Glutamate acts on acid-sensing ion channels to worsen ischaemic brain injury Nature (2024) doi |
Identification of FDA-approved drugs that induce heart regeneration in mammals Nature Cardiovascular Research 3 (3) (2024) 372-388 doi |
Tumor-repopulating cells evade ferroptosis via PCK2-dependent phospholipid remodeling Nature Chemical Biology (2024) doi |
G protein-specific mechanisms in the serotonin 5-HT2A receptor regulate psychosis-related effects and memory deficits Nature Communications 15 (1) (2024) 4307 doi |
Cystine-knot peptide inhibitors of HTRA1 bind to a cryptic pocket within the active site region Nature Communications 15 (1) (2024) 4359 doi |
Octyl itaconate enhances VSVΔ51 oncolytic virotherapy by multitarget inhibition of antiviral and inflammatory pathways Nature Communications 15 (1) (2024) 4096 doi |
Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR Nature Communications 15 (1) (2024) 4054 doi |
Dynamic diversity of SARS-CoV-2 genetic mutations in a lung transplantation patient with persistent COVID-19 Nature Communications 15 (1) (2024) 3604 doi |
Targeted small molecule inhibitors blocking the cytolytic effects of pneumolysin and homologous toxins Nature Communications 15 (1) (2024) 3537 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 |
Outcomes of the EMDataResource cryo-EM Ligand Modeling Challenge Nature Methods (2024) doi |
Reduction of DHHC5-mediated beclin 1 S-palmitoylation underlies autophagy decline in aging Nature Structural & Molecular Biology (2024) doi |
Structure-Based Drug Design of ADRA2A Antagonists Derived from Yohimbine Journal of Medicinal Chemistry (2024) doi |
Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with High Selectivity, Brain Penetration, and In Vivo Efficacy Journal of Medicinal Chemistry (2024) doi |
Enhancing Molecular Property Prediction through Task-Oriented Transfer Learning: Integrating Universal Structural Insights and Domain-Specific Knowledge Journal of Medicinal Chemistry (2024) doi |
Nonclassical Zwitterions as a Design Principle to Reduce Lipophilicity without Impacting Permeability Journal of Medicinal Chemistry (2024) doi |
Ligandability Assessment of IL-1β by Integrated Hit Identification Approaches Journal of Medicinal Chemistry (2024) doi |
Identification of Potent and Selective Inhibitors of Acanthamoeba: Structural Insights into Sterol 14α-Demethylase as a Key Drug Target Journal of Medicinal Chemistry (2024) doi |
Exploring Subsite Selectivity within Plasmodium vivax N-Myristoyltransferase Using Pyrazole-Derived Inhibitors Journal of Medicinal Chemistry (2024) doi |
Discovery of a Potent Dual Son of Sevenless 1 (SOS1) and Epidermal Growth Factor Receptor (EGFR) Inhibitor for the Treatment of Prostate Cancer Journal of Medicinal Chemistry (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 |
Design, synthesis and antitumor activity of a novel FGFR2-selective degrader to overcome resistance of the FGFR2V564F gatekeeper mutation based on a pan-FGFR inhibitor European Journal of Medicinal Chemistry 275 (2024) 116612 doi |
Synthesis and biological evaluation of 4-phenyl-5-quinolinyl substituted isoxazole analogues as potent cytotoxic and tubulin polymerization inhibitors against ESCC European Journal of Medicinal Chemistry 275 (2024) 116611 doi |
Multimechanism biological profiling of tetrahydro-β-carboline analogues as selective HDAC6 inhibitors for the treatment of Alzheimer's disease European Journal of Medicinal Chemistry 275 (2024) 116624 doi |
Discovery and characterization of small-molecule TGR5 ligands with agonistic activity European Journal of Medicinal Chemistry (2024) 116616 doi |
Discovery of a potent CDKs/FLT3 PROTAC with enhanced differentiation and proliferation inhibition for AML European Journal of Medicinal Chemistry (2024) 116539 doi |
Design, synthesis of combretastatin A-4 piperazine derivatives as potential antitumor agents by inhibiting tubulin polymerization and inducing autophagy in HCT116 cells European Journal of Medicinal Chemistry (2024) 116497 doi |
Probing benzenesulfonamide–thiazolidinone hybrids as multitarget directed ligands for efficient control of type 2 diabetes mellitus through targeting the enzymes: α-glucosidase and carbonic anhydrase II European Journal of Medicinal Chemistry (2024) 116434 doi |
Discovery of novel diaryl substituted isoquinolin-1(2H)-one derivatives as hypoxia-inducible factor-1 signaling inhibitors for the treatment of rheumatoid arthritis European Journal of Medicinal Chemistry (2024) 116417 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 |
Arylsulfonamido-alkyl-sulfamates act as inhibitors of bovine carbonic anhydrase II European Journal of Medicinal Chemistry Reports 12 (2024) 100177 doi |
MultiCBlo: Enhancing predictions of compound-induced inhibition of cardiac ion channels with advanced multimodal learning International Journal of Biological Macromolecules (2024) 133825 doi |
In silico screening and in vivo experimental validation of 15-PGDH inhibitors from traditional Chinese medicine promoting liver regeneration International Journal of Biological Macromolecules (2024) 133263 doi |
Complete sequence randomness of lactate-based copolymers, LAHBs with varied lactate monomer fractions employing a series of propionyl-CoA transferases International Journal of Biological Macromolecules (2024) 133055 doi |
Identification of novel and potential inhibitors against the dengue virus NS2B/NS3 protease using virtual screening and biomolecular simulations International Journal of Biological Macromolecules 272 (2024) 132855 doi |
Design and discovery of anthranilamide derivatives as a potential treatment for neurodegenerative disorders via targeting cholinesterases and monoamine oxidases International Journal of Biological Macromolecules (2024) 132748 doi |
Design and discovery of urease and Helicobacter pylori inhibitors based on benzofuran/benzothiophene-sulfonate and sulfamate scaffolds for the treatment of ureolytic bacterial infections International Journal of Biological Macromolecules (2024) 132502 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 |
Multi-Target In-Silico modeling strategies to discover novel angiotensin converting enzyme and neprilysin dual inhibitors Scientific Reports 14 (1) (2024) 15991 doi |
Exploring the effects of naringin on oxidative stress-impaired osteogenic differentiation via the Wnt/β-catenin and PI3K/Akt pathways Scientific Reports 14 (1) (2024) 14047 doi |
Pharmacophore modelling based virtual screening and molecular dynamics identified the novel inhibitors and drug targets against Waddlia chondrophila Scientific Reports 14 (1) (2024) 13472 doi |
In silico design of peptide inhibitors for Dengue virus to treat Dengue virus-associated infections Scientific Reports 14 (1) (2024) 13130 doi |
Structural, dynamic behaviour, in-vitro and computational investigations of Schiff’s bases of 1,3-diphenyl urea derivatives against SARS-CoV-2 spike protein Scientific Reports 14 (1) (2024) 12588 doi |
Identification of small molecular inhibitors of SIRT3 by computational and biochemical approaches a potential target of breast cancer Scientific Reports 14 (1) (2024) 12475 doi |
Immunotherapy and drug sensitivity predictive roles of a novel prognostic model in hepatocellular carcinoma Scientific Reports 14 (1) (2024) 9509 doi |
Exploring a repurposed candidate with dual hIDO1/hTDO2 inhibitory potential for anticancer efficacy identified through pharmacophore-based virtual screening and in vitro evaluation Scientific Reports 14 (1) (2024) 9386 doi |
Predicting FFAR4 agonists using structure-based machine learning approach based on molecular fingerprints Scientific Reports 14 (1) (2024) 9398 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 |
Harnessing molecular hybridization approach to discover novel quinoline EGFR-TK inhibitors for cancer treatment 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 |
Chitosan–sulfonic acid-catalyzed green synthesis of naphthalene-based azines as potential anticancer agents Future Medicinal Chemistry (2024) doi |
Novel terpyridines as Staphylococcus aureus gyrase inhibitors: efficient synthesis and antibacterial assessment via solvent-drop grinding Future Medicinal Chemistry (2024) doi |
Caspase-Based Fusion Protein Technology: Substrate Cleavability Described by Computational Modeling and Simulation Journal of Chemical Information and Modeling (2024) doi |
Discovery of Novel Small Molecule Dual Inhibitor Targeting Toll-Like Receptors 7 and 9 Journal of Chemical Information and Modeling (2024) doi |
FerroLigandDB: A Ferroptosis Ligand Database of Structure–Activity Relations Journal of Chemical Information and Modeling (2024) doi |
Integrated Anchored Stapling and Hierarchical Dynamics: MSICDA-Driven CREBBP Bromodomain Inhibition Journal of Chemical Information and Modeling (2024) doi |
Assessment of Nucleobase Protomeric and Tautomeric States in Nucleic Acid Structures for Interaction Analysis and Structure-Based Ligand Design Journal of Chemical Information and Modeling (2024) doi |
PharmaCore: The Automatic Generation of 3D Structure-Based Pharmacophore Models from Protein/Ligand Complexes Journal of Chemical Information and Modeling (2024) doi |
Exploring the Limits of the Generalized CHARMM and AMBER Force Fields through Predictions of Hydration Free Energy of Small Molecules Journal of Chemical Information and Modeling (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 |
Synthesis, molecular modeling simulations and anticancer activity of some new Imidazo[2,1-b]thiazole analogues as EGFR/HER2 and DHFR inhibitors Bioorganic Chemistry 150 (2024) 107538 doi |
Design, synthesis, antineoplastic activity of new pyrazolo[3,4-d]pyrimidine derivatives as dual CDK2/GSK3β kinase inhibitors; molecular docking study, and ADME prediction Bioorganic Chemistry 150 (2024) 107566 doi |
Design, synthesis and mechanistic studies of novel arylformylhydrazone butylphenyltin complexes as potential anticancer agents Bioorganic Chemistry 149 (2024) 107502 doi |
Design, synthesis and cytotoxic evaluation of new thieno[2,3-d]pyrimidine analogues as VEGFR-2/AKT dual inhibitors, apoptosis and autophagy inducers Bioorganic Chemistry (2024) 107622 doi |
Exploring the unexplored chemical space: Rational identification of new Tafenoquine analogs with antimalarial properties Bioorganic Chemistry (2024) 107472 doi |
Discovery of selective TYK2 inhibitors: Design, synthesis, in vitro and in silico studies of promising hits with triazolopyrimidinone scaffold Bioorganic Chemistry (2024) 107430 doi |
Design and synthesis of novel JNK inhibitors targeting liver pyruvate kinase for the treatment of non-alcoholic fatty liver disease and hepatocellular carcinoma Bioorganic Chemistry (2024) 107425 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 |
TMV-CP based rational design and discovery of α-Amide phosphate derivatives as anti plant viral agents Bioorganic Chemistry (2024) 107415 doi |
Discovery of new 2-(3-(naphthalen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)thiazole derivatives with potential analgesic and anti-inflammatory activities: In vitro, in vivo and in silico investigations Bioorganic Chemistry (2024) 107372 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 |
Insights into the computer-aided drug design and discovery based on anthraquinone scaffold for cancer treatment: A systematic review PLOS ONE 19 (5) (2024) e0301396 doi |
In vitro biological evaluation and in silico insights into the antiviral activity of standardized olive leaves extract against SARS-CoV-2 PLOS ONE 19 (4) (2024) e0301086 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 |
Discovery of Heparin Mimetic, Potent, and Selective Inhibitors of Human Clotting Factor XIIIa ACS Omega (2024) doi |
Evaluating Molecular Complexity with Open-Source Machine Learning Approaches to Predict Process Mass Intensity ACS Omega (2024) doi |
Computational Insights into Amide Bond Formation Catalyzed by the Condensation Domain of Nonribosomal Peptide Synthetases ACS Omega (2024) doi |
Insights into Metabolites Profiling and Pharmacological Investigation of Aconitum heterophyllum wall ex. Royle Stem through Experimental and Bioinformatics Techniques ACS Omega (2024) doi |
Trans-Chalcone (1–3-diphenyl-2-propen-1-one) as a Therapeutic Candidate in Joint Inflammation via Reduction of TNF-α, IL-1β, IL-6, and IL-17 in Rodents: An In Vivo Study by RT-PCR and ELISA analysis ACS Omega (2024) doi |
Triggering Breast Cancer Apoptosis via Cyclin-Dependent Kinase Inhibition and DNA Damage by Novel Pyrimidinone and 1,2,4-Triazolo[4,3-a]pyrimidinone Derivatives ACS Omega (2024) doi |
Structure-Based Discovery of Allosteric Inhibitors Targeting a New Druggable Site in the Respiratory Syncytial Virus Polymerase ACS Omega (2024) doi |
Unveiling the Mechanisms of EGCG–p53 Interactions through Molecular Dynamics Simulations ACS Omega (2024) 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 |
Synthesis, In-Vitro, In-Vivo screening, and molecular docking of disubstituted aminothiazole derivatives and their selenium nanoparticles as potential antiparkinson agents Journal of Molecular Structure 1315 (2024) 138951 doi |
Exploring S-benzyl carbodithioates as urease inhibitors: synthesis, single crystal XRD, Hirshfeld surface analysis, enzyme inhibition and molecular modeling Journal of Molecular Structure 1311 (2024) 138444 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 |
Multifunctional anti-Alzheimer's agents: Synthesis, biological evaluation, and molecular docking study of new 2-phenoxyacetamide/3-phenoxypropanamide/4-oxobutanamide derivatives Journal of Molecular Structure (2024) 139106 doi |
Synthesis, crystal structure and anticancer activity of 4-chloro-2-methoxybenzoic acid transition metal complexes Journal of Molecular Structure (2024) 139080 doi |
Exploring the Anti-Cancer Properties of Azadirachta indica: In Silico and In Vitro Study of Its Phytochemicals against Hepatocellular Carcinoma Journal of Molecular Structure (2024) 138962 doi |
Synthesis of Novel (S)-Flurbiprofen-based Esters for Cancer Treatment by Targeting Thymidine Phosphorylase via Biomolecular Approaches Journal of Molecular Structure (2024) 138970 doi |
Furan-Oxadiazole Hybrids as Promising Antioxidants: Synthesis, Characterization, ADME and Molecular Docking Studies on Peroxiredoxin-2 Journal of Molecular Structure (2024) 138817 doi |
Newly synthesized based Schiff of phenylferrocene: molecular and crystal structures, Density Functional Theory calculations, Hirshfeld surface analyses, and improved molecular docking data Journal of Molecular Structure (2024) 138747 doi |
Synthesis and DFT-Optimized Structures of Hydrazonal-Based Compound: Biological Activity and Molecular Docking Journal of Molecular Structure (2024) 138746 doi |
Synthesis, characterization, DFT, ADMET, MD analysis and molecular docking of C-3 functionalized imidazo[1,2-a]pyridine motifs Journal of Molecular Structure (2024) 138658 doi |
Indole-based thiosemicarbazones for neurodegenerative diseases as prolyl oligopeptidase inhibitors Journal of Molecular Structure (2024) 138666 doi |
Bionic Synthesis of Novel Monoterpenoid Indole Alkaloid-like Analogs with Tyrosinase Inhibition Activity Based on Loganetin Journal of Molecular Structure (2024) 138608 doi |
Synthesis, spectroscopic characterization, DFT and molecular docking of N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl) naphthalene-1-sulfonamide derivatives Journal of Molecular Structure (2024) 138470 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 |
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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 |
Structure–Activity Relationships of the Fentanyl Scaffold: Identification of Antagonists as Potential Opioid Overdose Reversal Agents ACS Chemical Neuroscience (2024) doi |
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3-Position Biaryl Endochin-like Quinolones with Enhanced Antimalarial Performance ACS Infectious Diseases (2024) doi |
Substrate Analogues Entering the Lipoic Acid Salvage Pathway via Lipoate-Protein Ligase 2 Interfere with Staphylococcus aureus Virulence ACS Infectious Diseases (2024) doi |
Dual Strategy to Design New Agents Targeting Schistosoma mansoni: Advancing Phenotypic and SmCB1 Inhibitors for Improved Efficacy ACS Infectious Diseases (2024) doi |
Discovery of C-Linked Nucleoside Analogues with Antiviral Activity against SARS-CoV-2 ACS Infectious Diseases (2024) doi |
Macrocyclic Oxindole Peptide Epoxyketones─A Comparative Study of Macrocyclic Inhibitors of the 20S Proteasome ACS Medicinal Chemistry Letters (2024) doi |
Site-Specifically Modified Peptide Inhibitors of Protein Tyrosine Phosphatase 1B and T-Cell Protein Tyrosine Phosphatase with Enhanced Stability and Improved In Vivo Long-Acting Activity ACS Pharmacology & Translational Science (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 |
Ailanthone ameliorates pulmonary fibrosis by suppressing JUN-dependent MEOX1 activation Acta Pharmaceutica Sinica B (2024) doi |
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Putative mechanism of a multivitamin treatment against insulin resistance Adipocyte 13 (1) (2024) 2369777 doi |
An Endocellulase-triggered NO Targeted-Release Enzyme-Prodrug Therapy System and Its Application in Ischemia Injury Advanced Healthcare Materials n/a (n/a) (2024) 2401599 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 |
6-Octadecenoic and Oleic Acid in Liquid Smoke Rice Husk Showed COVID-19 Inhibitor Properties Advances in Pharmacological and Pharmaceutical Sciences 2024 (2024) 8105595 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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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 |
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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 |
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Application of an alchemical free energy method for the prediction of thermostable DuraPETase variants Applied Microbiology and Biotechnology 108 (1) (2024) 305 doi |
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Plant antiviral compounds containing pyrazolo [3,4-d] pyrimidine based on the systemin receptor model Arabian Journal of Chemistry (2024) 105849 doi |
Molecular determinants of olfactory receptor activation: Comparative analysis of Olfr205 and Olfr740 family member responses to indole Archives of Biochemistry and Biophysics 758 (2024) 110061 doi |
Modulation of Aryl Hydrocarbon Receptor Activity by Tyrosine Kinase Inhibitors (Ponatinib and Tofacitinib) Archives of Biochemistry and Biophysics (2024) 110088 doi |
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Machine Learning Advancements in Organic Synthesis: A Focused Exploration of Artificial Intelligence Applications in Chemistry Artificial Intelligence Chemistry (2024) 100049 doi |
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Identification of new potent NLRP3 inhibitors by multi-level in-silico approaches BMC Chemistry 18 (1) (2024) 76 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 |
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In silico homology modeling of dengue virus non-structural 4B (NS4B) protein and its molecular docking studies using triterpenoids BMC Infectious Diseases 24 (1) (2024) 688 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 |
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Dual targeting of TIGIT and PD-1 with a novel small molecule for cancer immunotherapy Biochemical Pharmacology (2024) 116162 doi |
Diosgenin improves post-myocardial infarction cardiac function via HAND2-induced angiogenesis Biochemical and Biophysical Research Communications (2024) 149941 doi |
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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 |
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Adapting Ferritin, a Naturally Occurring Protein Cage, to Modulate Intrinsic Agonism of OX40 Bioconjugate Chemistry (2024) doi |
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Characterization and efficacy of C60 nano-photosensitive drugs in colorectal cancer treatment Biomedicine & Pharmacotherapy 176 (2024) 116828 doi |
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Protective effect of esculentoside A against myocardial infarction via targeting C-X-C motif chemokine receptor 2 Biomedicine & Pharmacotherapy 174 (2024) 116529 doi |
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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 |
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Synthesis and structural optimization of oncolytic peptide LTX-315 Bioorganic & Medicinal Chemistry (2024) 117760 doi |
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Excelzyme: A Swiss University-Industry Collaboration for Accelerated Biocatalyst Development CHIMIA 78 (3) (2024) 108-117 doi |
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Chrysophanol induces apoptosis and ferroptosis of gastric cancer cells by targeted regulation of mTOR Chemical Biology & Drug Design 103 (1) (2024) e14417 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 |
In vivo analgesic, anti-inflammatory and molecular docking studies of S-naproxen derivatives Heliyon (2024) e24267 doi |
Antioxidants activity, metabolic profiling, in-silico molecular docking and ADMET analysis of nano selenium treated sesame seed bioactive compounds as potential novel drug targets against cardiovascular disease related receptors Heliyon (2024) doi |
Discovery of new alpha-glucosides, antiglycation agent, and in silico study of 2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-methoxy-4H-chromen-4-one isolated from Pistacia chinensis Heliyon 10 (5) (2024) doi |
Computational investigation of turmeric phytochemicals targeting PTR1 enzyme of Leishmania species Heliyon 10 (6) (2024) doi |
Anti-virulence potential of patuletin, a natural flavone, against Staphylococcus aureus: In vitro and In silico investigations Heliyon (2024) doi |
Binding of green tea epigallocatechin gallate to the arginine kinase active site from the brown recluse spider (Loxosceles laeta): A potential synergist to chemical pesticides Heliyon 10 (13) (2024) doi |
Synthesis, DFT, and in silico Biological Evaluation of Chalcone Bearing Pyrazoline Ring Against Helicobacter pylori Receptors Heliyon (2024) doi |
Antimicrobial Topical Polymeric Films Loaded with Acetyl-11-keto-β-boswellic acid (AKBA) and Silver Nanoparticles: Optimization, Characterization, and Biological Activity Heliyon (2024) doi |
One pot synthesis of 5-hydroxyalkylated thiadiazine thiones: Implication in pain management and bactericidal properties Heliyon (2024) doi |
Discovery of new thiazolidine-2,4-dione derivatives as potential VEGFR-2 inhibitors: In vitro and in silico studies Heliyon (2024) doi |
Facile one-pot synthesis and in silico study of new heterocyclic scaffolds with 4-pyridyl moiety: Mechanistic insights and X-ray crystallographic elucidation Heliyon 10 (7) (2024) doi |
Integrative transcriptomic and genomic analyses unveil the IFI16 variants and expression as a MASLD progression markers Hepatology (2024) doi |
Eliciting a single amino acid change by vaccination generates antibody protection against group 1 and group 2 influenza A viruses Immunity (2024) doi |
Experimental investigation and molecular simulations of quinone related compounds as COX/LOX inhibitors Inflammopharmacology (2024) doi |
Neuroprotective effects of rutin against cuprizone-induced multiple sclerosis in mice Inflammopharmacology (2024) doi |
Identification of novel immuno-oncology compounds as VISTA-Inhibitors for cancer therapy: A computational approach integrating virtual screening and molecular dynamics simulation Informatics in Medicine Unlocked (2024) 101461 doi |
Unveiling the potential of Traditional Chinese Medicines in combating NorA-mediated S. aureus drug resistance. A molecular dynamic study Inorganic Chemistry Communications 167 (2024) 112771 doi |
Antimicrobial and anticancer insights of cinnamaldehyde Schiff bases and metal complexes Inorganic Chemistry Communications (2024) 112724 doi |
Design and Synthesis of Pyridine Bis-Hydrazone Metal Complexes of Co(II), Cu(II), and Hg(II): Spectral, Gaussian, Electrochemical, Biological, Drug-Likeness and Molecular Docking Investigations Inorganic Chemistry Communications 162 (2024) 112188 doi |
Synthesis, structure, surface analysis, molecular docking, physico-chemical characteristics, and DFT calculus discussion of a novel hybrid perovskite material: (C5H6ClN2)2HgCl4 Inorganic Chemistry Communications 160 (2024) 111966 doi |
Dna-binding and antiproliferative properties of Palladium(II) complexes with tridentate ligands Inorganica Chimica Acta 561 (2024) 121851 doi |
PANoptosis: Novel insight into regulated cell death and its potential role in cardiovascular diseases (Review) Int J Mol Med 54 (3) (2024) 74 doi |
Promotion of apoptosis in melanoma cells by taxifolin through the PI3K/AKT signaling pathway: Screening of natural products using WGCNA and CMAP platforms International Immunopharmacology 138 (2024) 112517 doi |
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 |
1-Ethoxycarbonyl-beta-carboline inhibits the M2 polarization of tumor-associated macrophages: A study based on network pharmacology and molecular docking analyses International Immunopharmacology 131 (2024) 111907 doi |
L-arginine attenuates Streptococcus uberis-induced inflammation by decreasing miR155 level International Immunopharmacology 130 (2024) 111638 doi |
Gentianine alleviates dextran sulfate sodium-induced ulcerative colitis via inhibition of TLR4/NLRP3-mediated pyroptosis International Immunopharmacology 126 (2024) 111214 doi |
Current perspectives and trend of computer-aided drug design: a review and bibliometric analysis International Journal of Surgery (2024) doi |
Rational Design of Triazinone Derivatives with Low Bee Toxicity Based on the Binding Mechanism of Neonicotinoids to Apis mellifera Journal of Agricultural and Food Chemistry (2024) doi |
Thermo-Alkali-Tolerant Recombinant Laccase from Bacillus swezeyi and Its Degradation Potential against Zearalenone and Aflatoxin B1 Journal of Agricultural and Food Chemistry (2024) doi |
Discovery of Novel Pyridazine Herbicides Targeting Phytoene Desaturase with Scaffold Hopping Journal of Agricultural and Food Chemistry (2024) doi |
Design, Synthesis, and 3D-QASR of 2-Ar-1,2,3-triazole Derivatives Containing Hydrazide as Potential Fungicides Journal of Agricultural and Food Chemistry (2024) doi |
A Novel Peptidomimetic Insecticide: Dippu-AstR-Based Rational Design and Biological Activity of Allatostatin Analogs Journal of Agricultural and Food Chemistry (2024) doi |
A Potential Multitarget Insect Growth Regulator Candidate: Design, Synthesis, and Biological Activity of Novel Acetamido Derivatives Containing Hexacyclic Pyrazole Carboxamides Journal of Agricultural and Food Chemistry (2024) doi |
Fungal Prenyltransferase AnaPT and Its F265 Mutants Catalyze the Dimethylallylation at the Nonaromatic Carbon of Phloretin Journal of Agricultural and Food Chemistry (2024) doi |
Functional Characterization of the Niemann–Pick C2 Protein BdioNPC2b in the Parasitic Wasp Baryscapus dioryctriae (Chalcidodea: Eulophidae) Journal of Agricultural and Food Chemistry (2024) doi |
Myricetin Induces Ferroptosis and Inhibits Gastric Cancer Progression by Targeting NOX4 Journal of Agricultural and Food Chemistry (2024) doi |
Unveiling Vacuolar H+-ATPase Subunit a as the Primary Target of the Pyridinylmethyl-Benzamide Fungicide, Fluopicolide Journal of Agricultural and Food Chemistry (2024) doi |
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 |
Patterns of alteration in boar semen quality from 9 to 37 months old and improvement by protocatechuic acid Journal of Animal Science and Biotechnology 15 (1) (2024) 78 doi |
Bioactive prenylated c6–c3 derivatives from the roots of Illicium brevistylum Journal of Asian Natural Products Research (2024) 1-13 doi |
Fatty Acid Binding to the Human Transport Proteins FABP3, FABP4, and FABP5 from a Ligand’s Perspective Journal of Biological Chemistry (2024) 107396 doi |
Engineering a Human P2X2 Receptor with Altered Ligand Selectivity in Yeast Journal of Biological Chemistry (2024) 107248 doi |
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 |
The origin of esterase activity of Parkinson's disease causative factor DJ-1 implied by evolutionary trace analysis of its prokaryotic homolog HchA Journal of Biological Chemistry (2024) doi |
Novel hydrazone schiff’s base derivatives of polyhydroquinoline: synthesis, in vitro prolyl oligopeptidase inhibitory activity and their Molecular docking study Journal of Biomolecular Structure and Dynamics (2024) 1-15 doi |
Discovery of novel IDO1/TDO2 dual inhibitors: a consensus Virtual screening approach with molecular dynamics simulations, and binding free energy analysis Journal of Biomolecular Structure and Dynamics (2024) 1-17 doi |
Novel cyanochalcones as potential anticancer agents: apoptosis, cell cycle arrest, DNA binding, and molecular docking studies Journal of Biomolecular Structure and Dynamics (2024) 1-19 doi |
The in vitro and in vivo antiviral effects of IGF1R inhibitors against respiratory syncytial virus infection Journal of Biomolecular Structure and Dynamics (2024) 1-12 doi |
Utilizing the drug repurposing strategy on current drugs: new leads for peptic ulcers via biochemical and biomolecular dynamics studies Journal of Biomolecular Structure and Dynamics (2024) 1-14 doi |
Machine learning and molecular simulation-based protocols to identify novel potential inhibitors for reverse transcriptase against HIV infections Journal of Biomolecular Structure and Dynamics (2024) 1-14 doi |
QM/MM investigation of the discriminatory pre-transfer editing mechanism operated by Lysyl-tRNA synthetase Journal of Biomolecular Structure and Dynamics (2024) 1-9 doi |
Synthesis, biological profile and computational insights of new derivatives of benzo [B][1,4] diazepines as prospective anticancer agents for inhibiting the CDK-2 protein Journal of Biomolecular Structure and Dynamics (2024) 1-16 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 |
Enzymatic one-step synthesis of natural 2-pyrones and new-to-nature derivatives from coenzyme A esters Journal of Biotechnology (2024) doi |
Construction of Virtual Compound Library and Screening of Acetylcholinesterase Inhibitor for the Medicinal Chemistry Laboratory Journal of Chemical Education (2024) doi |
Application of Generative Artificial Intelligence in Predicting Membrane Partitioning of Drugs: Combining Denoising Diffusion Probabilistic Models and MD Simulations Reduces the Computational Cost to One-Third Journal of Chemical Theory and Computation (2024) doi |
Subpocket-Based Analysis Approach for the Protein Pocket Dynamics Journal of Chemical Theory and Computation (2024) doi |
The Role of Force Fields and Water Models in Protein Folding and Unfolding Dynamics Journal of Chemical Theory and Computation (2024) doi |
Structural study of a light chain mispaired bispecific predicts mechanism of downstream separation Journal of Chromatography A (2024) 465117 doi |
Machine learning models and performance dependency on 2D chemical descriptor space for retention time prediction of pharmaceuticals Journal of Chromatography A (2024) 465109 doi |
Structural, Surface Interactions, Physicochemical, and Molecular Docking Evaluation of a New Hybrid 4-Chloroanilinium Trichloromercurate (II) Hybrid Material Journal of Cluster Science (2024) doi |
Inhibition of Propionibacterium acnes by refined bamboo vinegar and preparation of the slow-release system with bamboo charcoal as the carrier Journal of Dermatologic Science and Cosmetic Technology (2024) 100016 doi |
Antiviral potential of rosuvastatin and hesperidin in combination with favipiravir liposomal nanoformulations in targeting the main protease (Mpro) of SARS-CoV-2: Molecular docking, molecular dynamics and in-vitro studies Journal of Drug Delivery Science and Technology (2024) 105799 doi |
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 |
Imparting aromaticity to 2-pyridone derivatives by O-alkylation resulted in new competitive and non-competitive PIM-1 kinase inhibitors with caspase-activated apoptosis Journal of Enzyme Inhibition and Medicinal Chemistry 39 (1) (2024) 2304044 doi |
Exploring of N-phthalimide-linked 1,2,3-triazole analogues with promising anti-SARS-CoV-2 activity: synthesis, biological screening, and molecular modelling studies Journal of Enzyme Inhibition and Medicinal Chemistry 39 (1) (2024) 2351861 doi |
Comparative metabolic study of the chloroform fraction of three Cystoseira species based on UPLC/ESI/MS analysis and biological activities Journal of Enzyme Inhibition and Medicinal Chemistry 39 (1) (2024) 2292482 doi |
Novel isobavachalcone derivatives induce apoptosis and necroptosis in human non-small cell lung cancer H1975 cells Journal of Enzyme Inhibition and Medicinal Chemistry 39 (1) (2024) 2292006 doi |
Development of certain benzylidene coumarin derivatives as anti-prostate cancer agents targeting EGFR and PI3Kβ kinases Journal of Enzyme Inhibition and Medicinal Chemistry 39 (1) (2024) 2311157 doi |
Novel dual-targeting inhibitors of NSD2 and HDAC2 for the treatment of liver cancer: structure-based virtual screening, molecular dynamics simulation, and in vitro and in vivo biological activity evaluations Journal of Enzyme Inhibition and Medicinal Chemistry 39 (1) (2024) 2289355 doi |
Design, synthesis, and apoptotic antiproliferative action of new 1,2,3-triazole/1,2,4-oxadiazole hybrids as dual EGFR/VEGFR-2 inhibitors Journal of Enzyme Inhibition and Medicinal Chemistry 39 (1) (2024) 2305856 doi |
Discovery of novel and potent dual-targeting AXL/HDAC2 inhibitors for colorectal cancer treatment via structure-based pharmacophore modelling, virtual screening, and molecular docking, molecular dynamics simulation studies, and biological evaluation Journal of Enzyme Inhibition and Medicinal Chemistry 39 (1) (2024) 2295241 doi |
Chemical profile and radical scavenging of the Psidium guajava flower’s essential oil: Molecular docking study on the human cytochrome P450 CYP2C9 Journal of Essential Oil Bearing Plants (2024) 1-15 doi |
Chemical composition of leaf essential oil of Schinopsis lorentzii and its inhibitory effects against key enzymes relevant to type-2 diabetes: an emphasis on GC-MS chemical profiling and molecular docking studies Journal of Essential Oil Bearing Plants (2024) 1-13 doi |
Ligustilide covalently binds to Cys703 in the pre-S1 helix of TRPA1, blocking the opening of channel and relieving pain in rats with acute soft tissue injury Journal of Ethnopharmacology 330 (2024) 118217 doi |
Si-Wu-Tang attenuates hepatocyte PANoptosis and M1 polarization of macrophages in non-alcoholic fatty liver disease by influencing the intercellular transfer of mtDNA Journal of Ethnopharmacology 328 (2024) 118057 doi |
Exploring the Anti-Inflammatory and Immune Regulatory Effects of Taohe Chengqi Decoction in Sepsis-Induced Lung Injury Journal of Ethnopharmacology (2024) 118404 doi |
Safranal alleviates pentetrazole-induced epileptic seizures in mice by inhibiting the NF-κB signaling pathway and mitochondrial-dependent apoptosis through GSK-3β inactivation Journal of Ethnopharmacology (2024) 118408 doi |
Bioactive compound schaftoside from Clinacanthus nutans attenuates acute liver injury by inhibiting ferroptosis through activation the Nrf2/GPX4 pathway Journal of Ethnopharmacology (2024) 118135 doi |
Human UDP-glucuronosyltransferase 1As catalyze aristolochic acid D O-glucuronidation to form a lesser nephrotoxic glucuronide Journal of Ethnopharmacology (2024) 118116 doi |
Characterization of the glucuronidating pathway of pectolinarigenin, the major active constituent of the Chinese medicine Daji, in humans and its influence on biological activities Journal of Ethnopharmacology 319 (2024) 117280 doi |
Evaluation of novel carriers for enhanced dissolution of lycopene Journal of Food Measurement and Characterization (2024) doi |
Identification of ginsenoside components from adventitious root of ginseng and their hypoglycemic effects on T1DM mice: A network pharmacology and animal experiment study Journal of Functional Foods 116 (2024) 106083 doi |
Uxi (Endopleura uchi (Huber) Cuatrec) bark extract mitigates HFD-induced adiposity in rats via targeting oxidative stress, and lipogenic genes expression Journal of Functional Foods 114 (2024) 106034 doi |
Structural analysis, anti-inflammatory activity of the main water-soluble acidic polysaccharides (AGBP-A3) from Panax quinquefolius L berry Journal of Ginseng Research (2024) doi |
Acute exposure to tris(2,4-di-tert-butylphenyl)phosphate elicits cardiotoxicity in zebrafish (Danio rerio) larvae via inducing ferroptosis Journal of Hazardous Materials 471 (2024) 134389 doi |
Hybrid non-animal modeling: A mechanistic approach to predict chemical hepatotoxicity Journal of Hazardous Materials (2024) 134297 doi |
Characteristics and catalytic mechanism of a novel multifunctional oxidase, CpmO, for chloramphenicols degradation from Sphingobium sp. WTD-1 Journal of Hazardous Materials 465 (2024) 133348 doi |
A novel homozygous variant of the PIGK gene caused by paternal disomy in a patient with neurodevelopmental disorder, cerebellar atrophy, and seizures Journal of Human Genetics (2024) doi |
Site-specific Antibody-Nitric Oxide Conjugate HN02 Possesses Improved Antineoplastic and Safety Properties Journal of Immunotherapy (2024) doi |
Hydrazine-derived salts: Unveiling their diverse potential through synthesis, characterization, pharmacology, and theoretical analysis Journal of Industrial and Engineering Chemistry (2024) doi |
Effect of WQ-3334 on Campylobacter jejuni carrying a DNA gyrase with dominant amino acid substitutions conferring quinolone resistance Journal of Infection and Chemotherapy (2024) doi |
Synthesis, characterization and discovery of multiple anticancer mechanisms of dibutyltin complexes based on salen-like ligands Journal of Inorganic Biochemistry 251 (2024) 112434 doi |
Alisol B 23-acetate promotes white adipose tissue browning to mitigate high-fat diet-induced obesity by regulating mTOR-SREBP1 signaling Journal of Integrative Medicine (2024) doi |
Synthesis of a pincer bis-hydrazone chelator for coordination, thermal, electrochemical, and biological investigations with CuII, CoII, and HgII Journal of Molecular Liquids 408 (2024) 125375 doi |
Unraveling the enigma: Probing the unconventional binding site and binding mechanism of entrectinib with human serum albumin through spectroscopic, molecular docking, and dynamic simulation analyses Journal of Molecular Liquids (2024) 125447 doi |
Unlocking potential diabetes therapeutics: Insights into alpha-glucosidase inhibition Journal of Molecular Liquids 400 (2024) 124572 doi |
Insights into the potential toxicity of Zn(II) to catalase and their binding mechanisms Journal of Molecular Liquids 394 (2024) 123760 doi |
Rogersonins C–F, 9H-Imidazo[2,1-i]purine-Incorporating Adenine-Polyketide Hybrids from an Ophiocordyceps-Associated Clonostachys rogersoniana Journal of Natural Products (2024) doi |
Transient Receptor Potential Melastatin 7 (TRPM7) Ion Channel Inhibitors: Preliminary SAR and Conformational Studies of Xenicane Diterpenoids from the Hawaiian Soft Coral Sarcothelia edmondsoni Journal of Natural Products (2024) doi |
Elucidating the Mechanism of Metabolism of Cannabichromene by Human Cytochrome P450s Journal of Natural Products (2024) doi |
Synthesis, Characterizations, and Anticancer Properties of Bifunctional System Based on Gold(I) Alkynyl and Antipyrine Journal of Organometallic Chemistry (2024) 123241 doi |
Atorvastatin loaded lecithin-coated zein nanoparticles based thermogel for the intra-articular management of osteoarthritis: in-silico, in-vitro, and in-vivo studies Journal of Pharmaceutical Investigation (2024) doi |
DSC Derived (Ea & ΔG) Energetics and Aggregation Predictions for mAbs Journal of Pharmaceutical Sciences (2024) doi |
The screened compounds from Ligustri Lucidi Fructus using the immobilized calcium sensing receptor column exhibit osteogenic activity in vitro Journal of Pharmaceutical and Biomedical Analysis (2024) 116192 doi |
Drug loading strategy of modular self-assembly mode: Curcumin pyrimidine derivatives mediated by pH-sensitive materials Journal of Polymer Science n/a (n/a) (2024) doi |
Green synthesis of bio-mediated silver nanoparticles from Persea americana peels extract and evaluation of their biological activities: In vitro and in silico insights Journal of Saudi Chemical Society (2024) 101863 doi |
Innovation, structural inspection for new mixed complexes: DNA binding, biomedical applications and molecular docking approaches Journal of Taibah University for Science 18 (1) (2024) 2350087 doi |
Dual targeting non-overlapping epitopes in HER2 domain IV substantially enhanced HER2/HER2 homodimers and HER2/EGFR heterodimers internalization leading to potent antitumor activity in HER2-positive human gastric cancer Journal of Translational Medicine 22 (1) (2024) 641 doi |
Hexestrol, an estrogen receptor agonist, inhibits Lassa virus entry Journal of Virology 0 (0) (2024) e00714-24 doi |
Computational Insight and Anticancer Effect of Cinnamic Acid-Derivative Amide Compounds Journal of the Brazilian Chemical Society 35 (2024) doi |
2′,3′ cyclic nucleotide 3′ phosphodiesterase 1 functional isoform antagonizes HIV-1 particle assembly Life Science Alliance 7 (3) (2024) e202302188 doi |
5,7,4′-Trimethoxyflavone triggers cancer cell PD-L1 ubiquitin–proteasome degradation and facilitates antitumor immunity by targeting HRD1 MedComm 5 (7) (2024) e611 doi |
Bexagliflozin: a comprehensive review of a recently approved SGLT2 inhibitor for the treatment of type 2 diabetes mellitus Medicinal Chemistry Research (2024) doi |
Design and synthesis of indole-based elipticine analogues as topoisomerase IIβ inhibitors Medicinal Chemistry Research (2024) doi |
Structural simplification and ester bond flipping lead to bis-benzodioxole derivatives as potential hypolipidemic and hepatoprotective agent Medicinal Chemistry Research (2024) doi |
Design, synthesis, and biochemical and computational screening of novel oxindole derivatives as inhibitors of Aurora A kinase and SARS-CoV-2 spike/host ACE2 interaction Medicinal Chemistry Research (2024) doi |
Adenine derivatives as inhibitors of the casein kinase CK1delta enzyme Medicinal Chemistry Research (2024) doi |
Surface-associated residues in subtilisins contribute to poly-L-lactic acid depolymerization via enzyme adsorption Microbial Biotechnology 17 (6) (2024) e14473 doi |
Highly-efficient selection of interferon gamma-specific aptamers and development of a sensitive fiber-optic evanescent wave aptasensor Microchemical Journal (2024) 110829 doi |
Zirconium-based hydrophobic-MOFs as innovative electrode modifiers for flibanserin determination: Exploring the electrooxidation mechanism using a comprehensive spectroelectrochemical study Microchimica Acta 191 (5) (2024) 236 doi |
A selective Fibroblast Growth Factor Receptor 1/2 PROTAC degrader with antitumor activity Molecular Cancer Therapeutics (2024) doi |
Design, spectroscopic characterizations, and biological investigation of oxospiro[chromine-4,3-indolene]-based compounds as promising antiproliferative EGFR inhibitors and antimicrobial agents Molecular Diversity (2024) doi |
Computational study on the binding mechanism of allosteric drug TNO155 inhibiting SHP2E76A Molecular Diversity (2024) doi |
Design and synthesis of N-aryl-2-trifluoromethyl-quinazoline-4-amine derivatives as potential Werner-dependent antiproliferative agents Molecular Diversity (2024) doi |
Rational design, synthesis, biological evaluation, and molecular modeling of novel naphthamide derivatives possessing potent, reversible, and competitive inhibitory mode of action over human monoamine oxidase Molecular Diversity (2024) doi |
Taming the cytokine storm: small molecule inhibitors targeting IL-6/IL-6α receptor Molecular Diversity (2024) doi |
A deep learning-based theoretical protocol to identify potentially isoform-selective PI3Kα inhibitors Molecular Diversity (2024) doi |
Exploring drug repositioning possibilities of kinase inhibitors via molecular simulation** Molecular Informatics n/a (n/a) (2024) e202300336 doi |
Synthesis and Evaluation of [18F]AlF-NOTA-c-DVAP: A Novel PET Probe for Imaging GRP78 in Cancer Molecular Pharmaceutics (2024) doi |
Quantifying Protein Shape to Elucidate Its Influence on Solution Viscosity in High-Concentration Electrolyte Solutions Molecular Pharmaceutics (2024) doi |
Prediction of Human Clearance Using In Silico Models with Reduced Bias Molecular Pharmaceutics (2024) doi |
Structure-activity relationships of serotonergic 5-MeO-DMT derivatives: insights into psychoactive and thermoregulatory properties Molecular Psychiatry (2024) doi |
Mutant anaplastic lymphoma kinase inhibitor identification by integrated in silico approaches Molecular Simulation (2024) 1-16 doi |
Unique quinoline orientations shape the modified aptamer to sclerostin for enhanced binding affinity and bone anabolic potential Molecular Therapy 35 (1) (2024) doi |
Xanthine oxidase inhibitory constituents from the roots of Ampelopsis japonica Natural Product Research (2024) 1-10 doi |
Identification and α-glucosidase inhibitory activity evaluation of two new coumarins derived from Mansonia gagei J. R. Drumm Natural Product Research (2024) 1-6 doi |
Biological evaluation of levofloxacin and its thionated derivatives: antioxidant activity, aldehyde dehydrogenase enzyme inhibition, and cytotoxicity on A549 cell line Naunyn-Schmiedeberg's Archives of Pharmacology (2024) doi |
Functionalized siRNA-chitosan nanoformulations promote triple-negative breast cancer cell death via blocking the miRNA-21/AKT/ERK signaling axis: in-silico and in vitro studies Naunyn-Schmiedeberg's Archives of Pharmacology (2024) doi |
Attenuation of Streptozotocin-Induced Diabetic Neuropathic Allodynia by Flavone Derivative Through Modulation of GABA-ergic Mechanisms and Endogenous Biomarkers Neurochemical Research (2024) doi |
Engineering spacer specificity of the Cre/loxP system Nucleic Acids Research (2024) gkae481 doi |
ChemFH: an integrated tool for screening frequent false positives in chemical biology and drug discovery Nucleic Acids Research (2024) gkae424 doi |
BOD1L mediates chromatin binding and non-canonical function of H3K4 methyltransferase SETD1A Nucleic Acids Research (2024) gkae605 doi |
Synthesis, antimicrobial, and in silico studies of c5′-O-substituted cytidine derivatives: cinnamoylation leads to improvement of antimicrobial activity Nucleosides, Nucleotides & Nucleic Acids (2024) 1-39 doi |
Genetic regions affecting the replication and pathogenicity of dengue virus type 2 PLOS Neglected Tropical Diseases 18 (1) (2024) e0011885 doi |
Loxapine inhibits replication of hepatitis A virus in vitro and in vivo by targeting viral protein 2C PLOS Pathogens 20 (3) (2024) e1012091 doi |
In silico and in vitro evaluation of the anti-virulence potential of patuletin, a natural methoxy flavone, against Pseudomonas aeruginosa PeerJ 12 (2024) e16826 doi |
Discovery and Biological Characterization of a Novel Mesoionic Insecticide Fenmezoditiaz Pest Management Science n/a (n/a) (2024) doi |
Effects of penthiopyrad on the hypothalamic-pituitary-thyroid (HPT) axis in zebrafish Pesticide Biochemistry and Physiology 202 (2024) 105961 doi |
Two point mutations N771S and K847N in the VHA-a of Phytophthora litchii confer resistance to fluopimomide Pesticide Biochemistry and Physiology (2024) 105900 doi |
Analysis of resistance risk and mechanism of the 14α-demethylation inhibitor ipconazole in Fusarium pseudograminearum Pesticide Biochemistry and Physiology 199 (2024) 105786 doi |
Tabersonine enhances cisplatin sensitivity by modulating Aurora kinase A and suppressing epithelial–mesenchymal transition in triple-negative breast cancer Pharmaceutical Biology 62 (1) (2024) 394-403 doi |
Relative Performance of Volume of Distribution Prediction Methods for Lipophilic Drugs with Uncertainty in LogP Value Pharmaceutical Research (2024) doi |
Structure Based Machine Learning Prediction of Retention Times for LC Method Development of Pharmaceuticals Pharmaceutical Research (2024) doi |
3’-Methyl-4-thio-1H-tetrahydropyranspiro-5’-hydantoin platinum complex as a novel deoxyribonuclease I inhibitor Pharmacia 71 (2024) 1-7 doi |
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Estimation of the Binding Affinities of Glycogen Phosphorylase Inhibitors by Molecular Docking to Support the Treatment of Type 2 Diabetes Physical Chemistry Research (2024) doi |
Identification of cyclooxygenase-II inhibitory saponins from fenugreek wastes: Insights from liquid chromatography–tandem mass spectrometry metabolomics, molecular networking, and molecular docking Phytochemical Analysis n/a (n/a) (2024) doi |
Globunoids A−D, undescribed bichalconoid and biflavanoids with α-glucosidase and α-amylase inhibitory activities from Knema globularia stems Phytochemistry (2024) 114066 doi |
Targeted isolation of sorbicilinoids from a deep-sea derived fungus with anti-neuroinflammatory activities Phytochemistry (2024) 113976 doi |
Anti-plasmodial limonoids from Khaya anthotheca (Welw.) C.DC Phytochemistry Letters 61 (2024) 1-6 doi |
Integrated bioinformatics and multiomics reveal Liupao tea extract alleviating NAFLD via regulating hepatic lipid metabolism and gut microbiota Phytomedicine (2024) 155834 doi |
In vitro and in vivo enhancement effect of glabridin on the antibacterial activity of colistin, against multidrug resistant Escherichia coli strains Phytomedicine (2024) 155732 doi |
Targeting the smooth muscle cell KEAP1-Nrf2-STING axis with pterostilbene attenuates abdominal aortic aneurysm Phytomedicine (2024) 155696 doi |
Muscone restores anoikis sensitivity in TMZ-resistant glioblastoma cells by suppressing TOP2A via the EGFR/Integrin β1/FAK signaling pathway Phytomedicine (2024) 155714 doi |
Asiaticoside exerts neuroprotection through targeting NLRP3 inflammasome activation in vitro and in vivo Phytomedicine (2024) 155494 doi |
Salidroside protects pulmonary artery endothelial cells against hypoxia-induced apoptosis via the AhR/NF-κB and Nrf2/HO-1 pathways Phytomedicine (2024) 155376 doi |
LC/MS-Based Metabolomics Reveals Chemical Variations of Two Broccoli Varieties in Relation to Their Anticholinesterase Activity: In vitro and In silico Studies Plant Foods for Human Nutrition (2024) doi |
Characterization of cinnamate 4-hydroxylase (CYP73A) and p-coumaroyl 3′-hydroxylase (CYP98A) from Leucojum aestivum, a source of Amaryllidaceae alkaloids Plant Physiology and Biochemistry (2024) 108612 doi |
Accumulation of the bitter substance quercetin mediated by the overexpression of a novel seed-specific gene FtRDE2 in Tartary buckwheat Plant Physiology and Biochemistry 207 (2024) 108402 doi |
Ethyl vinyl ketone activates oxidative and calcium burst and CML8-ACA8 participates in calcium recovery in Arabidopsis leaves Plant Physiology and Biochemistry 206 (2024) 108240 doi |
Furan-based chalcone protects β-cell damage and improves glucose uptake in alloxan-induced zebrafish diabetic model via influencing Peroxisome Proliferator-Activated Receptor Agonists (PPAR-γ) signaling Process Biochemistry (2024) doi |
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 |
Antiviral activity of sulphated specialized metabolites from sea urchin Clypeaster humilis: in vitro and in silico studies RSC Advances 14 (20) (2024) 14185-14193 doi |
Synthesis of hydrazone-based polyhydroquinoline derivatives – antibacterial activities, α-glucosidase inhibitory capability, and DFT study RSC Advances 14 (16) (2024) 10978-10994 doi |
ProteoMutaMetrics: machine learning approaches for solute carrier family 6 mutation pathogenicity prediction RSC Advances 14 (19) (2024) 13083-13094 doi |
Novel sulfonamide derivatives as multitarget antidiabetic agents: design, synthesis, and biological evaluation RSC Advances 14 (11) (2024) 7664-7675 doi |
New pyrazolylindolin-2-one based coumarin derivatives as anti-melanoma agents: design, synthesis, dual BRAFV600E/VEGFR-2 inhibition, and computational studies RSC Advances 14 (9) (2024) 5907-5925 doi |
Ligand based pharmacophore modelling and integrated computational approaches in the quest for small molecule inhibitors against hCA IX RSC Advances 14 (5) (2024) 3346-3358 doi |
β-Enaminonitrile in the synthesis of tetrahydrobenzo[b]thiophene candidates with DFT simulation, in vitro antiproliferative assessment, molecular docking, and modeling pharmacokinetics RSC Advances 14 (26) (2024) 18417-18430 doi |
New pyrazolo[3,4-d]pyrimidine derivatives as EGFR-TK inhibitors: design, green synthesis, potential anti-proliferative activity and P-glycoprotein inhibition RSC Advances 14 (3) (2024) 1995-2015 doi |
Exploring Cassia mimosoïdes as a promising natural source of steroids with potent anti-cancer, urease inhibition, and antimicrobial properties RSC Advances 14 (13) (2024) 9159-9168 doi |
Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents 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 |
Design, synthesis and biological evaluation of novel morpholinopyrimidine-5-carbonitrile derivatives as dual PI3K/mTOR inhibitors RSC Medicinal Chemistry (2024) doi |
New pyrazole-pyridazine hybrids as selective COX-2 inhibitors: Design, synthesis, molecular docking, in silico studies and investigation of the anti-inflammatory potential by evaluation of TNF-α, IL-6, PGE-2 and NO in LPS-induced RAW264.7 macrophages RSC Medicinal Chemistry (2024) doi |
Discovery of dibenzylbutane lignan LCA derivatives as potent anti-inflammatory agents RSC Medicinal Chemistry (2024) doi |
Amine-containing Donepezil Analogues as Potent Acetylcholinesterase Inhibitors with Increased Polarity RSC Medicinal Chemistry (2024) doi |
Systematic computational strategies for identifying protein targets and lead discovery 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 |
Ionic liquid strategy for chitosan production from chitin and molecular insights RSC Sustainability (2024) doi |
GSTP alleviates acute lung injury by S-glutathionylation of KEAP1 and subsequent activation of NRF2 pathway Redox Biology 71 (2024) 103116 doi |
Enhancing nematicidal effect of prodigiosin via micro-encapsulation using chitosan as a novel carrier substance Research on Chemical Intermediates (2024) doi |
Novel synthesis and evaluation of oligonucleotides containing (S)-5′-C-aminopropyl-modified thymidine analogs for RNase H-dependent antisense therapy Results in Chemistry (2024) 101648 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 |
Design and synthesis of guaiacol-based fibrate derivatives with potential hypolipidemic and liver protective actions Results in Chemistry 7 (2024) 101400 doi |
Synthesis of Myrtucommulone D: A Selective Inhibitor of Tyrosyl-DNA Phosphodiesterase 2 Promoting Drug Resistance Reversal in Lung Cancer Cells Revista Brasileira de Farmacognosia (2024) doi |
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 |
Advancing liposome technology for innovative strategies against malaria Saudi Pharmaceutical Journal 32 (6) (2024) 102085 doi |
A molecular glue degrader of the WIZ transcription factor for fetal hemoglobin induction Science 385 (6704) (2024) 91-99 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 |
Novel mechanistic insights into Cr(VI) and Cr(III) induced discrepancies of cellular toxicity and oxidative injury events in Eisenia fetida Science of The Total Environment 944 (2024) 173970 doi |
Hepatic toxicity prediction of bisphenol analogs by machine learning strategy Science of The Total Environment 934 (2024) 173420 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 |
Unraveling fiscalin derivatives' interactions with P-glycoprotein: a computational study Scientific Letters 1 (Sup 1) (2024) 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 |
Unraveling the antiviral activity of Stachytarpheta cayennensis against SARS-CoV-2 variants using in vitro and molecular docking analysis South African Journal of Botany 169 (2024) 567-575 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 |
Effects of ginkgo flavone aglycone on atherosclerosis based on network pharmacology, molecular docking, and in vitro experiments TMR Modern Herbal Medicine 7 (2024) 7–12 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 |
Miconazole and phenothiazine hinder the quorum sensing regulated virulence in Pseudomonas aeruginosa The Journal of Antibiotics (2024) 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 |
Origin of the Conformational Stability of Dirhodium(II) Tetrakis[N-phthaloyl-(S)-tert-leucinate] and Its Halogenated Derivatives The Journal of Physical Chemistry A (2024) doi |
Exploring the Application of SiteMap and Site Finder for Focused Cryptic Pocket Identification The Journal of Physical Chemistry B (2024) doi |
Computational Insights into Protein Aging: Spontaneous Deamidation of Glutamine The Journal of Physical Chemistry B (2024) 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 |
Dissecting the Interaction Fingerprints and Binding Affinity of BYL719 Analogs Targeting PI3Kα The Journal of Physical Chemistry B (2024) doi |
Computational Screening for mAb Colloidal Stability with Coarse-Grained, Molecular-Scale Simulations The Journal of Physical Chemistry B (2024) doi |
Discovery of a novel androgen receptor antagonist, MEL-6, with stereoselective activity and optimization of its metabolic stability The Journal of Steroid Biochemistry and Molecular Biology (2024) 106476 doi |
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 |
Advanced technologies for screening and identifying covalent inhibitors TrAC Trends in Analytical Chemistry (2024) 117833 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 |
Facile synthesis and grafting of N2O2-Cu(II) Schiff base complex onto graphene oxide surface: Aspects of its antimicrobial, anticancer, antiCOVID-19 and photodegradation of methylene blue Vietnam Journal of Chemistry 62 (2) (2024) 178-194 doi |
Identification of several African swine fever virus replication inhibitors by screening of a library of FDA-approved drugs Virology (2024) 110014 doi |
Effect-Directed Analysis of Androgenic Compounds from Sewage Sludges in China Water Research (2024) 121652 doi |
Aging effects of titanium dioxide on Cu toxicity to Daphnia magna: Exploring molecular docking and significance of surface properties Water Research (2024) 121377 doi |
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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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 |
4-dn-iso-OPDA, a bioactive plant hormone of Marchantia polymorpha iScience 27 (7) (2024) doi |
Exploring molecular determinants and pharmacokinetic properties of IgG1-scFv bispecific antibodies mAbs 16 (1) (2024) 2318817 doi |
Predicting the clinical subcutaneous absorption rate constant of monoclonal antibodies using only the primary sequence: a machine learning approach mAbs 16 (1) (2024) 2352887 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 |
Toward enhancement of antibody thermostability and affinity by computational design in the absence of antigen mAbs 16 (1) (2024) 2362775 doi |
Reduction of monoclonal antibody viscosity using interpretable machine learning mAbs 16 (1) (2024) 2303781 doi |
Molecular surface descriptors to predict antibody developability: sensitivity to parameters, structure models, and conformational sampling mAbs 16 (1) (2024) 2362788 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 |
Formulation Studies with Cyclodextrins for Novel Selenium NSAID Derivatives International Journal of Molecular Sciences 25 (3) (2024) doi |
The Biosynthesis of the Monoterpene Tricyclene in E. coli through the Appropriate Truncation of Plant Transit Peptides Fermentation 10 (3) (2024) doi |
Demethyleneberberine Alleviates Pulmonary Fibrosis through Disruption of USP11 Deubiquitinating GREM1 Pharmaceuticals 17 (3) (2024) doi |
Utilization of Computational Methods for Rational Development of Nanoemulsions, Polymeric Micelles, and Dendrimers Drug Delivery Systems Drug Delivery Systems Using Quantum Computing (2024) 283-324 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 |
Single Ferritin Nanocages Expressing SARS-CoV-2 Spike Variants to Receptor and Antibodies Vaccines 12 (5) (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 |
Gollop–Wolfgang Complex Is Associated with a Monoallelic Variation in WNT11 Genes 15 (1) (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 |
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 |
The Truncated Peptide AtPEP1(9–23) Has the Same Function as AtPEP1(1–23) in Inhibiting Primary Root Growth and Triggering of ROS Burst Antioxidants 13 (5) (2024) doi |
Recent Advances in the Discovery of SIRT1/2 Inhibitors via Computational Methods: A Perspective Pharmaceuticals 17 (5) (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 |
Bio-Guided Assay of Ephedra foeminea Forssk Extracts and Anticancer Activities: In Vivo, In Vitro, and In Silico Evaluations Molecules 29 (1) (2024) doi |
Applications of Molecular Dynamics Simulations in Drug Discovery Computational Drug Discovery and Design Springer US (2024) 127-141 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 |
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 |
The Synergistic Effect of Lemongrass Essential Oil and Flometoquin, Flonicamid, and Sulfoxaflor on Bemisia tabaci (Genn.) (Hemiptera: Aleyrodidae): Insights into Toxicity, Biochemical Impact, and Molecular Docking Insects 15 (5) (2024) doi |
Inhibitors of Immune Checkpoints: Small Molecule- and Peptide-Based Approaches Journal of Personalized Medicine 14 (1) (2024) doi |
Modeling the Structures of Ternary Complexes Mediated by Molecular Glues Computational Drug Discovery (2024) 537-559 doi |
Cyclodextrins and Amino Acids Enhance Solubility and Tolerability of Retinoic Acid/Tretinoin: Molecular Docking, Physicochemical, Cytotoxicity, Scratch Assay, and Topical Gel Formulations Investigation Pharmaceutics 16 (7) (2024) doi |
In Silico Description of the Direct Inhibition Mechanism of Endothelial Lipase by ANGPTL3 International Journal of Molecular Sciences 25 (6) (2024) doi |
Applications of Molecular Docking Studies in SARS-CoV-2 Targeted Drug Discovery and the Gains Achieved through Molecular Docking Unravelling Molecular Docking IntechOpen (2024) Ch. 0 doi |
Exploring Ocimum basilicum's Secondary Metabolites: Inhibition and Molecular Docking against Rhynchophorus ferrugineus for Optimal Action Plants 13 (4) (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 |
Structural Investigations on 2-Amidobenzimidazole Derivatives as New Inhibitors of Protein Kinase CK1 Delta Pharmaceuticals 17 (4) (2024) doi |
Revitalizing Cancer Treatment: Exploring the Role of Drug Repurposing Cancers 16 (8) (2024) doi |
In Vivo and In Silico Studies of the Hepatoprotective Activity of Tert-Butylhydroquinone International Journal of Molecular Sciences 25 (1) (2024) doi |
Advances in the Application of In Silico ADMET Models – An Industry Perspective Computational Drug Discovery (2024) 495-535 doi |
Cloud-Native Rendering Platform and GPUs Aid Drug Discovery Computational Drug Discovery (2024) 617-626 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 |
Structural Studies on the Binding Mode of Bisphenols to PPARγ Biomolecules 14 (6) (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 |
Arnicolide C Suppresses Tumor Progression by Targeting 14-3-3theta in Breast Cancer Pharmaceuticals 17 (2) (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 |
Identifying Residues for Substrate Recognition in Human GPAT4 by Molecular Dynamics Simulations International Journal of Molecular Sciences 25 (7) (2024) doi |
Development of Acridone Derivatives: Targeting c-MYC Transcription in Triple-Negative Breast Cancer with Inhibitory Potential Antioxidants 13 (1) (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 |
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 |
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 |
Cambridge Structural Database ( CSD ) – Drug Discovery Through Data Mining & Knowledge-Based Tools Computational Drug Discovery (2024) 419-440 doi |
Effects of Environmental Stresses on Synthesis of 2-Phenylethanol and IAA by Enterobacter sp. CGMCC 5087 Microorganisms 12 (4) (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 |
Mode of Antibacterial Action of Tomatidine C3-Diastereoisomers Molecules 29 (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 |
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 |
A Comprehensive Computational Insight into the PD-L1 Binding to PD-1 and Small Molecules Pharmaceuticals 17 (3) (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 |
Synergistic Biomedical Potential and Molecular Docking Analyses of Coumarin–Triazole Hybrids as Tyrosinase Inhibitors: Design, Synthesis, In Vitro Profiling, and In Silico Studies Pharmaceuticals 17 (4) (2024) doi |
Discovery of Novel Metalloenzyme Inhibitors Based on Property Characterization: Strategy and Application for HDAC1 Inhibitors Molecules 29 (5) (2024) doi |
Two distinct modes of action of molecular glues in the plant hormone co-receptor iScience (2024) doi |
Community Benchmarking Exercises for Docking and Scoring Computational Drug Discovery (2024) 471-494 doi |
The Role of Grifola frondosa Polysaccharide in Preventing Skeletal Muscle Atrophy in Type 2 Diabetes Mellitus Life 14 (7) (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 SARS-CoV-2 Main Protease Inhibitors Using Chemical Similarity Analysis Combined with Machine Learning Pharmaceuticals 17 (2) (2024) doi |
Anticancer Drug Discovery Based on Natural Products: From Computational Approaches to Clinical Studies Biomedicines 12 (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 |
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 |
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 |
Asymmetric Monomethine Cyanine Dyes with Hydrophobic Functionalities for Fluorescent Intercalator Displacement Assay Molecules 29 (1) (2024) doi |
An In Silico Investigation of the Molecular Interactions between Volatile Anesthetics and Actin Pharmaceuticals 17 (1) (2024) doi |
Reliable EACN Determination for Dead and Live Crude in Microemulsion Systems International Petroleum Technology Conference (2024) D021S059R003 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 |
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 |
Machine Learning Methods as a Cost-Effective Alternative to Physics-Based Binding Free Energy Calculations Molecules 29 (4) (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 |
Challenges and Emerging Problems in CADD Drug Delivery Systems Using Quantum Computing (2024) 407-441 doi |
The Composition of Triterpene Glycosides in the Sea Cucumber Psolus peronii: Anticancer Activity of the Glycosides against Three Human Breast Cancer Cell Lines and Quantitative Structure–Activity Relationships (QSAR) Marine Drugs 22 (7) (2024) doi |
Selectivity Studies and Free Energy Calculations of AKT Inhibitors Molecules 29 (6) (2024) doi |
Benzimidazole-Based Derivatives as Apoptotic Antiproliferative Agents: Design, Synthesis, Docking, and Mechanistic Studies Molecules 29 (2) (2024) doi |
Screening of Multitarget Compounds against Acetaminophen Hepatic Toxicity Using In Silico, In Vitro, and In Vivo Approaches Molecules 29 (2) (2024) doi |
Cyclobutanone Inhibitors of Diaminopimelate Desuccinylase (DapE) as Potential New Antibiotics International Journal of Molecular Sciences 25 (2) (2024) doi |
In Silico Prediction of New Inhibitors for Kirsten Rat Sarcoma G12D Cancer Drug Target Using Machine Learning-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulation Approaches Pharmaceuticals 17 (5) (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 |
Experimental and Computational Methods to Assess Central Nervous System Penetration of Small Molecules Molecules 29 (6) (2024) doi |
Constituents of Chimaphila japonica and Their Diuretic Activity Molecules 29 (5) (2024) doi |
Combating Cariogenic Streptococcus mutans Biofilm Formation and Disruption with Coumaric Acid on Dentin Surface Molecules 29 (2) (2024) doi |
Discovery of a Novel Chemo-Type for TAAR1 Agonism via Molecular Modeling Molecules 29 (8) (2024) doi |
Protection Activity of 1,4-Naphthoquinones in Rotenone-Induced Models of Neurotoxicity Marine Drugs 22 (2) (2024) doi |
Influence of Two Hexose Transporters on Substrate Affinity and Pathogenicity in Magnaporthe oryzae Microorganisms 12 (4) (2024) doi |