hepatoprotective Activity of Tert-Butylhydroquinone International Journal of Molecular Sciences 25 (1) (2024) doi |
| Discovery of Pyrano[2,3-c]pyrazole Derivatives as Novel Potential Human Coronavirus Inhibitors: Design, Synthesis, In Silico, In Vitro, and ADME Studies Pharmaceuticals 17 (2) (2024) doi |
| Community Benchmarking Exercises for Docking and Scoring Computational Drug Discovery (2024) 471-494 doi |
| Discovery of Novel Metalloenzyme Inhibitors Based on Property Characterization: Strategy and Application for HDAC1 Inhibitors Molecules 29 (5) (2024) doi |
| DFT Calculations, Pro-Apoptotic Effects, and Anti-Infective Investigations of Alkaloids Isolated from the Stem Bark Extract of Enantia chlorantha Drugs and Drug Candidates 3 (1) (2024) 291-310 doi |
| Two distinct modes of action of molecular glues in the plant hormone co-receptor iScience (2024) doi |
| Revitalizing Cancer Treatment: Exploring the Role of Drug Repurposing Cancers 16 (8) (2024) doi |
| Effects of Environmental Stresses on Synthesis of 2-Phenylethanol and IAA by Enterobacter sp. CGMCC 5087 Microorganisms 12 (4) (2024) doi |
| Exploring Ocimum basilicum's Secondary Metabolites: Inhibition and Molecular Docking against Rhynchophorus ferrugineus for Optimal Action Plants 13 (4) (2024) doi |
| Combating Cariogenic Streptococcus mutans Biofilm Formation and Disruption with Coumaric Acid on Dentin Surface Molecules 29 (2) (2024) doi |
| Applications of Big Data and AI-Driven Technologies in CADD (Computer-Aided Drug Design) Computational Drug Discovery and Design Springer US (2024) 295-305 doi |
| The Biosynthesis of the Monoterpene Tricyclene in E. coli through the Appropriate Truncation of Plant Transit Peptides Fermentation 10 (3) (2024) doi |
| Anticancer Drug Discovery Based on Natural Products: From Computational Approaches to Clinical Studies Biomedicines 12 (1) (2024) doi |
| Protection Activity of 1,4-Naphthoquinones in Rotenone-Induced Models of Neurotoxicity Marine Drugs 22 (2) (2024) doi |
| Cloud-Native Rendering Platform and GPUs Aid Drug Discovery Computational Drug Discovery (2024) 617-626 doi |
| Gollop–Wolfgang Complex Is Associated with a Monoallelic Variation in WNT11 Genes 15 (1) (2024) doi |
| Discovery of Novel 4-Hydroxyquinazoline Derivatives: In Silico, In Vivo and In Vitro Studies Using Primary PARPi-Resistant Cell Lines Molecules 29 (6) (2024) doi |
| In Silico Screening of Multi-Domain Targeted Inhibitors for PTK6: A Strategy Integrating Drug Repurposing and Consensus Docking Pharmaceuticals 17 (1) (2024) doi |
| Unveiling Novel ERCC1–XPF Complex Inhibitors: Bridging the Gap from In Silico Exploration to Experimental Design International Journal of Molecular Sciences 25 (2) (2024) doi |
| In Silico Description of the Direct Inhibition Mechanism of Endothelial Lipase by ANGPTL3 International Journal of Molecular Sciences 25 (6) (2024) doi |
| Rapid Generation of Murine Bispecific Antibodies Using FAST-IgTM for Preclinical Screening of HER2/CD3 T-Cell Engagers Antibodies 13 (1) (2024) doi |