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Structure of the p53 degradation complex from HPV16 Nature Communications 15 (1) (2024) 1842 doi |
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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 |
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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 |
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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 |
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Synthesis and antimicrobial activity of thiophene-based heterocycles derived from thiophene-2-carbohydrazide Future Medicinal Chemistry (2024) doi |
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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 |
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Molecular dynamics simulations as a guide for modulating small molecule aggregation Journal of Computer-Aided Molecular Design 38 (1) (2024) 11 doi |
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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 |
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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 |
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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 |
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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 |
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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 |
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Development of a Water Soluble Self-assembling Analogue of Vizantin Chemical and Pharmaceutical Bulletin 72 (2) (2024) 226-233 doi |
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J24335 exerts neuroprotective effects against 6-hydroxydopamine-induced lesions in PC12 cells and mice European Journal of Pharmaceutical Sciences (2024) 106696 doi |
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Regulation mechanisms of sea cucumber peptides against scopolamine-induced memory disorder and novel memory-improving peptides identification European Journal of Pharmacology 968 (2024) 176430 doi |
PCSK9 inhibitors: a patent review 2018-2023 Expert Opinion on Therapeutic Patents (2024) 1-17 doi |
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Drug screening identifies aldose reductase as a novel target for treating cisplatin-induced hearing loss Free Radical Biology and Medicine 210 (2024) 430-447 doi |
Exploring pyrrolidinyl-spirooxindole natural products as promising platforms for the synthesis of novel spirooxindoles as EGFR/CDK2 inhibitors for halting breast cancer cells Frontiers in Chemistry 12 (2024) doi |
Targeting CD73 with flavonoids inhibits cancer stem cells and increases lymphocyte infiltration in a triple-negative breast cancer mouse model Frontiers in Immunology 15 (2024) doi |
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Anticancer potential of grifolin in lung cancer treatment through PI3K/AKT pathway inhibition Heliyon (2024) e29447 doi |
In-silico characterization of LSDV132 protein divulged its BCL-2-like nature Heliyon 10 (6) (2024) e27657 doi |
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Esculin suppresses the PERK-eIF2α-CHOP pathway by enhancing SIRT1 expression in oxidative stress-induced rat chondrocytes, mitigating osteoarthritis progression in a rat model International Immunopharmacology 132 (2024) 112061 doi |
Decrypting the multi-genome data for chimeric vaccine designing against the antibiotic resistant Yersinia pestis International Immunopharmacology 132 (2024) 111952 doi |
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Mefentrifluconazole-Resistant Risk and Resistance-Related Point Mutation in FpCYP51B of Fusarium pseudograminearum Journal of Agricultural and Food Chemistry (2024) doi |
Hepatoprotective Activity and Mechanisms of Prenylated Stilbenoids Journal of Agricultural and Food Chemistry (2024) doi |
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Structural polymorphism of the nucleic acids in pentanucleotide repeats associated with the neurological disorder CANVAS Journal of Biological Chemistry (2024) 107138 doi |
Crystal structure of tick tyrosylprotein sulfotransferase reveals the activation mechanism of the tick anticoagulant protein madanin Journal of Biological Chemistry (2024) 105748 doi |
Biochemical and computational inhibition of α-glucosidase by novel metronidazole-linked 1H-1,2,3-triazole and carboxylate moieties: kinetics and dynamic investigations Journal of Biomolecular Structure and Dynamics (2024) 1-21 doi |
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New strategies for evaluating imidacloprid-induced biological consequences targeted to Eisenia fetida species and the corresponding mechanisms of its toxicity Journal of Environmental Management 349 (2024) 119456 doi |
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Human UDP-glucuronosyltransferase 1As catalyze aristolochic acid D O-glucuronidation to form a lesser nephrotoxic glucuronide Journal of Ethnopharmacology (2024) 118116 doi |
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Hybrid non-animal modeling: A mechanistic approach to predict chemical hepatotoxicity Journal of Hazardous Materials (2024) 134297 doi |
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Site-specific Antibody-Nitric Oxide Conjugate HN02 Possesses Improved Antineoplastic and Safety Properties Journal of Immunotherapy (2024) doi |
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Analysis of resistance risk and mechanism of the 14α-demethylation inhibitor ipconazole in Fusarium pseudograminearum Pesticide Biochemistry and Physiology 199 (2024) 105786 doi |
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Anti-plasmodial limonoids from Khaya anthotheca (Welw.) C.DC Phytochemistry Letters 61 (2024) 1-6 doi |
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The catalytic domain of free or ligand bound histone deacetylase 4 occurs in solution predominantly in closed conformation Protein Science 33 (3) (2024) e4917 doi |
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Amine-containing Donepezil Analogues as Potent Acetylcholinesterase Inhibitors with Increased Polarity RSC Medicinal Chemistry (2024) doi |
Design, synthesis and biological evaluation of novel morpholinopyrimidine-5-carbonitrile derivatives as dual PI3K/mTOR inhibitors RSC Medicinal Chemistry (2024) doi |
2,3-Dihydroquinazolin-4(1H)-ones and Quinazolin-4(3H)-ones as Broad-Spectrum Cytotoxic Agents and Impact on Tubulin Polymerisation RSC Medicinal Chemistry (2024) doi |
Structure-based virtual screening of unbiased and RNA-focused libraries to identify new ligands for the HCV IRES model system RSC Medicinal Chemistry (2024) doi |
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GSTP alleviates acute lung injury by S-glutathionylation of KEAP1 and subsequent activation of NRF2 pathway Redox Biology 71 (2024) 103116 doi |
Design and synthesis of novel hybrids incorporating thiadiazole or thiazole-naphthalene: Anticancer assessment and molecular docking study Results in Chemistry (2024) 101475 doi |
Cyanauric cloride as a key precursor and a core component for Three-Armed Triazolopyrimidines: Recent finding about SARs and docking analyses Results in Chemistry (2024) 101337 doi |
N-Adamantanyl-2-(2-(phenyl)hydrazone)-3-oxobutanamides endowed with dual inhibitors of urease and α-glucosidase: Design, synthesis, and computational studies Results in Chemistry 7 (2024) 101399 doi |
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Design, Synthesis, and Biological Evaluation of a New Series of 2,4-Position Modified Pyrimidine Derivatives Russian Journal of Bioorganic Chemistry 50 (2) (2024) 604-616 doi |
Synthesis and Evaluation of Antibacterial Properties of 1,2,3-Triazole Sulfonamide Derivatives Russian Journal of Bioorganic Chemistry 50 (2) (2024) 328-344 doi |
Novel Bipyrazole Targeting Dual CDK-2 and VEGFR-2 Kinases: Synthesis, Anticancer Evaluation, and In Silico Studies Russian Journal of Bioorganic Chemistry 50 (1) (2024) 227-238 doi |
Design, Synthesis, and Molecular Docking of a Novel Pyrimidine Terminal Alkyne Antitumor Agent Russian Journal of Bioorganic Chemistry 49 (1) (2024) S119-S131 doi |
Hepatic glycogenesis antagonizes lipogenesis by blocking S1P via UDPG Science 383 (6684) (2024) eadi3332 doi |
Hemin blocks TIGIT/PVR interaction and induces ferroptosis to elicit synergistic effects of cancer immunotherapy Science China Life Sciences (2024) doi |
Comprehensively assessing priority odorants emitted from swine slurry combining nontarget screening with olfactory threshold prediction Science of The Total Environment 917 (2024) 170428 doi |
Insights into PFAS environmental fate through computational chemistry: A review Science of The Total Environment (2024) 171738 doi |
Short-term exposure to environmental levels of nicotine and cotinine impairs visual motor response in zebrafish larvae through a similar mode of action: Exploring the potential role of zebrafish α7 nAChR Science of The Total Environment 912 (2024) 169301 doi |
Novel evidence on iodoacetic acid-induced immune protein functional and conformational changes: Focusing on cellular and molecular aspects Science of The Total Environment 912 (2024) 169359 doi |
PPARβ/δ-ANGPTL4 axis mediates the promotion of mono-2-ethylhexyl phthalic acid on MYCN-amplified neuroblastoma development Science of The Total Environment 912 (2024) 168949 doi |
Environmentally realistic dose of tire-derived metabolite 6PPD-Q exposure causes intestinal jejunum and ileum damage in mice via cannabinoid receptor-activated inflammation Science of The Total Environment (2024) 170679 doi |
γ-Glutamyl transpeptidase activatable probe for fluorescence-assisted guiding surgery and imaging of human tumors via spraying Sensors and Actuators B: Chemical 398 (2024) 134718 doi |
Persuasive phytoestrogenic imidazole-based selenium N-heterocyclic carbenes: electronic, structural, and in silico anticancer potential investigations Structural Chemistry (2024) doi |
Interaction modes of human orexin 2 receptor with selective and nonselective antagonists studied by NMR spectroscopy Structure (2024) doi |
An efficient and universal In silico screening strategy for acquisition of high-affinity Aptamer and its application in analytical utility Talanta 269 (2024) 125535 doi |
Novel benzophenones cavephenones A and B from cave-derived Aspergillus fumigatus GZWMJZ-152 Tetrahedron (2024) 133946 doi |
Peptide derived from RAGE efficiently improves oocyte development through attenuating oxidative stress in oocytes of mice with polycystic ovary syndrome The FASEB Journal 38 (5) (2024) e23553 doi |
Structural and Functional Characterization of a Fish Type I Subgroup d IFN Reveals Its Binding to Receptors The Journal of Immunology (2024) ji2300651 doi |
Prediction of Binding Pose and Affinity of Nelfinavir, a SARS-CoV-2 Main Protease Repositioned Drug, by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations The Journal of Physical Chemistry B (2024) doi |
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Investigation of Some Plant Stilbenoids and their Fragments for the Identification of Inhibitors of SARS-CoV-2 Viral Spike/ACE2 Protein Binding The Microbe (2024) 100059 doi |
Metabolic profiling and anti-inflammatory verification in the ethnic herbal medicine Trachelospermi Caulis et Folium Traditional Medicine Research 9 (2024) 25–30 doi |
Anti-osteoporosis effects and underpinning mechanisms of food-derived bioactive peptides: A review Trends in Food Science & Technology (2024) 104431 doi |
Identification of several African swine fever virus replication inhibitors by screening of a library of FDA-approved drugs Virology (2024) 110014 doi |
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Homology modeling and molecular docking study of metabotropic glutamate receptor 5 variant F: an attempt to develop drugs for treating CNS diseases Zeitschrift für Physikalische Chemie (2024) doi |
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Photoaffinity probe-based antimalarial target identification of artemisinin in the intraerythrocytic developmental cycle of Plasmodium falciparum iMeta n/a (n/a) (2024) e176 doi |
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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 |
Selectivity Studies and Free Energy Calculations of AKT Inhibitors Molecules 29 (6) (2024) doi |
Demethyleneberberine Alleviates Pulmonary Fibrosis through Disruption of USP11 Deubiquitinating GREM1 Pharmaceuticals 17 (3) (2024) doi |
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 |
Identification of Novel Antimicrobial Compounds Targeting Mycobacterium tuberculosis S-Adenosyl-L-Homocysteine Hydrolase Using Dual Hierarchical In Silico Structure-Based Drug Screening Molecules 29 (6) (2024) doi |
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 |
Constituents of Chimaphila japonica and Their Diuretic Activity Molecules 29 (5) (2024) doi |
Asymmetric Monomethine Cyanine Dyes with Hydrophobic Functionalities for Fluorescent Intercalator Displacement Assay Molecules 29 (1) (2024) doi |
In Vitro Cross-Linking MS Reveals SMG1–UPF2–SMG7 Assembly as Molecular Partners within the NMD Surveillance International Journal of Molecular Sciences 25 (6) (2024) doi |
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 |