2022 to Date
| Structure–function analysis of the SHOC2–MRAS–PP1C holophosphatase complex Nature (2022) doi |
| A TMPRSS2 inhibitor acts as a pan-SARS-CoV-2 prophylactic and therapeutic Nature (2022) doi |
| Structure and activity of human TMPRSS2 protease implicated in SARS-CoV-2 activation Nature Chemical Biology (2022) doi |
| Co-optimization of therapeutic antibody affinity and specificity using machine learning models that generalize to novel mutational space Nature Communications 13 (1) (2022) 3788 doi |
| Structural anatomy of Protein Kinase C C1 domain interactions with diacylglycerol and other agonists Nature Communications 13 (1) (2022) 2695 doi |
| The pocketome of G-protein-coupled receptors reveals previously untargeted allosteric sites Nature Communications 13 (1) (2022) 2567 doi |
| Exploring a blue-light-sensing transcription factor to double the peak productivity of oil in Nannochloropsis oceanica Nature Communications 13 (1) (2022) 1664 doi |
| Human rhinovirus promotes STING trafficking to replication organelles to promote viral replication Nature Communications 13 (1) (2022) 1406 doi |
| Small molecule SWELL1 complex induction improves glycemic control and nonalcoholic fatty liver disease in murine Type 2 diabetes Nature Communications 13 (1) (2022) 784 doi |
| Citraconate inhibits ACOD1 (IRG1) catalysis, reduces interferon responses and oxidative stress, and modulates inflammation and cell metabolism Nature Metabolism 4 (5) (2022) 534-546 doi |
| Histone deacetylase 6 inhibition restores leptin sensitivity and reduces obesity Nature Metabolism (2022) doi |
| A genetically encoded sensor for in vivo imaging of orexin neuropeptides Nature Methods 19 (2) (2022) 231-241 doi |
| Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep docking Nature Protocols (2022) doi |
| Designer DNA nanostructures for viral inhibition Nature Protocols (2022) doi |
| Conformational Effects on the Passive Membrane Permeability of Synthetic Macrocycles Journal of Medicinal Chemistry (2022) doi |
| Design and Discovery of MRTX0902, a Potent, Selective, Brain-Penetrant, and Orally Bioavailable Inhibitor of the SOS1:KRAS Protein–Protein Interaction Journal of Medicinal Chemistry (2022) doi |
| Identification of Human Alanine–Glyoxylate Aminotransferase Ligands as Pharmacological Chaperones for Variants Associated with Primary Hyperoxaluria Type 1 Journal of Medicinal Chemistry (2022) doi |
| Accelerated Identification of Cell Active KRAS Inhibitory Macrocyclic Peptides using Mixture Libraries and Automated Ligand Identification System (ALIS) Technology Journal of Medicinal Chemistry (2022) doi |
| Design, Synthesis, and Biological Evaluation of a Novel Series of 4-Guanidinobenzoate Derivatives as Enteropeptidase Inhibitors with Low Systemic Exposure for the Treatment of Obesity Journal of Medicinal Chemistry (2022) doi |
| Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors Journal of Medicinal Chemistry (2022) doi |
| Engaging the Medicinal Chemists of Tomorrow Journal of Medicinal Chemistry (2022) doi |
| Overcoming Paradoxical Kinase Priming by a Novel MNK1 Inhibitor Journal of Medicinal Chemistry (2022) doi |
| Cov_DOX: A Method for Structure Prediction of Covalent Protein–Ligand Bindings Journal of Medicinal Chemistry (2022) doi |
| Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads Journal of Medicinal Chemistry (2022) doi |
| SAR of Novel 3-Arylisoquinolinones: meta-Substitution on the Aryl Ring Dramatically Enhances Antiproliferative Activity through Binding to Microtubules Journal of Medicinal Chemistry (2022) doi |
| Discovery and In Vivo Proof of Concept of a Highly Potent Dual Inhibitor of Soluble Epoxide Hydrolase and Acetylcholinesterase for the Treatment of Alzheimer’s Disease Journal of Medicinal Chemistry (2022) doi |
| Development of Selective Phosphatidylinositol 5-Phosphate 4-Kinase γ Inhibitors with a Non-ATP-competitive, Allosteric Binding Mode Journal of Medicinal Chemistry (2022) doi |
| Isolation, Synthesis, and Structure–Activity Relationship Study on Daphnane and Tigliane Diterpenes as HIV Latency-Reversing Agents Journal of Medicinal Chemistry (2022) doi |
| Unique Oxidative Metabolism of Bufalin Generates Two Reactive Metabolites That Strongly Inactivate Human Cytochrome P450 3A Journal of Medicinal Chemistry (2022) doi |
| Structure–Activity Relationships of Anti-microRNA Oligonucleotides Containing Cationic Guanidine-Modified Nucleic Acids Journal of Medicinal Chemistry (2022) doi |
| Structure–Activity Relationship of 3-Methylcytidine-5′-α,β-methylenediphosphates as CD73 Inhibitors Journal of Medicinal Chemistry (2022) doi |
| Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP-Deleted Cancers Journal of Medicinal Chemistry (2022) doi |
| Design of a Potent TLX Agonist by Rational Fragment Fusion Journal of Medicinal Chemistry (2022) doi |
| Heterobivalent Ligand for the Adenosine A2A–Dopamine D2 Receptor Heteromer Journal of Medicinal Chemistry (2022) doi |
| Discovery of MDM2-p53 and MDM4-p53 protein-protein interactions small molecule dual inhibitors European Journal of Medicinal Chemistry 241 (2022) 114637 doi |
| 4th generation nonsteroidal aromatase inhibitors: An iterative SAR-guided design, synthesis, and biological evaluation towards picomolar dual binding inhibitors European Journal of Medicinal Chemistry 240 (2022) 114569 doi |
| Adipocyte fatty acid binding protein 4 (FABP4) inhibitors. An update from 2017 to early 2022 European Journal of Medicinal Chemistry 240 (2022) 114604 doi |
| New brefeldin A-cinnamic acid ester derivatives as potential antitumor agents: Design, synthesis and biological evaluation European Journal of Medicinal Chemistry 240 (2022) 114598 doi |
| Identification of (S)-1-(2-(2,4-difluorophenyl)-4-oxothiazolidin-3-yl)-3-(4-((7-(3-(4-ethylpiperazin-1-yl)propoxy)-6-methoxyquinolin-4-yl)oxy)-3,5-difluorophenyl)urea as a potential anti-colorectal cancer agent European Journal of Medicinal Chemistry 239 (2022) 114561 doi |
| New peptidomimetic rhodesain inhibitors with improved selectivity towards human cathepsins European Journal of Medicinal Chemistry 238 (2022) 114460 doi |
| Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors European Journal of Medicinal Chemistry (2022) 114437 doi |
| Development of 4-((3-oxo-3-phenylpropyl)amino)benzenesulfonamide derivatives utilizing tail/dual-tail approaches as novel carbonic anhydrase inhibitors European Journal of Medicinal Chemistry (2022) 114412 doi |
| Development of novel conformationally restricted selective Clk1/4 inhibitors through creating an intramolecular hydrogen bond involving an imide linker European Journal of Medicinal Chemistry (2022) 114411 doi |
| Synthesis and evaluation of novel HER-2 inhibitors to exert anti-breast cancer ability through epithelial-mesenchymal transition (EMT) pathway European Journal of Medicinal Chemistry (2022) 114325 doi |
| Design, synthesis and biological evaluation of niclosamide analogs against SARS-CoV-2 European Journal of Medicinal Chemistry (2022) 114295 doi |
| Novel D2/5-HT receptor modulators related to cariprazine with potential implication to schizophrenia treatment European Journal of Medicinal Chemistry 232 (2022) 114193 doi |
| Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase European Journal of Medicinal Chemistry (2022) 114270 doi |
| Design, synthesis and biological evaluation of protease inhibitors containing morpholine cores with remarkable potency against both HIV-1 subtypes B and C European Journal of Medicinal Chemistry (2022) 114251 doi |
| Design and synthesis of ciprofloxacin-sulfonamide hybrids to manipulate ciprofloxacin pharmacological qualities: Potency and side effects European Journal of Medicinal Chemistry 228 (2022) 114021 doi |
| Progress of thrombus formation and research on the structure-activity relationship for antithrombotic drugs European Journal of Medicinal Chemistry 228 (2022) 114035 doi |
| Synthesis of 8-aminomorphans with high KOR affinity European Journal of Medicinal Chemistry (2022) 114079 doi |
| Molecular mechanism of two functional protein structure changes under 2,3-butanedione-induced oxidative stress and apoptosis effects in the hepatocytes International Journal of Biological Macromolecules 218 (2022) 969-980 doi |
| Identification of novel prolyl oligopeptidase inhibitors from resin of Boswella papyrifera (Del.) Hochst. and their mechanism: Virtual and biochemical studies International Journal of Biological Macromolecules 213 (2022) 751-767 doi |
| Discovery and characterization of dual inhibitors of human Vanin-1 and Vanin-2 enzymes through molecular docking and dynamic simulation-based approach International Journal of Biological Macromolecules 213 (2022) 1088-1097 doi |
| Identification of a novel GLUT1 inhibitor with in vitro and in vivo anti-tumor activity International Journal of Biological Macromolecules (2022) doi |
| Physicochemistry shapes bioactivity landscape of pan-ABC transporter modulators: Anchor point for innovative Alzheimer's disease therapeutics International Journal of Biological Macromolecules (2022) doi |
| Exploring of novel 4-hydroxy-2H-benzo[e][1,2]thiazine-3-carbohydrazide 1,1-dioxide derivative as a dual inhibitor of α-glucosidase and α-amylase: Molecular docking, biochemical, enzyme kinetic and in-vivo mouse model study International Journal of Biological Macromolecules (2022) doi |
| Bactericidal action and molecular docking studies of catalytic Cu-doped NiO composited with cellulose nanocrystals International Journal of Biological Macromolecules 195 (2022) 440-448 doi |
| Machine learning to predict metabolic drug interactions related to cytochrome P450 isozymes Journal of Cheminformatics 14 (1) (2022) 23 doi |
| Ym155 localizes to the mitochondria leading to mitochondria dysfunction and activation of AMPK that inhibits BMP signaling in lung cancer cells Scientific Reports 12 (1) (2022) 13135 doi |
| Robust antiviral activity of commonly prescribed antidepressants against emerging coronaviruses: in vitro and in silico drug repurposing studies Scientific Reports 12 (1) (2022) 12920 doi |
| Design, synthesis, in vitro biological assessment and molecular modeling insights for novel 3-(naphthalen-1-yl)-4,5-dihydropyrazoles as anticancer agents with potential EGFR inhibitory activity Scientific Reports 12 (1) (2022) 12821 doi |
| Heliotropium ramosissimum metabolic profiling, in silico and in vitro evaluation with potent selective cytotoxicity against colorectal carcinoma Scientific Reports 12 (1) (2022) 12539 doi |
| Exploring the molecular interaction of mebendazole with bovine serum albumin using multi-spectroscopic approaches and molecular docking Scientific Reports 12 (1) (2022) 11582 doi |
| Phytochemical profiling and anti-fibrotic activities of Plumbago indica L. and Plumbago auriculata Lam. in thioacetamide-induced liver fibrosis in rats Scientific Reports 12 (1) (2022) 9864 doi |
| Discovery of Rift Valley fever virus natural pan-inhibitors by targeting its multiple key proteins through computational approaches Scientific Reports 12 (1) (2022) 9260 doi |
| An Myh11 single lysine deletion causes aortic dissection by reducing aortic structural integrity and contractility Scientific Reports 12 (1) (2022) 8844 doi |
| Structure-based assessment and druggability classification of protein–protein interaction sites Scientific Reports 12 (1) (2022) 7975 doi |
| Identification of novel off targets of baricitinib and tofacitinib by machine learning with a focus on thrombosis and viral infection Scientific Reports 12 (1) (2022) 7843 doi |
| Identification of potent inhibitors of NEK7 protein using a comprehensive computational approach Scientific Reports 12 (1) (2022) 6404 doi |
| Characterization, in-silico, and in-vitro study of a new steroid derivative from Ophiocoma dentata as a potential treatment for COVID-19 Scientific Reports 12 (1) (2022) 5846 doi |
| In silico analysis of SARS-CoV-2 proteins as targets for clinically available drugs Scientific Reports 12 (1) (2022) 5320 doi |
| Metabolomics-based profiling of 4 avocado varieties using HPLC–MS/MS and GC/MS and evaluation of their antidiabetic activity Scientific Reports 12 (1) (2022) 4966 doi |
| Characterizations of botanical attractant of Halyomorpha halys and selection of relevant deorphanization candidates via computational approach Scientific Reports 12 (1) (2022) 4170 doi |
| Aloin isoforms (A and B) selectively inhibits proteolytic and deubiquitinating activity of papain like protease (PLpro) of SARS-CoV-2 in vitro Scientific Reports 12 (1) (2022) 2145 doi |
| Mutated RAS-associating proteins and ERK activation in relapse/refractory diffuse large B cell lymphoma Scientific Reports 12 (1) (2022) 779 doi |
| A computational chemistry-driven hypothesis on the mode of action of Hipposudoric Acid and related analogs Future Medicinal Chemistry (2022) doi |
| Novel effective small-molecule inhibitors of protein kinases related to tau pathology in Alzheimer's disease Future Medicinal Chemistry (2022) doi |
| Preserving the Integrity of Empirical Force Fields Journal of Chemical Information and Modeling (2022) doi |
| The Conformational Transition Pathways and Hidden Intermediates in DFG-Flip Process of c-Met Kinase Revealed by Metadynamics Simulations Journal of Chemical Information and Modeling (2022) doi |
| Exploring Deep Learning of Quantum Chemical Properties for Absorption, Distribution, Metabolism, and Excretion Predictions Journal of Chemical Information and Modeling (2022) doi |
| Indexing Ultrafast Shape-Based Descriptors in MongoDB to Identify TLR4 Pathway Agonists Journal of Chemical Information and Modeling (2022) doi |
| Augmented Reality, a Review of a Way to Represent and Manipulate 3D Chemical Structures Journal of Chemical Information and Modeling (2022) doi |
| Virtual Screening for the Discovery of Microbiome β-Glucuronidase Inhibitors to Alleviate Cancer Drug Toxicity Journal of Chemical Information and Modeling (2022) doi |
| Computational Identification of Possible Allosteric Sites and Modulators of the SARS-CoV-2 Main Protease Journal of Chemical Information and Modeling (2022) doi |
| EViS: An Enhanced Virtual Screening Approach Based on Pocket–Ligand Similarity Journal of Chemical Information and Modeling (2022) doi |
| Divide and Conquer. Pocket-Opening Mixed-Solvent Simulations in the Perspective of Docking Virtual Screening Applications for Drug Discovery Journal of Chemical Information and Modeling (2022) doi |
| New benzimidazole based hybrids: Synthesis, molecular modeling study and anticancer evaluation as TopoII inhibitors Bioorganic Chemistry 127 (2022) 106038 doi |
| Novel indazole derivatives as potent apoptotic antiproliferative agents by multi-targeted mechanism: Synthesis and biological evaluation Bioorganic Chemistry 126 (2022) 105922 doi |
| Novel Azine Linked Hybrids of 2-Indolinone and Thiazolodinone Scaffolds as CDK2 Inhibitors with Potential Anticancer Activity: In Silico Design, Synthesis, Biological, Molecular Dynamics and Binding Free Energy Studies Bioorganic Chemistry 126 (2022) 105884 doi |
| Novel antiproliferative agents bearing substituted thieno[2,3-d]pyrimidine scaffold as dual VEGFR-2 and BRAF kinases inhibitors and apoptosis inducers; design, synthesis and molecular docking Bioorganic Chemistry 125 (2022) 105861 doi |
| New fluorinated diarylureas linked to pyrrolo[2,3-d]pyrimidine scaffold as VEGFR-2 inhibitors: Molecular docking and biological evaluation Bioorganic Chemistry (2022) 106006 doi |
| Trimethoxyphenyl containing compounds: Synthesis, biological evaluation, nitric oxide release, modeling, histochemical and histopathological studies Bioorganic Chemistry 124 (2022) 105806 doi |
| Novel 2-arylthiazolidin-4-one-thiazole hybrids with potent activity against Mycobacterium tuberculosis Bioorganic Chemistry 124 (2022) 105809 doi |
| Discovery of cinnamamide-barbiturate hybrids as a novel class of Nrf2 activator against myocardial ischemia/reperfusion injury Bioorganic Chemistry 124 (2022) 105828 doi |
| Development of novel androgen receptor antagonists based on the structure of darolutamide Bioorganic Chemistry 124 (2022) 105829 doi |
| Carbohydrate-derived bicyclic selenazolines as new dual inhibitors (cholinesterases/OGA) against Alzheimer’s disease Bioorganic Chemistry (2022) 105983 doi |
| One pot domino synthesis of new 3,5-disubstituted-tetrahydro-2H-1,3,5-thiadiazine-2-thiones (THTTs) as anti-inflammatory and antinociceptive candidates: A proof from in-vivo to in-vitro and in-silico mechanistic studies Bioorganic Chemistry (2022) 105974 doi |
| The effect of novel synthetic semicarbazone- and thiosemicarbazone-linked 1,2,3-triazoles on the apoptotic markers, VEGFR-2, and cell cycle of myeloid leukemia Bioorganic Chemistry (2022) 105968 doi |
| New thiophene, thienopyridine and thiazoline-based derivatives: Design, synthesis and biological evaluation as antiproliferative agents and multitargeting kinase inhibitors Bioorganic Chemistry (2022) 105964 doi |
| New phthalimide-based derivatives as EGFR-TK inhibitors: Synthesis, biological evaluation, and molecular modeling study Bioorganic Chemistry (2022) 105966 doi |
| Design, synthesis and biological evaluation of N-(4-alkoxy-3-(1H-tetrazol-1-yl)phenyl) heterocyclic aromatic amide derivatives as xanthine oxidase inhibitors Bioorganic Chemistry (2022) 105938 doi |
| Apoptosis induction, PARP-1 inhibition, and cell cycle analysis of leukemia cancer cells treated with novel synthetic 1,2,3-triazole-chalcone conjugates Bioorganic Chemistry 123 (2022) 105762 doi |
| Incensole derivatives from frankincense: Isolation, enhancement, synthetic modification, and a plausible mechanism of their anti-depression activity Bioorganic Chemistry (2022) 105900 doi |
| Design, Synthesis and Anticancer Activity of Novel 2-Arylbenzimidazole/2-Thiopyrimidines and 2-Thioquinazolin-4(3H)-ones Conjugates as Targeted RAF and VEGFR-2 Kinases Inhibitors Bioorganic Chemistry (2022) 105883 doi |
| Identification of selective homeodomain interacting protein kinase 2 inhibitors, a potential treatment for renal fibrosis Bioorganic Chemistry (2022) 105866 doi |
| Design, synthesis, and biological evaluation of novel pyrido-dipyrimidines as dual topoisomerase II/FLT3 inhibitors in leukemia cells Bioorganic Chemistry 122 (2022) 105752 doi |
| Targeting the interplay between MMP-2, CA II and VEGFR-2 via new sulfonamide-tethered isomeric triazole hybrids; Microwave-assisted synthesis, computational studies and evaluation Bioorganic Chemistry (2022) 105816 doi |
| Design, Synthesis and Anti-Mycobacterium tuberculosis Evaluation of New Thiazolidin-4-one and Thiazolo[3,2-a][1], [3], [5]triazine Derivatives Bioorganic Chemistry (2022) 105807 doi |
| Design and Synthesis of Novel 1,3,4-Oxadiazole and 1,2,4-Triazole Derivatives as Cyclooxygenase-2 Inhibitors with Anti-inflammatory and Antioxidant Activity in LPS-stimulated RAW264.7 macrophages Bioorganic Chemistry (2022) 105808 doi |
| 6-acrylic phenethyl ester-2-pyranone derivative induces apoptosis and G2/M arrest by targeting GRP94 in colorectal cancer Bioorganic Chemistry (2022) 105802 doi |
| Discovery of a Novel GRPR Antagonist for Protection against Cisplatin-Induced Acute Kidney Injury Bioorganic Chemistry (2022) 105794 doi |
| Novel sulfonyl thiazolyl-hydrazone derivatives as EGFR inhibitors: Design, synthesis, biological evaluation and molecular docking studies Bioorganic Chemistry 121 (2022) 105684 doi |
| Discovery and structural optimization of 9-O-phenylsulfonyl-berberines as new lipid-lowering agents Bioorganic Chemistry 121 (2022) 105665 doi |
| Design, synthesis, biological assessment, and in-Silico studies of 1,2,4-triazolo[1,5-a]pyrimidine derivatives as tubulin polymerization inhibitors Bioorganic Chemistry 121 (2022) 105687 doi |
| Design, synthesis, anti-inflammatory evaluation and molecular docking of novel thiophen-2-ylmethylene-based derivatives as potential TNF-α production inhibitors Bioorganic Chemistry (2022) 105726 doi |
| Design, synthesis, and pharmacological evaluation of novel and selective COX-2 inhibitors based on celecoxib scaffold supported with in vivo anti-inflammatory activity, ulcerogenic liability, ADME profiling and docking study Bioorganic Chemistry 120 (2022) 105627 doi |
| Design, synthesis, antitumor, and VEGFR-2 inhibition activities of novel 4-anilino-2-vinyl-quinazolines: Molecular modeling studies Bioorganic Chemistry (2022) 105710 doi |
| Discovery of new pyrimido[5,4-c]quinolines as potential antiproliferative agents with multitarget actions: Rapid synthesis, docking, and ADME studies Bioorganic Chemistry (2022) 105693 doi |
| Revealing 2-Dimethylhydrazino-2-alkyl alkynyl sphingosine derivatives as Sphingosine Kinase 2 inhibitors: some hints on the structural basis for selective inhibition Bioorganic Chemistry (2022) 105668 doi |
| Synthesis and identification of a novel skeleton of N-(pyridin-3-yl) proline as a selective CDK4/6 inhibitor with anti-breast cancer activities Bioorganic Chemistry 119 (2022) 105547 doi |
| Structure-based design and synthesis of conformationally constrained derivatives of methyl-piperidinopyrazole (MPP) with estrogen receptor (ER) antagonist activity Bioorganic Chemistry 119 (2022) 105554 doi |
| Discovery of urease inhibitory effect of sulfamate derivatives: Biological and computational studies Bioorganic Chemistry 119 (2022) 105545 doi |
| Design, synthesis, in vitro antiproliferative evaluation and in silico studies of new VEGFR-2 inhibitors based on 4-piperazinylquinolin-2(1H)-one scaffold Bioorganic Chemistry (2022) 105631 doi |
| New Cell Cycle Checkpoint Pathways Regulators with 2-Oxo-indoline Scaffold as Potential Anticancer Agents: Design, Synthesis, Biological Activities and In Silico Studies Bioorganic Chemistry (2022) 105622 doi |
| Design, synthesis and evaluation of anticancer activity of new pyrazoline derivatives by down-regulation of VEGF: Molecular docking and apoptosis inducing activity Bioorganic Chemistry 118 (2022) 105487 doi |
| Is there a common allosteric binding site for G-protein coupled receptors? Journal of Computer-Aided Molecular Design (2022) doi |
Molecules 27 (6) (2022) doi |
| The Structural Basis of Mycobacterium tuberculosis RpoB Drug-Resistant Clinical Mutations on Rifampicin Drug Binding Molecules 27 (3) (2022) doi |
| Virtual Screening, Synthesis and Biological Evaluation of Streptococcus mutans Mediated Biofilm Inhibitors Molecules 27 (4) (2022) doi |
| Synthesis, Characterization, and In Vivo Study of Some Novel 3,4,5-Trimethoxybenzylidene-hydrazinecarbothioamides and Thiadiazoles as Anti-Apoptotic Caspase-3 Inhibitors Molecules 27 (7) (2022) doi |
| Novel Pyridothienopyrimidine Derivatives: Design, Synthesis and Biological Evaluation as Antimicrobial and Anticancer Agents Molecules 27 (3) (2022) doi |
| Evaluation of 2-Thioxoimadazolidin-4-one Derivatives as Potent Anti-Cancer Agents through Apoptosis Induction and Antioxidant Activation: In Vitro and In Vivo Approaches Molecules 27 (1) (2022) doi |
| Antiviral Efficacy of Selected Natural Phytochemicals against SARS-CoV-2 Spike Glycoprotein Using Structure-Based Drug Designing Molecules 27 (8) (2022) doi |
| Design and Synthesis of Arylpiperazine Serotonergic/Dopaminergic Ligands with Neuroprotective Properties Molecules 27 (4) (2022) doi |
| QSAR Modeling, Molecular Docking and Cytotoxic Evaluation for Novel Oxidovanadium(IV) Complexes as Colon Anticancer Agents Molecules 27 (3) (2022) doi |
| Bioactive PKS–NRPS Alkaloids from the Plant-Derived Endophytic Fungus Xylaria arbuscula Molecules 27 (1) (2022) doi |
| Isolation, Structure Elucidation and Antimicrobial Evaluation of Natural Pentacyclic Triterpenoids and Phytochemical Investigation of Different Fractions of Ziziphus spina-christi (L.) Stem Bark Using LCHRMS Analysis Molecules 27 (6) (2022) doi |
| Potential Anticancer Activity of the Furanocoumarin Derivative Xanthotoxin Isolated from Ammi majus L. Fruits: In Vitro and In Silico Studies Molecules 27 (3) (2022) doi |
| Novel Big Data-Driven Machine Learning Models for Drug Discovery Application Molecules 27 (3) (2022) doi |
| Inhibition of Aldose Reductase by Ginsenoside Derivatives via a Specific Structure Activity Relationship with Kinetics Mechanism and Molecular Docking Study Molecules 27 (7) (2022) doi |
| Interaction Characterization of a Tyrosine Kinase Inhibitor Erlotinib with a Model Transport Protein in the Presence of Quercetin: A Drug–Protein and Drug–Drug Interaction Investigation Using Multi-Spectroscopic and Computational Approaches Molecules 27 (4) (2022) doi |
| Synthesis, Characterization, Biological Evaluation and DNA Interaction Studies of 4-Aminophenol Derivatives: Theoretical and Experimental Approach Molecules 27 (4) (2022) doi |
| Ligand and Structure-Based In Silico Determination of the Most Promising SARS-CoV-2 nsp16-nsp10 2′-o-Methyltransferase Complex Inhibitors among 3009 FDA Approved Drugs Molecules 27 (7) (2022) doi |
| A2A Adenosine Receptor Antagonists: Are Triazolotriazine and Purine Scaffolds Interchangeable? Molecules 27 (8) (2022) doi |
| Enhancing the Anticancer Potential of Targeting Tumor-Associated Metalloenzymes via VEGFR Inhibition by New Triazolo[4,3-a]pyrimidinone Acyclo C-Nucleosides Multitarget Agents Molecules 27 (8) (2022) doi |
| Attenuation of Scopolamine-Induced Amnesia via Cholinergic Modulation in Mice by Synthetic Curcumin Analogs Molecules 27 (8) (2022) doi |
| Novel 1,2,3-Triazole-Coumarin Hybrid Glycosides and Their Tetrazolyl Analogues: Design, Anticancer Evaluation and Molecular Docking Targeting EGFR, VEGFR-2 and CDK-2 Molecules 27 (7) (2022) doi |
| Sesquiterpene Lactones with Dual Inhibitory Activity against the Trypanosoma brucei Pteridine Reductase 1 and Dihydrofolate Reductase Molecules 27 (1) (2022) doi |
| Computational Study of SARS-CoV-2 RNA Dependent RNA Polymerase Allosteric Site Inhibition Molecules 27 (1) (2022) doi |
| Identification of α-Glucosidase Inhibitors from Scutellaria edelbergii: ESI-LC-MS and Computational Approach Molecules 27 (4) (2022) doi |
| A New Oxadiazole-Based Topsentin Derivative Modulates Cyclin-Dependent Kinase 1 Expression and Exerts Cytotoxic Effects on Pancreatic Cancer Cells Molecules 27 (1) (2022) doi |
| Design, Synthesis, Pharmacodynamic and In Silico Pharmacokinetic Evaluation of Some Novel Biginelli-Derived Pyrimidines and Fused Pyrimidines as Calcium Channel Blockers Molecules 27 (7) (2022) doi |
| Microwave-Assisted Synthesis, Biological Activity Evaluation, Molecular Docking, and ADMET Studies of Some Novel Pyrrolo [2,3-b] Pyrrole Derivatives Molecules 27 (7) (2022) doi |
| PCSK9 as a Target for Development of a New Generation of Hypolipidemic Drugs Molecules 27 (2) (2022) doi |
| Jumping From Fragment To Drug Via Smart Scaffolds ChemMedChem n/a (n/a) (2022) doi |
| Scaffold hopping from amodiaquine to novel Nurr1 agonist chemotypes via microscale analogue libraries ChemMedChem n/a (n/a) (2022) doi |
| Identification of potential interleukin-8 inhibitors acting on the interactive site between chemokine and CXCR2 receptor: A computational approach PLOS ONE 17 (2) (2022) e0264385 doi |
| In silico investigation of Alsin RLD conformational dynamics and phosphoinositides binding mechanism PLOS ONE 17 (7) (2022) e0270955 doi |
| Biocidal action, characterization, and molecular docking of Mentha piperita (Lamiaceae) leaves extract against Culex quinquefasciatus (Diptera: Culicidae) larvae PLOS ONE 17 (7) (2022) e0270219 doi |
| Structure-based 3D-Pharmacophore modeling to discover novel interleukin 6 inhibitors: An in silico screening, molecular dynamics simulations and binding free energy calculations PLOS ONE 17 (4) (2022) e0266632 doi |
| Design and synthesis of Nrf2-derived hydrocarbon stapled peptides for the disruption of protein-DNA-interactions PLOS ONE 17 (6) (2022) e0267651 doi |
| The Insight of In Silico and In Vitro evaluation of Beta vulgaris phytochemicals against Alzheimer’s disease targeting acetylcholinesterase PLOS ONE 17 (3) (2022) e0264074 doi |
| Unraveling the Tomaralimab Epitope on the Toll-like Receptor 2 via Molecular Dynamics and Deep Learning ACS Omega (2022) doi |
| Extended Connectivity Fingerprints as a Chemical Reaction Representation for Enantioselective Organophosphorus-Catalyzed Asymmetric Reaction Prediction ACS Omega (2022) doi |
| Synthesis and Biological Evaluation of Arylamide Sulphonate Derivatives as Ectonucleotide Pyrophosphatase/Phosphodiesterase-1 and -3 Inhibitors ACS Omega (2022) doi |
| Synthesis and Antiproliferative Activity of a New Series of Mono- and Bis(dimethylpyrazolyl)-s-triazine Derivatives Targeting EGFR/PI3K/AKT/mTOR Signaling Cascades ACS Omega (2022) doi |
| Synthesis of Novel Phthalazinedione-Based Derivatives with Promising Cytotoxic, Anti-bacterial, and Molecular Docking Studies as VEGFR2 Inhibitors ACS Omega (2022) doi |
| Efficient and Recoverable Bio-Organic Catalyst Cysteine for Synthesis, Docking Study, and Antifungal Activity of New Bio-Active 3,4-Dihydropyrimidin-2(1H)-ones/thiones Under Microwave Irradiation ACS Omega (2022) doi |
| Genome-wide Meta-analysis Reveals New Gene Signatures and Potential Drug Targets of Hypertension ACS Omega (2022) doi |
| First-in-Class Star-Shaped Triazine Dendrimers Endowed with MMP-9 Inhibition and VEGF Suppression Capacity: Design, Synthesis, and Anticancer Evaluation ACS Omega (2022) doi |
| Harnessing ROS-Induced Oxidative Stress for Halting Colorectal Cancer via Thiazolidinedione-Based SOD Inhibitors ACS Omega (2022) doi |
| Identifying RO9021 as a Potential Inhibitor of PknG from Mycobacterium tuberculosis: Combinative Computational and In Vitro Studies ACS Omega (2022) doi |
| 4-Chlorophenyl-N-furfuryl-1,2,4-triazole Methylacetamides as Significant 15-Lipoxygenase Inhibitors: an Efficient Approach for Finding Lead Anti-inflammatory Compounds ACS Omega (2022) doi |
| Biological Evaluation, Molecular Docking Analyses, and ADME Profiling of Certain New Quinazolinones as Anti-colorectal Agents ACS Omega (2022) doi |
| Novel QSAR Approach for a Regression Model of Clearance That Combines DeepSnap-Deep Learning and Conventional Machine Learning ACS Omega (2022) doi |
| Potential Inhibitors of CYP51 Enzyme in Dermatophytes by Red Sea Soft Coral Nephthea sp.: In Silico and Molecular Networking Studies ACS Omega (2022) doi |
| ELIXIR-A: An Interactive Visualization Tool for Multi-Target Pharmacophore Refinement ACS Omega (2022) doi |
| Therapeutical Potential of Imines; Synthesis, Single Crystal Structure, Computational, Molecular Modeling, and ADMET Evaluation ACS Omega (2022) doi |
| Antiproliferative Activity of Some Newly Synthesized Substituted Nicotinamides Candidates Using Pyridine-2(1H) thione Derivatives as Synthon ACS Omega (2022) doi |
| New Benzimidazole-, 1,2,4-Triazole-, and 1,3,5-Triazine-Based Derivatives as Potential EGFRWT and EGFRT790M Inhibitors: Microwave-Assisted Synthesis, Anticancer Evaluation, and Molecular Docking Study ACS Omega (2022) doi |
| Exploration of Nitroaromatic Antibiotics via Sanger’s Reagent: Synthesis, In Silico, and Antimicrobial Evaluation ACS Omega (2022) doi |
| Novel TRPV1 Modulators with Reduced Pungency Induce Analgesic Effects in Mice ACS Omega (2022) doi |
| Synthesis and evaluation of carbamate derivatives as fatty acid amide hydrolase and monoacylglycerol lipase inhibitors Archiv der Pharmazie n/a (n/a) (2022) e2200081 doi |
| Tandem synthesis, cytotoxicity, and in silico study of new 1,3,4-oxadiazoles as potential thymidylate synthase inhibitors Archiv der Pharmazie n/a (n/a) (2022) e2200170 doi |
| New [1,2,4]triazolo[4,3-c]quinazoline derivatives as vascular endothelial growth factor receptor-2 inhibitors and apoptosis inducers: Design, synthesis, docking, and antiproliferative evaluation Archiv der Pharmazie n/a (n/a) (2022) e2200133 doi |
| The medicinal perspective of 2,4-thiazolidinediones based ligands as antimicrobial, antitumor and antidiabetic agents: A review Archiv der Pharmazie n/a (n/a) (2022) e2100517 doi |
| Insights into modulating the monastrol scaffold: Development of new pyrimidinones as Eg5 inhibitors with anticancer activity Archiv der Pharmazie n/a (n/a) (2022) e2200029 doi |
| Exploring ibuprofen derivatives as α-glucosidase and lipoxygenase inhibitors: Cytotoxicity and in silico studies Archiv der Pharmazie n/a (n/a) (2022) e2200013 doi |
| New 1H-indole-2,3-dione 3-thiosemicarbazones with 3-sulfamoylphenyl moiety as selective carbonic anhydrase inhibitors Archiv der Pharmazie n/a (n/a) (2022) e2200023 doi |
| New pyrimidine/thiazole hybrids endowed with analgesic, anti-inflammatory, and lower cardiotoxic activities: Design, synthesis, and COX-2/sEH dual inhibition Archiv der Pharmazie n/a (n/a) (2022) e2200024 doi |
| Isatin thiazoles as antidiabetic: Synthesis, in vitro enzyme inhibitory activities, kinetics, and in silico studies Archiv der Pharmazie n/a (n/a) (2022) e2100481 doi |
| Synergistic effect of compounds directed to triosephosphate isomerase, a combination to develop drug against trichomoniasis Archiv der Pharmazie n/a (n/a) (2022) e2200046 doi |
| New 1,3,4-oxadiazoles linked with the 1,2,3-triazole moiety as antiproliferative agents targeting the EGFR tyrosine kinase Archiv der Pharmazie n/a (n/a) (2022) e2200009 doi |
| Antibacterial and anticancer profiling of new benzocaine derivatives: Design, synthesis, and molecular mechanism of action Archiv der Pharmazie n/a (n/a) (2022) e2100451 doi |
| Molecular modeling and docking studies of new antioxidant pyrazole-thiazole hybrids Journal of Molecular Structure 1267 (2022) 133582 doi |
| Metal complexes of thiosemicarbazones derived by 2-quinolones with Cu(I), Cu(II) and Ni(II); Identification by NMR, IR, ESI mass spectra and in silico approach as potential tools against SARS-CoV-2 Journal of Molecular Structure 1265 (2022) 133480 doi |
| Synthesis, anti-cancer activity, gene expression and docking stimulation of 2-thioxoimidazolidin-4-one derivatives Journal of Molecular Structure 1265 (2022) 133401 doi |
| Design, synthesis, docking study, and anticancer evaluation of novel bis-thiazole derivatives linked to benzofuran or benzothiazole moieties as PI3k inhibitors and apoptosis inducers Journal of Molecular Structure 1265 (2022) 133454 doi |
| Synthesis, characterization and molecular docking studies of phenoxyimine based ligands: Cytotoxicity, hemolytic activity and antioxidant assessment Journal of Molecular Structure 1265 (2022) 133457 doi |
| Identification of (S)-10-Hydroxycamptothecin as a potent BRD4 inhibitor for treating triple-negative breast cancer Journal of Molecular Structure 1265 (2022) 133366 doi |
| Design, Synthesis, Molecular Docking and Antimicrobial Activities of Novel Triazole-ferulic acid ester Hybrid Carbohydrates Journal of Molecular Structure (2022) 133832 doi |
| Some 2-(4-bromophenoxymethyl)-6-iodo-3-substituted quinazolin-4(3H)ones: Synthesis, cytotoxic activity, EGFR inhibition and molecular docking Journal of Molecular Structure (2022) 133851 doi |
| Synthesis, molecular docking and enzyme inhibitory approaches of some new chalcones engrafted pyrazole as potential antialzheimer, antidiabetic and antioxidant agents Journal of Molecular Structure (2022) 133843 doi |
| Identification of a novel off-target of paroxetine: possible role in sexual dysfunction induced by this SSRI antidepressant drug Journal of Molecular Structure (2022) 133690 doi |
| Antiparallel π∙∙∙π and C−H∙∙∙H−C Contacts in a Novel Zn(II) Coordination Solid involving π-hole Tetrel Bonding Interactions: A Combined Experimental and Theoretical Study, Hirshfeld Surface Analysis, Molecular Docking and Potential Drug Property Journal of Molecular Structure (2022) 133686 doi |
| Synthesis, characterization, DNA photocleavage, in silico and in vitro DNA/BSA binding properties of novel hexahydroquinolines Journal of Molecular Structure (2022) 133628 doi |
| The Nucleoside Adenosine Inhibits Intracellular Microvascular α2C-Adrenoceptor Surface Trafficking Journal of Molecular Structure (2022) 133637 doi |
| Adsorption of toxic and non-toxic metals with new model of CX[4]: Experimental and computational investigation, Spectroscopic, QTAIM, and Antibacterial activity analyses Journal of Molecular Structure (2022) 133618 doi |
| Novel pyrazole-oxadiazole hybrids possessing methanesulphonyl pharmacophore with good gastric safety profile: Design, synthesis, cyclooxygenase inhibition, anti-inflammatory activity and histopathological studies Journal of Molecular Structure (2022) 133529 doi |
| Synthesis, anti-inflammatory properties, molecular modelling and potential COX-2, TNF-α, PGE2 and IL1β inhibitors of pyrazole-based scaffolds Journal of Molecular Structure (2022) 133499 doi |
| Benzophenone and coumarin derivatives as 3-CLPro inhibitors: Targeting cytokine storm through in silico and in vitro approaches Journal of Molecular Structure (2022) 133478 doi |
| Synthesis, antioxidant, antimicrobial, and molecular docking studies of some N-cinnamyl phenylacetamide and N-(3,7-dimethylocta-2,6-dien-1-yl) phenylacetamide derivatives Journal of Molecular Structure (2022) 133411 doi |
| Substituted Piperidine as a Novel Lead Molecule for the treatment of Parkinson's disease: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Molecular Modeling Journal of Molecular Structure (2022) 133350 doi |
| Design, Synthesis, Crystal Structures, Computational Studies, in vitro and in silico Monoamine Oxidase-A&B Inhibitory Activity of Two Novel S-Benzyl Dithiocarbamates Journal of Molecular Structure (2022) 133317 doi |
| Synthesis, spectroscopic, DFT calculations, biological activities and molecular docking studies of new isoxazolone, pyrazolone, triazine, triazole and amide derivatives Journal of Molecular Structure 1256 (2022) 132513 doi |
| Synthesis of Benzofuran–Based Schiff Bases as Anti-Diabetic Compounds and Their Molecular Docking Studies Journal of Molecular Structure (2022) 133287 doi |
| Nitroimidazole-sulfonamides as carbonic anhydrase IX and XII inhibitors targeting tumor hypoxia: Design, synthesis, molecular docking and molecular dynamics simulation Journal of Molecular Structure (2022) 133260 doi |
| An Unexpected Single Crystal Structure of Nickel(II) Complex: Spectral, DFT, NLO, Magnetic and Molecular Docking Studies Journal of Molecular Structure (2022) 133190 doi |
| Evaluation of indole-picolinamide hybrid molecules as carbonic anhydrase-II inhibitors: Biological and computational studies Journal of Molecular Structure (2022) 133048 doi |
| Exploring the inhibitory potential of Saussurea costus and Saussurea involucrata phytoconstituents against the Spike glycoprotein receptor binding domain of SARS-CoV-2 Delta (B.1.617.2) variant and the main protease (Mpro) as therapeutic candidates, using Molecular docking, DFT, and ADME/Tox studies Journal of Molecular Structure (2022) 133032 doi |
| Synthesis and in vitro antibacterial activity of N-acylarylhydrazone-ciprofloxacin hybrids as novel fluoroquinolone derivatives Journal of Molecular Structure (2022) 133007 doi |
| Synthesis, in vitro cytotoxic activity, crystal structure, DFT, molecular docking study of some heterocyclic compounds incorporating benzo[f]chromene moieties Journal of Molecular Structure (2022) 132829 doi |
| Design, synthesis, and biological evaluation of novel (E)-1-arylethan-1-one O-((3-arylisoxazol-5-yl) methyl) oxime derivatives as potent non-nucleoside HBV inhibitors Journal of Molecular Structure (2022) 132789 doi |
| Synthesis, X-ray crystal structure, Hirshfeld analysis and computational investigation of bis(methylthio)acrylonitrile with antimicrobial and docking evaluation Journal of Molecular Structure (2022) 132793 doi |
| New preparation protocols for coumarin-thiosemicarbazone hybrids: Solid state characterization, and in silico/NMR studies of the Z/E isomerization equilibria in solution Journal of Molecular Structure 1251 (2022) 131980 doi |
| New 4-(arylidene)amino-1,2,4-traizole-5-thiol derivatives and their acyclo thioglycosides as α-glucosidase and α-amylase inhibitors: Design, synthesis, and molecular modelling studies Journal of Molecular Structure (2022) 132733 doi |
| Energy frameworks and Hirshfeld surface analysis of supramolecular features in three new phosphoric triamides: tuning the intermolecular interactions via the substituent effect Journal of Molecular Structure (2022) 132742 doi |
| Synthesis, Characterization, In-silico and In-vitro Investigation of Sulfonamide Based Esters Journal of Molecular Structure (2022) 132711 doi |
| Synthesis, Biological Evaluation of Novel Thiopyrano[2,3-d]thiazoles Incorporating Arylsulfonate Moiety as Potential Inhibitors of Tubulin Polymerization, and Molecular Modeling Studies Journal of Molecular Structure (2022) 132648 doi |
| Novel fluorinated pyrazolo[1,5-a]pyrimidines: In a way from synthesis and docking studies to biological evaluation Journal of Molecular Structure (2022) 132590 doi |
| Combination of 2D and 3D-QSAR studies on DAPY and DANA derivatives as potent HIV-1 NNRTIs Journal of Molecular Structure 1249 (2022) 131603 doi |
| Synthesis, Spectral Characterization, Antimicrobial Evaluation and Molecular docking studies on New Metal Complexes of Novel Schiff base derived from 4,6-dihydroxy-1,3-phenylenediethanone Journal of Molecular Structure (2022) 132496 doi |
| Stereoselective Synthesis of Novel Chiral Open-Chain D-Ribose and D-Glucose- Derived Nitrones through 1,3-Dipolar Cycloaddition of Maleimide and Maleic Acid and Investigation of Their Antimicrobial Activity Via Molecular Docking and ADMET studies Journal of Molecular Structure (2022) 132481 doi |
| Synthetic account of indoles in search of potential anti-mycobacterial agents: A review and future insights Journal of Molecular Structure 1248 (2022) 131522 doi |
| Synthesis, Single Crystal, In-Silico and In-Vitro Assessment of the Thiazolidinones Journal of Molecular Structure (2022) 132384 doi |
| Theoretical studies, anticancer activity, and photovoltaic performance of newly synthesized carbazole-based dyes Journal of Molecular Structure (2022) 132404 doi |
| Novel Quinoline Derivatives as Antitumor Agents Against HepG2 Cells: Synthesis, Characterization, in Silico, in Vitro and Docking Studies Journal of Molecular Structure (2022) 132325 doi |
| Design, synthesis and biological evaluation of novel pyrazolone derivatives as selective butyrylcholinesterase inhibitors with antioxidant activity against Alzheimer's disease Journal of Molecular Structure (2022) 132319 doi |
| Comparative QM/MM study on the inhibition mechanism of β-Hydroxynorvaline to Threonyl-tRNA synthetase Journal of Molecular Graphics and Modelling 115 (2022) 108224 doi |
| Mapping of Protein Binding Sites using clustering algorithms development of a pharmacophore based drug discovery tool Journal of Molecular Graphics and Modelling (2022) 108228 doi |
| Self-docking and cross-docking simulations of G protein-coupled receptor-ligand complexes: Impact of ligand type and receptor activation state Journal of Molecular Graphics and Modelling 112 (2022) 108119 doi |
| Ligand-based G Protein Coupled Receptor pharmacophore modeling: Assessing the role of ligand function in model development Journal of Molecular Graphics and Modelling 111 (2022) 108107 doi |
| DNA Framework-Programmed Ligand Positioning to Modulate the Targeting Performance ACS Applied Materials & Interfaces (2022) doi |
| Photoelectrochemical Properties, Machine Learning, and Symbolic Regression for Molecularly Engineered Halide Perovskite Materials in Water ACS Applied Materials & Interfaces (2022) doi |
| Synergistic Behavior of Plant Proteins and Biobased Latexes in Bioplastic Food Packaging Materials: Experimental and Machine Learning Study ACS Applied Materials & Interfaces (2022) doi |
| Albumin-Consolidated AIEgens for Boosting Glioma and Cerebrovascular NIR-II Fluorescence Imaging ACS Applied Materials & Interfaces (2022) doi |
| Synthesis of Sulfonated Copolyimides by Thermal Imidization for Efficient Lead Ion Adsorption from Aqueous Media ACS Applied Polymer Materials (2022) doi |
| Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase ACS Chemical Biology (2022) doi |
| Probing the Role of Murine Neuroglobin CDloop–D-Helix Unit in CO Ligand Binding and Structural Dynamics ACS Chemical Biology (2022) doi |
| Uncovering Robust Delactoylase and Depyruvoylase Activities of HDAC Isoforms ACS Chemical Biology (2022) doi |
| Exploring Methods of Targeting Histone Methyltransferases and Their Applications in Cancer Therapeutics ACS Chemical Biology (2022) doi |
| First Small-Molecule Inhibitors Targeting the RNA-Binding Protein IGF2BP2/IMP2 for Cancer Therapy ACS Chemical Biology (2022) doi |
| Micro-SPECT Imaging of Acute Ischemic Stroke with Radioiodinated Riboflavin in Rat MCAO Models via Riboflavin Transporter Targeting ACS Chemical Neuroscience (2022) doi |
| Discovery of New 1,3,4-Oxadiazoles with Dual Activity Targeting the Cholinergic Pathway as Effective Anti-Alzheimer Agents ACS Chemical Neuroscience (2022) doi |
| Novel Small-Molecule Inhibitor of NLRP3 Inflammasome Reverses Cognitive Impairment in an Alzheimer’s Disease Model ACS Chemical Neuroscience (2022) doi |
| Random Forest Model Predictions Afford Dual-Stage Antimalarial Agents ACS Infectious Diseases (2022) doi |
| Optimization of Benzoxazinorifamycins to Minimize hPXR Activation for the Treatment of Tuberculosis and HIV Coinfection ACS Infectious Diseases (2022) doi |
| Optimization of Benzoxazinorifamycins to Improve Mycobacterium tuberculosis RNA Polymerase Inhibition and Treatment of Tuberculosis ACS Infectious Diseases (2022) doi |
| Contemporary Computational Applications and Tools in Drug Discovery ACS Medicinal Chemistry Letters (2022) doi |
| Piperazinobenzodiazepinones: New Encephalitic Alphavirus Inhibitors via Ring Expansion of 2-Dichloromethylquinazolinones ACS Medicinal Chemistry Letters (2022) doi |
| Computational Prediction of the Binding Pose of Metal-Binding Pharmacophores ACS Medicinal Chemistry Letters (2022) doi |
| Optochemical Control of mTOR Signaling and mTOR-Dependent Autophagy ACS Pharmacology & Translational Science (2022) doi |
| Rational design of mixed nanomicelle eye drops with structural integrity investigation Acta Biomaterialia (2022) doi |
| A new inactive conformation of SARS-CoV-2 main protease Acta Crystallographica Section D 78 (3) (2022) 363-378 doi |
| Why 90% of clinical drug development fails and how to improve it? Acta Pharmaceutica Sinica B (2022) doi |
| Equisetin is an anti-obesity candidate through targeting 11β-HSD1 Acta Pharmaceutica Sinica B (2022) doi |
| Gentiopicroside targets PAQR3 to activate PI3K/AKT signaling pathway and ameliorate glucose and lipid metabolism Acta Pharmaceutica Sinica B (2022) doi |
| Intrarenal 1-methoxypyrene, an aryl hydrocarbon receptor agonist, mediates progressive tubulointerstitial fibrosis in mice Acta Pharmacologica Sinica (2022) doi |
| Augmenting the Precise Targeting of Antimicrobial Peptides (AMPs) and AMP-Based Drug Delivery via Affinity-Filtering Strategy Advanced Functional Materials n/a (n/a) (2022) 2111344 doi |
| Governing Factors for Carbon Nanotube Dispersion in Organic Solvents Estimated by Machine Learning Advanced Materials Interfaces n/a (n/a) (2022) 2101723 doi |
| CD36-Binding Amphiphilic Nanoparticles for Attenuation of α-Synuclein-Induced Microglial Activation Advanced NanoBiomed Research n/a (n/a) (2022) 2100120 doi |
| Antibiofilm and staphyloxanthin inhibitory potential of terbinafine against Staphylococcus aureus: in vitro and in vivo studies Annals of Clinical Microbiology and Antimicrobials 21 (1) (2022) 21 doi |
| Modern drug discovery applications for the identification of novel candidates for COVID-19 infections Annals of Medicine and Surgery (2022) 104125 doi |
| Network pharmacological analysis of active components of Tongqiao Huoxue Decoction in the treatment of intracerebral hemorrhage Annals of Translational Medicine 10 (10) (2022) 567 doi |
| AB0002 ATTEMPTS TO LINK EXONIC GENE POLYMORPHISMS TO ANKYLOSING SPONDYLITIS (AS)- ASSOCIATED PROTEIN MODIFIED FUNCTIONALITY: A STRUCTURAL BIOLOGY APPROACH Annals of the Rheumatic Diseases 81 (Suppl 1) (2022) 1136 doi |
| Identification of Therapeutic Targets in an Emerging Gastrointestinal Pathogen Campylobacter ureolyticus and Possible Intervention through Natural Products Antibiotics 11 (5) (2022) doi |
| Computational Design of Inhibitors Targeting the Catalytic β Subunit of Escherichia coli FOF1-ATP Synthase Antibiotics 11 (5) (2022) doi |
| Novel 1,2,3-Triazole-sulphadiazine-ZnO Hybrids as Potent Antimicrobial Agents against Carbapenem Resistant Bacteria Antibiotics 11 (7) (2022) doi |
| Development of New Antimycobacterial Sulfonyl Hydrazones and 4-Methyl-1,2,3-thiadiazole-Based Hydrazone Derivatives Antibiotics 11 (5) (2022) doi |
| In Silico Docking, Resistance Modulation and Biofilm Gene Expression in Multidrug-Resistant Acinetobacter baumannii via Cinnamic and Gallic Acids Antibiotics 11 (7) (2022) doi |
| Pharmacokinetic Developability and Disposition Profiles of Bispecific Antibodies: A Case Study with Two Molecules Antibodies 11 (1) (2022) doi |
| Use of Debye-Hückel-Henry charge measurements in early antibody development elucidates effects of non-specific association Antibody Therapeutics (2022) tbac018 doi |
| Insights into the Antimicrobial, Antioxidant, Anti-SARS-CoV-2 and Cytotoxic Activities of Pistacia lentiscus Bark and Phytochemical Profile; In Silico and In Vitro Study Antioxidants 11 (5) (2022) doi |
| In Vitro and In Vivo Studies of Anti-Lung Cancer Activity of Artemesia judaica L. Crude Extract Combined with LC-MS/MS Metabolic Profiling, Docking Simulation and HPLC-DAD Quantification Antioxidants 11 (1) (2022) doi |
| Study on the Neuroprotective, Radical-Scavenging and MAO-B Inhibiting Properties of New Benzimidazole Arylhydrazones as Potential Multi-Target Drugs for the Treatment of Parkinson’s Disease Antioxidants 11 (5) (2022) doi |
| Identification of novel chemical compounds targeting filovirus VP40-mediated particle production Antiviral Research (2022) 105267 doi |
| In Silico Prospects and Therapeutic Applications of Ouabagenin and Hydroxylated Corticosteroid Analogues in the Treatment of Lung Cancer Applied Biochemistry and Biotechnology (2022) doi |
| Characterization of inulolytic enzymes from the Jerusalem artichoke–derived Glutamicibacter mishrai NJAU-1 Applied Microbiology and Biotechnology (2022) doi |
| Novel NO2 semicarbazone ligand and its metal complexes as VEGFR-2 inhibitors: Synthesis, spectral characterization, DFT calculations, molecular docking, antimicrobial and antitumor evaluation Applied Organometallic Chemistry n/a (n/a) (2022) doi |
| Design, spectral, thermal decomposition, antimicrobial, docking simulation and DNA binding tendency of sulfisoxazole azo dye derivative and its metal chelates with Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+ and Cd2+ Applied Organometallic Chemistry n/a (n/a) (2022) e6813 doi |
| New transition metal complexes of 1-phenyl-2-((quinolin-2-ylmethylene)amino)ethan-1-ol Schiff base: Spectroscopic, X-ray, DFT, Hirshfeld surface analysis, biological and molecular docking studies Applied Organometallic Chemistry n/a (n/a) (2022) e6779 doi |
| Synthesis, Characterization, XRD, SEM, DNA Binding and Effect of γ-Irradiation of Some New Ni (II) and Co (II) Complexes with Thiosemicarbazone Ligand. In vitro Antimicrobial and Antioxidant Activities Applied Organometallic Chemistry n/a (n/a) (2022) e6727 doi |
| Spectroscopic studies, DFT calculations, Cytotoxicity activity, docking stimulation of novel metal complexes of Schiff base ligand of isonicotinohydrazide derivative Applied Organometallic Chemistry n/a (n/a) (2022) e6697 doi |
| Synthesis, anti-proliferative activities, docking studies, and DFT calculations of novel isonicotinic mixed complexes Applied Organometallic Chemistry n/a (n/a) (2022) e6616 doi |
| Antibacterial and anticorrosion behavior of bioactive complexes of selected transition metal ions with new 2-acetylpyridine Schiff base Applied Organometallic Chemistry n/a (n/a) (2022) e6579 doi |
| One-pot microwave-assisted synthesis of dialkytin 2-[(4-methylbenzoyl) hydrazono]-3-phenylpropanoic acid complexes and their anticarcinoma activities and DNA-binding properties Applied Organometallic Chemistry n/a (n/a) (2022) e6562 doi |
| Radiolabeling, biological distribution, docking and ADME studies of 99mTc-Ros as a promising natural tumor tracer Applied Radiation and Isotopes 184 (2022) 110196 doi |
| In Silico Pesticide Discovery for New Anti-Tobacco Mosaic Virus Agents: Reactivity, Molecular Docking, and Molecular Dynamics Simulations Applied Sciences 12 (6) (2022) doi |
| Influence of Rutin, Sinapic Acid, and Naringenin on Binding of Tyrosine Kinase Inhibitor Erlotinib to Bovine Serum Albumin Using Analytical Techniques Along with Computational Approach Applied Sciences 12 (7) (2022) doi |
| Novel Cr(III), Ni(II), and Zn(II) complexes of thiocarbamide derivative: synthesis, investigation, theoretical, catalytic, potentiometric, molecular docking and biological studies Arabian Journal of Chemistry (2022) 104104 doi |
| Millettia ferruginea extract attenuates cisplatin-induced alterations in kidney functioning, DNA damage, oxidative stress, and renal tissue morphology Arabian Journal of Chemistry (2022) 104037 doi |
| Novel Spiro-pyrrolizidine-Oxindole and Spiropyrrolidine-Oxindoles: Green synthesis Under Classical, Ultrasonic, and Microwave Conditions and Molecular Docking Simulation for antitumor and type 2 diabetes Arabian Journal of Chemistry (2022) 103930 doi |
| Novel pyridine and pyrimidine derivatives as promising anticancer agents: A review Arabian Journal of Chemistry (2022) 103846 doi |
| Syzygium samarangense leaf extract exhibits distinct antidiabetic activities: Evidences from in silico and in vivo studies Arabian Journal of Chemistry (2022) 103822 doi |
| Biology-Oriented Drug Synthesis of Nitrofurazone derivatives: Their α-Glucosidase Inhibitory Activity and Molecular Docking Studies Arabian Journal of Chemistry (2022) 103806 doi |
| Fluorinated azole anticancer drugs: Synthesis, elaborated structure elucidation and docking studies Arabian Journal of Chemistry (2022) 103782 doi |
| Novel indan-1, 3-diones derivatives: design, green synthesis, effect against tomato damping-off disease caused by Fusarium oxysporum and in silico molecular docking study Arabian Journal of Chemistry (2022) 103731 doi |
| Structural basis of Klotho binding to VEGFR2 and TRPC1 and repurposing calcium channel blockers as TRPC1 antagonists for the treatment of age-related cardiac hypertrophy Archives of Biochemistry and Biophysics 719 (2022) 109171 doi |
| Improving the kinetic parameters of nicotine oxidizing enzymes by homologous structure comparison and rational design Archives of Biochemistry and Biophysics (2022) 109122 doi |
| Cyclo(L-Leucyl-L-Prolyl) from Lactobacillus coryniformis BCH-4 inhibits the proliferation of Aspergillus flavus: an in vitro to in silico approach Archives of Microbiology 204 (5) (2022) 267 doi |
| SyntaLinker-Hybrid: A deep learning approach for target specific drug design Artificial Intelligence in the Life Sciences 2 (2022) 100035 doi |
| Recent Advances in Synthesis and Medicinal Evaluation of 1,2-Benzothiazine Analogues Asian Journal of Organic Chemistry n/a (n/a) (2022) doi |
| Hepatoprotective effect of date palm fruit extract against doxorubicin intoxication in Wistar rats: In vivo and in silico studies Asian Pacific Journal of Tropical Biomedicine 12 (8) (2022) 357-366 doi |
| Anti-obesity effect and UHPLC-QTOF-MS/MS based metabolite profiling of Solanum nigrum leaf extract Asian Pacific Journal of Tropical Biomedicine 12 (4) (2022) 164-174 doi |
| Phytochemistry, anti-diabetic and antioxidant potentials of Allium consanguineum Kunth BMC Complementary Medicine and Therapies 22 (1) (2022) 154 doi |
| Hesperidin identified from Citrus extracts potently inhibits HCV genotype 3a NS3 protease BMC Complementary Medicine and Therapies 22 (1) (2022) 98 doi |
| Interactions of selected cardiovascular active natural compounds with CXCR4 and CXCR7 receptors: a molecular docking, molecular dynamics, and pharmacokinetic/toxicity prediction study BMC Complementary Medicine and Therapies 22 (1) (2022) 35 doi |
| HPLC-DAD phenolics analysis, α-glucosidase, α-amylase inhibitory, molecular docking and nutritional profiles of Persicaria hydropiper L BMC Complementary Medicine and Therapies 22 (1) (2022) 26 doi |
| Experimental Study of Potential CD8+ Trivalent Synthetic Peptides for Liver Cancer Vaccine Development Using Sprague Dawley Rat Models BioMed Research International 2022 (2022) 4792374 doi |
| In Silico Screening of Synthetic and Natural Compounds to Inhibit the Binding Capacity of Heavy Metal Compounds against EGFR Protein of Lung Cancer BioMed Research International 2022 (2022) 2941962 doi |
| Designing and docking studies of imidazole-based drugs as potential inhibitors of myeloperoxidase (MPO) mediated inflammation and oxidative stress Biocatalysis and Agricultural Biotechnology 43 (2022) 102421 doi |
| Reversing thromboxane A2 receptor activity from calcium to cAMP signaling by shifting Gαq to Gαs covalently linked to the receptor Biochemical Engineering Journal (2022) 108465 doi |
| Compilation and Evaluation of Fatty Acid Mimetics Screening Library Biochemical Pharmacology (2022) 115191 doi |
| A novel aromatic amide derivative SY-65 co-targeted tubulin and histone deacetylase 1 with potent anticancer activity in vitro and in vivo Biochemical Pharmacology 201 (2022) 115070 doi |
| Big data and artificial intelligence (AI) methodologies for computer-aided drug design (CADD) Biochemical Society Transactions (2022) BST20211240 doi |
| Binding characteristics of calpastatin domain L to NaV1.5 sodium channel and its IQ motif mutants Biochemical and Biophysical Research Communications (2022) doi |
| Anisodamine potently inhibits SARS-CoV-2 infection in vitro and targets its main protease Biochemical and Biophysical Research Communications (2022) doi |
| Pharmacological intervention of cholesterol sulfate-mediated T cell exclusion promotes antitumor immunity Biochemical and Biophysical Research Communications (2022) doi |
| Structural and Thermodynamic Model for the Activation of Cardiac Troponin Biochemistry (2022) doi |
| TRPM5 Channel Binds Calcium-Binding Proteins Calmodulin and S100A1 Biochemistry (2022) doi |
| Molecular Features of CA-074 pH-Dependent Inhibition of Cathepsin B Biochemistry (2022) doi |
| Features of the Structure and Electrophysiological Properties of a Novel Porin from the Marine Bacterium Marinomonas primoryensis Biochemistry (Moscow), Supplement Series A: Membrane and Cell Biology 16 (2) (2022) 175-179 doi |
| Impact of Drug Conjugation on Thermal and Metabolic Stabilities of Aglycosylated and N-Glycosylated Antibodies Bioconjugate Chemistry (2022) doi |
| Oxycodone protects cardiac microvascular endothelial cells against ischemia/reperfusion injury by binding to Sigma-1 Receptor Bioengineered 13 (4) (2022) 9628-9644 doi |
| Columbianetin alleviates lipopolysaccharides (LPS)-induced inflammation and apoptosis in chondrocyte through activation of autophagy by inhibiting serum and glucocorticoid-induced protein kinase 1 (SGK1) expression Bioengineered 13 (2) (2022) 4051-4062 doi |
| Synthesis, Characterization, PXRD Studies, Theoretical Calculation, and Antitumor Potency Studies of a Novel N,O-Multidentate Chelating Ligand and Its Zr(IV), V(IV), Ru(III), and Cd(II) Complexes Bioinorganic Chemistry and Applications 2022 (2022) 2006451 doi |
| Effect of New Thalidomide Analogs in Acute Kidney Injury on Rats Biointerface Research in Applied Chemistry 12 (2022) 6100-6113 doi |
| Improving the Inhibition of TMPRSS2 by Molecular Docking, to Decrease the Process Infection of SARS-CoV2 Biointerface Research in Applied Chemistry 12 (2022) 4780-4846 doi |
| Synthesis and Cytotoxic Activity of New Pyrimido[1,2- c]quinazolines, [1,2,4]triazolo[4,3-c]quinazolines and (quinazolin-4-yl)-1H-pyrazoles Hybrids Biointerface Research in Applied Chemistry 12 (2022) 5217 doi |
| Avoiding the Interaction between S-protein of SARS-CoV2 and ACE2, to Develop an Adjuvant Antiviral by Biointerface Research in Applied Chemistry 12 (2022) 5234 doi |
| Novel Dual Acting Antimalarial Antileishmanial Agents Derived from Pyrazole Moiety Biointerface Research in Applied Chemistry 12 (2022) 6225-6233 doi |
Biology 11 (1) (2022) doi |
Biology 11 (1) (2022) doi |
| Structure-Based Design of High-Affinity and Selective Peptidomimetic Hepsin Inhibitors Biomacromolecules (2022) doi |
| In vitro wound healing properties, antioxidant activities, HPLC-ESI-MS/MS profile and phytoconstituents of the stem aqueous methanolic extract of Dracaena reflexa Lam Biomedical Chromatography n/a (n/a) (2022) e5352 doi |
| Virtual screening of substances used in the treatment of SARS-CoV-2 infection and analysis of compounds with known action on structurally similar proteins from other viruses Biomedicine & Pharmacotherapy 153 (2022) 113432 doi |
| Anxiolytic, anti-nociceptive and body weight reducing effects of L-lysine in rats: Relationship with brain serotonin an In-Vivo and In-Silico study Biomedicine & Pharmacotherapy 152 (2022) 113235 doi |
| Self-derived peptides from the SARS-CoV-2 spike glycoprotein disrupting shaping and stability of the homotrimer unit Biomedicine & Pharmacotherapy 151 (2022) 113190 doi |
| Exploration of novel ligands to target C-C Motif Chemokine Receptor 2 (CCR2) as a promising pharmacological treatment against traumatic brain injury Biomedicine & Pharmacotherapy 151 (2022) 113155 doi |
| Disclosing the antitumour potential of the marine bromoditerpene sphaerococcenol A on distinct cancer cellular models Biomedicine & Pharmacotherapy 149 (2022) 112886 doi |
| Thymus fontanesii attenuates CCl4-induced oxidative stress and inflammation in mild liver fibrosis Biomedicine & Pharmacotherapy 148 (2022) 112738 doi |
| The underlying mechanisms of anti-hepatitis B effects of formula Le-Cao-Shi and its single herbs by network pharmacology and gut microbiota analysis Biomedicine & Pharmacotherapy 148 (2022) 112692 doi |
| Anticancer Effects with Molecular Docking Confirmation of Newly Synthesized Isatin Sulfonamide Molecular Hybrid Derivatives against Hepatic Cancer Cell Lines Biomedicines 10 (3) (2022) doi |
| Combinatorial Virtual Screening Revealed a Novel Scaffold for TNKS Inhibition to Combat Colorectal Cancer Biomedicines 10 (1) (2022) doi |
| The Inhibitory Potential of Ferulic Acid Derivatives against the SARS-CoV-2 Main Protease: Molecular Docking, Molecular Dynamics, and ADMET Evaluation Biomedicines 10 (8) (2022) doi |
| Differentiating Inhibitors of Closely Related Protein Kinases with Single- or Multi-Target Activity via Explainable Machine Learning and Feature Analysis Biomolecules 12 (4) (2022) doi |
| Novel anilinopyrimidine derivatives as potential EGFRT790M/C797S Inhibitors: Design, Synthesis, biological activity study Bioorganic & Medicinal Chemistry 70 (2022) 116907 doi |
| Discovery of agonist–antagonist pairs for the modulation of Ca [2]+ and voltage-gated K+ channels of large conductance that contain beta1 subunits Bioorganic & Medicinal Chemistry 68 (2022) 116876 doi |
| Design and evaluation of achiral, non-atropisomeric 4-(aminomethyl)phthalazin-1(2H)-one derivatives as novel PRMT5/MTA inhibitors Bioorganic & Medicinal Chemistry (2022) 116947 doi |
| New antimalarials identified by a cell-based phenotypic approach: Structure–activity relationships of 2,3,4,9-tetrahydro-1H-β-carboline derivatives possessing a 2-((coumarin-5-yl)oxy)alkanoyl moiety Bioorganic & Medicinal Chemistry 66 (2022) 116830 doi |
| Discovery of novel chloropyramine-cinnamic acid hybrids as potential FAK inhibitors for intervention of metastatic triple-negative breast cancer Bioorganic & Medicinal Chemistry 66 (2022) 116809 doi |
| Modular synthesis of 2,4-diaminoanilines as CNS drug-like non-covalent inhibitors of asparagine endopeptidase Bioorganic & Medicinal Chemistry 63 (2022) 116746 doi |
| Exploratory studies on soluble small molecule CD4 mimics as HIV entry inhibitors Bioorganic & Medicinal Chemistry (2022) 116616 doi |
| Design, synthesis and biological evaluation of novel pyridine derivatives as gut-selective NaPi2b inhibitors Bioorganic & Medicinal Chemistry Letters (2022) 128700 doi |
| Rational design, synthesis, antiproliferative activity against MCF-7, MDA-MB-231 cells, estrogen receptors binding affinity, and computational study of indenopyrimidine-2,5-dione analogs for the treatment of breast cancer Bioorganic & Medicinal Chemistry Letters (2022) 128668 doi |
| Essential structure of orexin 1 receptor antagonist YNT-707: Conversion of the 16-cyclopropylmethyl group to the 16-sulfonamide group in d-nor-nalfurafine derivatives Bioorganic & Medicinal Chemistry Letters 59 (2022) 128550 doi |
| Design, synthesis and biological evaluation of novel 1H-pyrazole-4-carbonyl-4,5,6,7-tetrahydrobenzo [b]thiophene derivatives as gut-selective NaPi2b inhibitors Bioorganic & Medicinal Chemistry Letters 59 (2022) 128572 doi |
| Novel Benzothiazole-Based Dual VEGFR-2/EGFR Inhibitors Targeting Breast and Liver Cancers: Synthesis, Cytotoxic Activity, QSAR and Molecular Docking Studies Bioorganic & Medicinal Chemistry Letters (2022) 128529 doi |
| Effect of removal of the 14-hydroxy group on the affinity of the 4,5-epoxymorphinan derivatives for orexin and opioid receptors Bioorganic & Medicinal Chemistry Letters (2022) 128527 doi |
| Sulphonated azo dye decolorization by Alcaligenes faecalis subsp. phenolicus MB207: Insights from laboratory and computational analysis Biophysical Chemistry (2022) 106806 doi |
| Based on Unmodified Aptamer-Gold Nanoparticles Colorimetric Detection of Dexamethasone in Food Biosensors 12 (4) (2022) doi |
| Direct acupuncture of nitric oxide by an electrochemical microsensor with high time-space resolution Biosensors and Bioelectronics 195 (2022) 113667 doi |
| Structure-based discovery of small molecules improving stability of human broadly-neutralizing anti-HIV antibody 2F5 in plant suspension cells Biotechnology Journal n/a (n/a) (2022) 2100266 doi |
| Modification of C-Segment of Cfa DnaE Split Intein for Improving Clean-in-Place in Chromatography Process Biotechnology Progress n/a (n/a) (2022) e3266 doi |
| Computational drug design of novel COVID-19 inhibitor Bulletin of the National Research Centre 46 (1) (2022) 210 doi |
| Chemoinformatic design and profiling of some derivatives of 1, 2, 4-oxadiazole as potential dengue virus NS-5 inhibitors Bulletin of the National Research Centre 46 (1) (2022) 65 doi |
| Poziotinib for EGFR exon 20-mutant NSCLC: Clinical efficacy, resistance mechanisms, and impact of insertion location on drug sensitivity Cancer Cell 40 (7) (2022) 754-767.e6 doi |
| Sensitivity to dabrafenib and trametinib treatments in patients with non-small-cell cancer harboring BRAF compound mutations: A pooled analysis of BRAF p.V600E-positive advanced non-small-cell lung cancer Cancer Genetics (2022) doi |
| Novel potent azetidine-based compounds irreversibly inhibit Stat3 activation and induce antitumor response against human breast tumor growth in vivo Cancer Letters (2022) 215613 doi |
| Vanillin attenuates thioacetamide-induced renal assault by direct and indirect mediation of the TGFβ, ERK and Smad signalling pathways in rats Cell Biochemistry and Function n/a (n/a) (2022) doi |
| A novel HIF-2α targeted inhibitor suppresses hypoxia-induced breast cancer stemness via SOD2-mtROS-PDI/GPR78-UPRER axis Cell Death & Differentiation (2022) doi |
| Dnah9 mutant mice and organoid models recapitulate the clinical features of patients with PCD and provide an excellent platform for drug screening Cell Death & Disease 13 (6) (2022) 559 doi |
| Deadenylase-dependent mRNA decay of GDF15 and FGF21 orchestrates food intake and energy expenditure Cell Metabolism 34 (4) (2022) 564-580.e8 doi |
| STING orchestrates the crosstalk between polyunsaturated fatty acid metabolism and inflammatory responses Cell Metabolism 34 (1) (2022) 125-139.e8 doi |
| Characterization of a small molecule inhibitor of disulfide reductases that induces oxidative stress and lethality in lung cancer cells Cell Reports 38 (6) (2022) 110343 doi |
| Cholesterylation of Smoothened is a calcium-accelerated autoreaction involving an intramolecular ester intermediate Cell Research (2022) doi |
| Integrated approach to functional analysis of an ERBB2 variant of unknown significance detected by a cancer gene panel test Cellular Oncology (2022) doi |
| H2S biogenesis by cystathionine beta-synthase: mechanism of inhibition by aminooxyacetic acid and unexpected role of serine Cellular and Molecular Life Sciences 79 (8) (2022) 438 doi |
| Essential role of a conserved aspartate for the enzymatic activity of plasmanylethanolamine desaturase Cellular and Molecular Life Sciences 79 (4) (2022) 214 doi |
| Discovery, characterization, and metabolic engineering of Rieske non-heme iron monooxygenases for guaiacol O-demethylation Chem Catalysis (2022) doi |
| Selective and Reversible Ligand Assembly on the DNA and RNA Repeat Sequences in Myotonic Dystrophy ChemBioChem n/a (n/a) (2022) doi |
| Fragment screening yields a small-molecule stabilizer of 14-3-3 dimers that modulates client protein interactions ChemBioChem n/a (n/a) (2022) doi |
| An Ensemble Structure and Physiochemical (SPOC) Descriptor for Machine-Learning Prediction of Chemical Reaction and Molecular Properties ChemPhysChem n/a (n/a) (2022) doi |
| In silico studies on recreational drugs: 3D-QSAR prediction of classified and de novo designer benzodiazepines Chemical Biology & Drug Design n/a (n/a) (2022) doi |
| 2, 4, 5-Trideoxyhexopyranosides Derivatives of Diphyllin: Synthesis and Anticancer activity Chemical Biology & Drug Design n/a (n/a) (2022) doi |
| Design and Synthesis of Five-membered Heterocyclic Derivatives of Istradefylline with Comparable Pharmacological Activity Chemical Biology & Drug Design n/a (n/a) (2022) doi |
| In vitro cytotoxicity and docking study of novel symmetric and asymmetric dihydropyridines and pyridines as EGFR tyrosine kinase inhibitors Chemical Biology & Drug Design n/a (n/a) (2022) doi |
| Discovery of 3-(2-aminoethyl)-thiazolidine-2,4-diones as a Novel Chemotype of Sigma-1 Receptor Ligands Chemical Biology & Drug Design n/a (n/a) (2022) doi |
| New Oxadiazole bearing Thiosemicarbazide Analogues: Synthesis, Anti-Alzheimer inhibitory potential and their Molecular Docking Study Chemical Data Collections (2022) 100915 doi |
| Norfloxacin co-amorphous salt systems: Effects of molecular descriptors on the formation and physical stability of co-amorphous systems Chemical Engineering Science 253 (2022) 117549 doi |
| Use of Solvent Mapping for Characterizing the Binding Site and for Predicting the Inhibition of the Human Ether-á-Go-Go-Related K+ Channel Chemical Research in Toxicology (2022) doi |
| Peptide Tool-Driven Functional Elucidation of Biomolecules Related to Endocrine System and Metabolism Chemical and Pharmaceutical Bulletin 70 (6) (2022) 413-419 doi |
| Recent Advances in Influenza, HIV and SARS-CoV-2 Infection Prevention and Drug Treatment—The Need for Precision Medicine Chemistry 4 (2) (2022) doi |
| In Silico Analysis of Binding Stability of Quercetin with CmpA and In Vitro Growth Inhibition Study of Cyanobacterial Species Using Azadirachta indica Extracts Chemistry Africa (2022) doi |
| Ligand-Dissociation-Type N,N-Dimethylaminopyrene Probes for in situ Site-Specific Protein Labeling Chemistry – An Asian Journal n/a (n/a) (2022) doi |
| One-Pot Microwave-Assisted Synthesis, in Vitro Anti-inflammatory Evaluation and Computer-Aided Molecular Design of Novel Sulfamide-Containing Bisphosphonates Derivatives ChemistrySelect 7 (28) (2022) e202201889 doi |
| Recent Developments in the Synthesis of N-Heterocyclic Compounds as α-Amylase Inhibitors via In-Vitro and In-Silico Analysis: Future Drugs for Treating Diabetes ChemistrySelect 7 (28) (2022) e202201706 doi |
| Design, Synthesis, In-Vivo Anti-Diabetic Activity, In-Vitro α-Glucosidase Inhibitory Activity and Molecular Docking Studies of Some Quinazolinone Derivatives ChemistrySelect 7 (14) (2022) e202104590 doi |
| Predicting cytotoxicity of binary pollutants towards a human cell panel in environmental water by experimentation and deep learning methods Chemosphere 287 (2022) 132324 doi |
| Differences in ligand-induced protein dynamics extracted from an unsupervised deep learning approach correlate with protein–ligand binding affinities Communications Biology 5 (1) (2022) 481 doi |
| Identification of SARS-CoV-2 inhibitors targeting Mpro and PLpro using in-cell-protease assay Communications Biology 5 (1) (2022) 169 doi |
| Targeting undruggable carbohydrate recognition sites through focused fragment library design Communications Chemistry 5 (1) (2022) 64 doi |
| In Silico Analysis of the Multi-Targeted Mode of Action of Ivermectin and Related Compounds Computation 10 (4) (2022) doi |
| Structural characterization of a cross-protective natural chimera of factor H binding protein from meningococcal serogroup B strain NL096 Computational and Structural Biotechnology Journal (2022) doi |
| Inhibition of the main protease of SARS-CoV-2 (Mpro) by repurposing/designing drug-like substances and utilizing nature’s toolbox of bioactive compounds Computational and Structural Biotechnology Journal (2022) doi |
| Conformational dynamics promotes disordered regions from function-dispensable to essential in evolved site-specific DNA recombinases Computational and Structural Biotechnology Journal (2022) doi |
| Elucidating the molecular basis of spontaneous activation in an engineered mechanosensitive channel Computational and Structural Biotechnology Journal 20 (2022) 2539-2550 doi |
| Discovering novel inhibitors of P2Y12 receptor using structure-based virtual screening, molecular dynamics simulation and MMPBSA approaches Computers in Biology and Medicine 147 (2022) 105743 doi |
| Protein structural bioinformatics: An overview Computers in Biology and Medicine (2022) 105695 doi |
| Crystal structure of Acetyl-CoA carboxylase (AccB) from Streptomyces antibioticus and insights into the substrate-binding through in silico mutagenesis and biophysical investigations Computers in Biology and Medicine 145 (2022) 105439 doi |
| Synthesis, characterization, thermal properties, antimicrobial evaluation, ADMET study, and molecular docking simulation of new mono Cu (II) and Zn (II) complexes with 2-oxoindole derivatives Computers in Biology and Medicine 145 (2022) 105473 doi |
| Differential analysis of Orientia tsutsugamushi genomes for therapeutic target identification and possible intervention through natural product inhibitor screening Computers in Biology and Medicine 141 (2022) 105165 doi |
| Polyoxidovanadates' interactions with proteins: An overview Coordination Chemistry Reviews 454 (2022) 214344 doi |
| Theoretical and Structural Understanding of the Different Factors Influencing the Formation of Multicomponent Crystals of 2,4-Dichlorophenoxyacetic Acid with N-heterocyclic Compounds Crystal Growth & Design (2022) doi |
| Pharmacological Evaluation of Novel 1,2,4-triazine Derivatives Containing Thiazole Ring against Hepatocellular Carcinoma Current Bioactive Compounds 18 (2) (2022) 12-25 doi |
| Quantitative In Silico Evaluation of Allergenic Proteins from Anacardium occidentale, Carya illinoinensis, Juglans regia and Pistacia vera and Their Epitopes as Precursors of Bioactive Peptides Current Issues in Molecular Biology 44 (7) (2022) doi |
| A New EGFR Inhibitor from Ficus benghalensis Exerted Potential Anti-Inflammatory Activity via Akt/PI3K Pathway Inhibition Current Issues in Molecular Biology 44 (7) (2022) doi |
| Role of Penicillin-Binding Protein 1b in the Biofilm Inhibitory Efficacy of Ceftazidime Against Escherichia coli Current Microbiology 79 (9) (2022) 271 doi |
| Opportunities and challenges for model utilization in the biopharmaceutical industry: current versus future state Current Opinion in Chemical Engineering 36 (2022) 100813 doi |
| 3D QSAR and Pharmacophore Studies on Inhibitors of insuline like Growth Factor 1 receptor (IGF-1R) and Insulin receptor (IR) as Potential Anti-Cancer Agents Current Research in Chemical Biology (2022) 100019 doi |
| Sulfated Progesterone Metabolites That Enhance Insulin Secretion Via Trpm3 are Reduced in Serum From Women with Gestational Diabetes Mellitus Diabetes (2022) db210702 doi |
| Identification of Ascorbic Acid and Gallic Acid as Novel Inhibitors of Secreted Frizzled-Related Protein for the Treatment of Obesity-Induced Type 2 Diabetes Dose-Response 20 (1) (2022) 15593258211069707 doi |
| Fenticonazole nitrate loaded trans-novasomes for effective management of tinea corporis: design characterization, in silico study, and exploratory clinical appraisal Drug Delivery 29 (1) (2022) 1100-1111 doi |
| Design, synthesis, and biological evaluation of thienopyrimidine and thienotriazine derivatives as multitarget anti-Alzheimer agents Drug Development Research n/a (n/a) (2022) doi |
| A new exploration toward adamantane derivatives as potential anti-MDR agents: Design, synthesis, antimicrobial, and radiosterilization activity as potential topoisomerase IV and DNA gyrase inhibitors Drug Development Research n/a (n/a) (2022) doi |
| Click chemistry-based synthesis of new benzenesulfonamide derivatives bearing triazole ring as selective carbonic anhydrase II inhibitors Drug Development Research n/a (n/a) (2022) doi |
| New benzothienopyrimidine derivatives as dual EGFR/ARO inhibitors: Design, synthesis, and their cytotoxic effect on MCF-7 breast cancer cell line Drug Development Research n/a (n/a) (2022) doi |
| Mutation informatics: SARS-CoV-2 receptor-binding domain of the spike protein Drug Discovery Today (2022) doi |
| Yes SIR! On the structure–inactivity relationships in drug discovery Drug Discovery Today (2022) doi |
| Drug repurposing against SARS-CoV-2 using computational approaches Drug Discovery Today (2022) doi |
| Vitamin D receptor enhances the NLRC4 inflammasome activation by promoting NAIPs–NLRC4 association EMBO reports n/a (n/a) (2022) e54611 doi |
| CG7630 is the Drosophila melanogaster homolog of the cytochrome c oxidase subunit COX7B EMBO reports n/a (n/a) (2022) e54825 doi |
| Quantitative Structure Retention/Activity Relationship Study of some Dialkoxybenzamide Phosphodiesterase-4B Inhibitors Egyptian Journal of Chemistry 65 (9) (2022) 763-775 doi |
| Inhibition Effects of Lisinopril and Quinapril on Theactivity of Carbonic Anhydrase: in Vitro and Molecular Docking Studies Egyptian Journal of Chemistry (2022) doi |
| Dose Addition in the Induction of Craniofacial Malformations in Zebrafish Embryos Exposed to a Complex Mixture of Food-Relevant Chemicals with Dissimilar Modes of Action Environmental Health Perspectives 130 (4) (2022) 047003 doi |
| Predicting Prenatal Developmental Toxicity Based On the Combination of Chemical Structures and Biological Data Environmental Science & Technology (2022) doi |
| In vivo evaluation and molecular docking studies of Schinus molle L. fruit extract protective effect against isoproterenol-induced infarction in rats Environmental Science and Pollution Research (2022) doi |
| A Non-coded β2,2-Amino Acid with Isoxazoline Core Able to Stabilize Peptides Folding Through an Unprecedented Hydrogen Bond European Journal of Organic Chemistry n/a (n/a) (2022) doi |
| Structural optimization of 4-(imidazol-5-yl)pyridine derivatives affords broad-spectrum anticancer agents with selective B-RAFV600E/p38α kinase inhibitory activity: Synthesis, in vitro assays and in silico study European Journal of Pharmaceutical Sciences (2022) 106115 doi |
| Discovery and reduction of tryptophan oxidation-induced IgG1 fragmentation in a polysorbate 80-dependent manner European Journal of Pharmaceutics and Biopharmaceutics (2022) doi |
| Influence of calcium and potassium ions on the rheological properties and network formation of hybrid gels constructed with iota-carrageenan and Ala-Lys dipeptide European Polymer Journal (2022) 111470 doi |
| Salvianolic Acid B Attenuates Iopromide-Induced Renal Tubular Epithelial Cell Injury by Inhibiting the TLR4/NF-κB/NLRP3 Signaling Pathway Evidence-Based Complementary and Alternative Medicine 2022 (2022) 8400496 doi |
| Urease and α-Chymotrypsin Inhibitory Activities and Molecular Docking Studies of Alkaloids Isolated from Medicinal Plant Isatis minima Bunge Evidence-Based Complementary and Alternative Medicine 2022 (2022) 1904874 doi |
| Rules of Chinese Herbal Intervention of Radiation Pneumonia Based on Network Pharmacology and Data Mining Evidence-Based Complementary and Alternative Medicine 2022 (2022) 7313864 doi |
| Antioxidant, Enzyme Inhibitory, and Molecular Docking Approaches to the Antidiabetic Potentials of Bioactive Compounds from Persicaria hydropiper L Evidence-Based Complementary and Alternative Medicine 2022 (2022) 6705810 doi |
| In Vivo Anti-Inflammatory, Analgesic, Sedative, and Muscle Relaxant Activities and Molecular Docking Analysis of Phytochemicals from Euphorbia pulcherrima Evidence-Based Complementary and Alternative Medicine 2022 (2022) 7495867 doi |
| Drug Discovery of Plausible Lead Natural Compounds That Target the Insulin Signaling Pathway: Bioinformatics Approaches Evidence-Based Complementary and Alternative Medicine 2022 (2022) 2832889 doi |
| Inferences of carboplatin response-related signature by integrating multiomics data in ovarian serous cystadenocarcinoma Experimental Biology and Medicine (2022) 15353702221083254 doi |
| Targeting SHP2 phosphatase in hematological malignancies Expert Opinion on Therapeutic Targets 26 (4) (2022) 319-332 doi |
| Commikuanoids A-C: New cycloartane triterpenoids with exploration of carbonic anhydrase-II inhibition from the resins of Commiphora kua by in vitro and in silico molecular docking Fitoterapia (2022) 105125 doi |
| Identification of novel umami molecules via QSAR models and molecular docking Food & Function (2022) doi |
| Precise Hapten Design of Sulfonamides by Combining Machine Learning and 3D-QSAR Approaches Food Analytical Methods (2022) doi |
| Relationship of co-gelation and co-aggregation on egg white ovalbumin-lysozyme heteroprotein complex: Formation and thermodynamics Food Chemistry 388 (2022) 133030 doi |
| Comprehensive Metabolite Profiling of Phoenix rupicola pulp and seeds using UPLC-ESI-MS/MS and Evaluation of their Estrogenic Activity in ovariectomized rat model Food Research International (2022) 111308 doi |
| Screening of α-glucosidase inhibitors in large-leaf yellow tea by offline bioassay coupled with liquid chromatography tandem mass spectrometry Food Science and Human Wellness 11 (3) (2022) 627-634 doi |
| In Vitro and In Silico Antioxidant Efficiency of Bio-Potent Secondary Metabolites From Different Taxa of Black Seed-Producing Plants and Their Derived Mycoendophytes Frontiers in Bioengineering and Biotechnology 10 (2022) doi |
| Editorial: The Advances in Semen Evaluation Frontiers in Veterinary Science 9 (2022) |
| Platelet Activating Factor Receptor Exaggerates Microglia-Mediated Microenvironment by IL10-STAT3 Signaling: A Novel Potential Biomarker and Target for Diagnosis and Treatment of Alzheimer's Disease Frontiers in aging neuroscience 14 (2022) 856628-856628 doi |
| In silico discovery of non-psychoactive scaffolds in Cannabis halting SARS-CoV-2 host entry and replication machinery Future Virology (2022) doi |
| A local QSAR model based on the stability of nitrenium ions to support the ICH M7 expert review on the mutagenicity of primary aromatic amines Genes and Environment 44 (1) (2022) 10 doi |
| A novel DPH5-related diphthamide-deficiency syndrome causing embryonic lethality or profound neurodevelopmental disorder Genetics in Medicine (2022) doi |
| Design and prediction of novel pyrazole derivatives as potential anti-cancer compounds based on 2D-2D-QSAR study against PC-3, B16F10, K562, MDA-MB-231, A2780, ACHN and NUGC cancer cell lines Heliyon (2022) e10003 doi |
| Design and Synthesis of Novel Enantiopure Bis(5-Isoxazolidine) Derivatives: Insights into Their Antioxidant and Antimicrobial Potential via In Silico Drug-Likeness, Pharmacokinetic, Medicinal Chemistry Properties, And Molecular Docking Studies Heliyon (2022) e09746 doi |
| P688: VIRTUAL SCREENING PROTOCOL TO IDENTIFY TYROSINE KINASE INHIBITORS WITH A POTENTIAL TO INTERACT WITH P-GLYCOPROTEIN AND TO ACT AS MDR CHEMOSENSITIZERS: A VALIDATION STUDY HemaSphere 6 (2022) doi |
| Ofatumumab and Granzyme B as immunotoxin against CD20 antigen In Silico Pharmacology 10 (1) (2022) 6 doi |
| An in silico hierarchal approach for drug candidate mining and validation of natural product inhibitors against pyrimidine biosynthesis enzyme in the antibiotic-resistant Shigella flexneri Infection, Genetics and Evolution 98 (2022) 105233 doi |
| Proteome based mapping and reverse vaccinology techniques to contrive multi-epitope based subunit vaccine (MEBSV) against Streptococcus pyogenes Infection, Genetics and Evolution (2022) 105259 doi |
| Pharmacophore-guided virtual screening and dynamic simulation of Kallikrein-5 inhibitor: Discovery of potential molecules for rosacea therapy Informatics in Medicine Unlocked (2022) 100844 doi |
| Reprofiling analysis of FDA approved drugs with upregulated differential expression genes found in hypertension Informatics in Medicine Unlocked 29 (2022) 100895 doi |
| Consensus scoring-based virtual screening and molecular dynamics simulation of some TNF-alpha inhibitors Informatics in Medicine Unlocked 28 (2022) 100833 doi |
| Rumex Vesicarius L. extract improves the efficacy of doxorubicin in triple-negative breast cancer through inhibiting Bcl2, mTOR, JNK1 and augmenting p21 expression Informatics in Medicine Unlocked 29 (2022) 100869 doi |
| Explore the activation mechanism of alcalase activity with pulsed electric field treatment: Effects on enzyme activity, spatial conformation, molecular dynamics simulation and molecular docking parameters Innovative Food Science & Emerging Technologies (2022) 102918 doi |
| Silver Nanoparticles @ Titanate Nanotubes composite: Synthesis, Characterization, Applications and Docking Inorganic Chemistry Communications (2022) 109187 doi |
| Mosquitocidal Activity of the Methanolic Extract of Annickiachlorantha and Its Isolated Compounds against Culex pipiens, and Their Impact on the Non-Target Organism Zebrafish, Danio rerio Insects 13 (8) (2022) doi |
| Molecular modelling of novel ADCY3 variant predicts a molecular target for tackling obesity Int J Mol Med 49 (1) (2022) 10 doi |
| Tannic acid inhibits lipopolysaccharide-induced cognitive impairment in adult mice by targeting multiple pathological features International Immunopharmacology 110 (2022) 108970 doi |
| The 7-Hydroxyflavone attenuates chemotherapy-induced neuropathic pain by targeting inflammatory pathway International Immunopharmacology 107 (2022) 108674 doi |
| Neuropsychopharmacology of Emerging Drugs of Abuse: meta- and para-Halogen-Ring-Substituted α-PVP (“flakka”) Derivatives International Journal of Molecular Sciences 23 (4) (2022) doi |
| Novel Design of Neuropeptide-Based Drugs with β-Sheet Breaking Potential in Amyloid-Beta Cascade: Molecular and Structural Deciphers International Journal of Molecular Sciences 23 (5) (2022) doi |
| VHH Structural Modelling Approaches: A Critical Review International Journal of Molecular Sciences 23 (7) (2022) doi |
| Virtual Combinatorial Chemistry and Pharmacological Screening: A Short Guide to Drug Design International Journal of Molecular Sciences 23 (3) (2022) doi |
| Tumor-Specificity, Neurotoxicity, and Possible Involvement of the Nuclear Receptor Response Pathway of 4,6,8-Trimethyl Azulene Amide Derivatives International Journal of Molecular Sciences 23 (5) (2022) doi |
| A Deep Learning-Based Quantitative Structure–Activity Relationship System Construct Prediction Model of Agonist and Antagonist with High Performance International Journal of Molecular Sciences 23 (4) (2022) doi |
| The DNA Methyltransferase Inhibitor RG108 is Converted to Activator Following Conjugation with Short Peptides International Journal of Peptide Research and Therapeutics 28 (3) (2022) 79 doi |
| Ionic liquid of ketoprofen-piperine modulates the pharmaceutical and therapeutic characters of ketoprofen International Journal of Pharmaceutics (2022) 121724 doi |
| Computational approach to elucidate the formation and stabilization mechanism of amorphous formulation using molecular dynamics simulation and fragment molecular orbital calculation International Journal of Pharmaceutics (2022) 121477 doi |
| Bone Targeted New Zoledronate Derivative: Design, Synthesis, 99mTc-coupling, In-silico Study and Preclinical Evaluation for Promising Osteosarcoma Therapy International Journal of Radiation Biology (2022) 1-34 doi |
| Investigation for anticancer activity of the newly synthesized p-Methoxyphenyl maleanilic acid and the diagnostic property of its 99mTc-analogue International Journal of Radiation Biology (2022) 1-14 doi |
| Pyrazole as an anti-inflammatory scaffold: A comprehensive review International journal of health sciences 6 (S2) (2022) 8281-8289 doi |
| Rapamycin-filgrastim combination therapy ameliorates portal hypertension-induced splenomegaly: Role of β actin and S100A9 proteins modulation Iranian Journal of Basic Medical Sciences 25 (6) (2022) 732-744 doi |
| Therapeutic targeting of PD-1/PD-L1 blockade by novel small-molecule inhibitors recruits cytotoxic T cells into solid tumor microenvironment Journal for ImmunoTherapy of Cancer 10 (7) (2022) e004695 doi |
| Targeting SNORA38B attenuates tumorigenesis and sensitizes immune checkpoint blockade in non-small cell lung cancer by remodeling the tumor microenvironment via regulation of GAB2/AKT/mTOR signaling pathway Journal for ImmunoTherapy of Cancer 10 (5) (2022) e004113 doi |
| Synthesis and cytotoxicity of the boron carrier pentagamaboronon-0-ol for boron neutron capture therapy against breast cancer Journal of Advanced Pharmaceutical Technology & Research 13 (1) (2022) 70-76 doi |
| Garcinone C Suppresses Tumorsphere Formation and Invasiveness by Hedgehog/Gli1 Signaling in Colorectal Cancer Stem-like Cells Journal of Agricultural and Food Chemistry (2022) doi |
| Oxidosqualene Cyclases Involved in the Biosynthesis of Diverse Triterpenes in Camellia sasanqua Journal of Agricultural and Food Chemistry (2022) doi |
| Preparation, Sensory Characterization, and Umami-Enhancing Mechanism of Novel Peptide Glycoconjugates Journal of Agricultural and Food Chemistry (2022) doi |
| Overexpression of PxαE14 Contributing to Detoxification of Multiple Insecticides in Plutella xylostella (L.) Journal of Agricultural and Food Chemistry (2022) doi |
| Risk Assessment of the Chiral Fungicide Triticonazole: Enantioselective Effects, Toxicity, and Fate Journal of Agricultural and Food Chemistry (2022) doi |
| Transport and Interactions of Co-incubated Bi-functional Flavonoids through Inhibiting the Function of P-Glycoprotein (P-gp) Using KB/Multidrug-Resistant (MDR) Cells and Rat Everted Gut Sacs Journal of Agricultural and Food Chemistry (2022) doi |
| Recent Advances on Chiral Mobile Phase Additives: A Critical Review Journal of Analysis and Testing (2022) doi |
| A Strategy for Screening the Lipid-Lowering Components in Alismatis Rhizoma Decoction Based on Spectrum-Effect Analysis Journal of Analytical Methods in Chemistry 2022 (2022) 2363242 doi |
| Intermolecular Interactions of Saxagliptin and Vildagliptin with Human Serum Albumin Journal of Applied Spectroscopy 88 (6) (2022) 1266-1275 doi |
| Unusual β1-4-galactosidase activity of an α1-6-mannosidase from Xanthomonas manihotis in the processing of branched hybrid and complex glycans Journal of Biological Chemistry (2022) 102313 doi |
| Mechanistic insights on novel small molecule allosteric activators of cGMP-dependent protein kinase PKG1α Journal of Biological Chemistry (2022) 102284 doi |
| Single mutations toggle the substrate selectivity of multifunctional Camptotheca secologanic acid synthases (CYP72As) Journal of Biological Chemistry (2022) 102237 doi |
| Structure-guided mutagenesis of a mucin-selective metalloprotease from Akkermansia muciniphila alters substrate preferences Journal of Biological Chemistry (2022) 101917 doi |
| A combined in vitro–in silico approach for the discovery of novel endogenous enzymatic and ctDNA sequence of bioactive molecules from aerial and root parts of Centaurea sulphurea as antioxidant’s agents Journal of Biomolecular Structure and Dynamics (2022) 1-22 doi |
| Exploring binding stability of hydroxy-3-(4-hydroxyphenyl)-5-(4-nitrophenyl)-5,5a,7,8,9,9a-hexahydrothiazolo[2,3-b] quinazolin-6-one with T790M/L858R EGFR-TKD Journal of Biomolecular Structure and Dynamics (2022) 1-15 doi |
| In silico evaluation of molecular interactions between macrocyclic inhibitors with the HCV NS3 protease. Docking and identification of antiviral pharmacophore site Journal of Biomolecular Structure and Dynamics (2022) 1-14 doi |
| Targeting new N-furfurylated 4-chlorophenyl-1,2,4-triazolepropionamide hybrids as potential 15-lipoxygenase inhibitors supported with in vitro and in silico studies Journal of Biomolecular Structure and Dynamics (2022) 1-17 doi |
| Synthesis, structural characterization, DFT calculations, molecular docking, and molecular dynamics simulations of a novel ferrocene derivative to unravel its potential antitumor activity Journal of Biomolecular Structure and Dynamics (2022) 1-18 doi |
| Unraveling the possible inhibitors for Chorismate synthase to combat tuberculosis using in silico approach Journal of Biomolecular Structure and Dynamics (2022) 1-8 doi |
| Evaluation of implicit solvent models in molecular dynamics simulation of α-Synuclein Journal of Biomolecular Structure and Dynamics (2022) 1-16 doi |
| Structural basis for the selectivity of 3rd generation EGFR inhibitors: a molecular dynamics study Journal of Biomolecular Structure and Dynamics (2022) 1-11 doi |
| Computational studies reveal potential dolichyl-phosphate N-acetylglucosaminephosphotransferase inhibitors amidst existing drugs Journal of Biomolecular Structure and Dynamics (2022) 1-8 doi |
| In silico screening of the effectiveness of natural compounds from algae as SARS-CoV-2 inhibitors: molecular docking, ADMT profile and molecular dynamic studies Journal of Biomolecular Structure and Dynamics (2022) 1-16 doi |
| Modeling, molecular dynamics and docking studies of a full-length Echinococcus granulosus 2DBD nuclear receptor Journal of Biomolecular Structure and Dynamics (2022) 1-10 doi |
| Comparative in-vitro anti-inflammatory, anticholinesterase and antidiabetic evaluation: computational and kinetic assessment of succinimides cyano-acetate derivatives Journal of Biomolecular Structure and Dynamics (2022) 1-14 doi |
| A disease-associated missense mutation in CYP4F3 affects the metabolism of leukotriene B4 via disruption of electron transfer Journal of Cachexia, Sarcopenia and Muscle n/a (n/a) (2022) doi |
| Polymyxin B Reduces Brain Injury in Ischemic Stroke Rat Through a Mechanism Involving Targeting ESCRT-III Machinery and RIPK1/RIPK3/MLKL Pathway Journal of Cardiovascular Translational Research (2022) doi |
| Combining classical molecular docking with self-consistent charge density-functional tight-binding computations for the efficient and quality prediction of ligand binding structure Journal of Chemical Research 46 (3) (2022) 17475198221101999 doi |
| Facile induction and stabilization of intramolecular antiparallel G-quadruplex of d(TTAGGG)n on interaction with triazine-2-imidazole ethyl amine compound and its Cu(II), Zn(II) complexes under no-salt conditions Journal of Chemical Sciences 134 (1) (2022) 12 doi |
| N-(5-acetyl-4-methylthiazol-2-yl)arylamide derivatives as multi-target-directed ligands: design, synthesis, biochemical evaluation and computational analysis Journal of Chemical Sciences 134 (1) (2022) 7 doi |
| Cosolvent Simulations with Fragment-Bound Proteins Identify Hot Spots to Direct Lead Growth Journal of Chemical Theory and Computation (2022) doi |
| In Silico Elucidation of Potent Inhibitors from Natural Products for Nonstructural Proteins of Dengue Virus Journal of Chemistry 2022 (2022) 5398239 doi |
| Anti-Inflammatory Potentials of β-Ketoester Derivatives of N-Ary Succinimides: In Vitro, In Vivo, and Molecular Docking Studies Journal of Chemistry 2022 (2022) 8040322 doi |
| In Silico Study of Alkaloids: Neferine and Berbamine Potentially Inhibit the SARS-CoV-2 RNA-Dependent RNA Polymerase Journal of Chemistry 2022 (2022) 7548802 doi |
| Micellar Thin Layer Chromatography and Computer-Aided Analysis of Empagliflozin, Linagliptin and Metformin HCl Ternary Mixture Journal of Chromatographic Science (2022) bmac008 doi |
| Formation of Transient Highly-Charged mAb Clusters Strengthens Interactions with Host Cell Proteins and Results in Poor Clearance of Host Cell Proteins by Protein A Chromatography Journal of Chromatography A (2022) 463385 doi |
| Spherical nanoparticles can be used as non-penetrating tracers to determine the extra-particle void volume in packed-bed chromatography columns Journal of Chromatography A 1675 (2022) 463174 doi |
| Tandem high resolution mass spectrometry based phytochemical composition of Sauromatum guttatum tubers and its enzyme inhibitory potential with molecular docking Journal of Chromatography A (2022) 463055 doi |
| Iodide ions enhancing sulfamerazine degradation by horseradish peroxidase/H2O2: Degradation products, degradation mechanism and toxicity assessment Journal of Cleaner Production (2022) 130489 doi |
| Molecular docking and molecular dynamics approach to identify potential compounds in Huperzia squarrosa for treating Alzheimer’s disease Journal of Complementary and Integrative Medicine (2022) doi |
| Protein–ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy Journal of Computational Chemistry 43 (20) (2022) 1362-1371 doi |
| Physicochemical, in vitro therapeutic activity, DNA-binding, and in silico molecular docking studies of samarium(III) complexes bearing N,O-chelated Schiff base ligands Journal of Coordination Chemistry (2022) 1-25 doi |
| Co(II), Ni(II), and Cu(II) complexes derived from 1,2,4-triazine: synthesis, characterization, anticancer activity, DFT, and molecular docking studies with a COVID-19 protein receptor Journal of Coordination Chemistry (2022) 1-21 doi |
| Efficiently remove of diesel oil pollutants in the marine environment by a novel biological-C14H32O3Si-Enteromorpha: preparation, mechanism, and application Journal of Environmental Chemical Engineering (2022) 108281 doi |
| Leveraging the potential of silver nanoparticles-based materials towards sustainable water treatment Journal of Environmental Management 319 (2022) 115675 doi |
| Synthesis, computational study and biological evaluation of 9-acridinyl and 1-coumarinyl-1,2,3-triazole-4-yl derivatives as topoisomerase II inhibitors Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 502-513 doi |
| Design and biological evaluation of substituted 5,7-dihydro-6H-indolo[2,3-c]quinolin-6-one as novel selective Haspin inhibitors Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 1632-1650 doi |
| Design, synthesis and molecular docking of new fused 1H-pyrroles, pyrrolo[3,2-d]pyrimidines and pyrrolo[3,2-e][1, 4]diazepine derivatives as potent EGFR/CDK2 inhibitors Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 1884-1902 doi |
| Design, synthesis, molecular modeling and biological evaluation of novel Benzoxazole-Benzamide conjugates via a 2-Thioacetamido linker as potential anti-proliferative agents, VEGFR-2 inhibitors and apoptotic inducers Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 1587-1599 doi |
| Rational design of biodegradable sulphonamide candidates treating septicaemia by synergistic dual inhibition of COX-2/PGE2 axis and DHPS enzyme Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 1737-1751 doi |
| GC-MS metabolites profiling of anethole-rich oils by different extraction techniques: antioxidant, cytotoxicity and in-silico enzymes inhibitory insights Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 1974-1986 doi |
| Ligand-based design, synthesis, computational insights, and in vitro studies of novel N-(5-Nitrothiazol-2-yl)-carboxamido derivatives as potent inhibitors of SARS-CoV-2 main protease Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 2112-2132 doi |
| GC/MS analysis and potential synergistic effect of mandarin and marjoram oils on Helicobacter pylori Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 1610-1619 doi |
| Ligand-based design and synthesis of N'-Benzylidene-3,4-dimethoxybenzohydrazide derivatives as potential antimicrobial agents; evaluation by in vitro, in vivo, and in silico approaches with SAR studies Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 1098-1119 doi |
| Development of newly synthesised quinazolinone-based CDK2 inhibitors with potent efficacy against melanoma Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 686-700 doi |
| New 1,2,3-triazole linked ciprofloxacin-chalcones induce DNA damage by inhibiting human topoisomerase I& II and tubulin polymerization Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 1346-1363 doi |
| Design, synthesis, and molecular docking studies of novel pomalidomide-based PROTACs as potential anti-cancer agents targeting EGFRWT and EGFRT790M Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 1196-1211 doi |
| From the Wuhan-Hu-1 strain to the XD and XE variants: is targeting the SARS-CoV-2 spike protein still a pharmaceutically relevant option against COVID-19? Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 1704-1714 doi |
| Bat coronaviruses related to SARS-CoV-2: what about their 3CL proteases (MPro)? Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 1077-1082 doi |
| Synthesis, molecular modelling and QSAR study of new N-phenylacetamide-2-oxoindole benzensulfonamide conjugates as carbonic anhydrase inhibitors with antiproliferative activity Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 701-717 doi |
| Design, synthesis and biological evaluation of novel triazoloquinazolinone and imidazoquinazolinone derivatives as allosteric inhibitors of SHP2 phosphatase Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 1495-1513 doi |
| Natural inspired piperine-based ureas and amides as novel antitumor agents towards breast cancer Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 39-50 doi |
| 2-Aminobenzoxazole-appended coumarins as potent and selective inhibitors of tumour-associated carbonic anhydrases Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 168-177 doi |
| Synthesis and biological evaluation of halogenated phenoxychalcones and their corresponding pyrazolines as cytotoxic agents in human breast cancer Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 189-201 doi |
| Protective effect of pteryxin on LPS-induced acute lung injury via modulating MAPK/NF-κB pathway and NLRP3 inflammasome activation Journal of Ethnopharmacology 286 (2022) 114924 doi |
| Antioxidant and anti-aging effects of Warburgia salutaris bark aqueous extract: Evidence from in silico, in vitro and in vivo studies Journal of Ethnopharmacology (2022) 115187 doi |
| Flavonoids derived from Anemarrhenae Rhizoma ameliorate inflammation of benign prostatic hyperplasia via modulating COX/LOX pathways Journal of Ethnopharmacology 284 (2022) 114740 doi |
| Assessment of Ferula hermonis Boiss fertility effects in immature female rats supported by quantification of ferutinin via HPLC and molecular docking Journal of Ethnopharmacology (2022) 115062 doi |
| Screening and verification of CYP3A4 inhibitors from Bushen-Yizhi formula to enhance the bioavailability of osthole in rat plasma Journal of Ethnopharmacology 282 (2022) 114643 doi |
| AHSA1 is a promising therapeutic target for cellular proliferation and proteasome inhibitor resistance in multiple myeloma Journal of Experimental & Clinical Cancer Research 41 (1) (2022) 11 doi |
| Potential SARS-CoV-2 Spike Protein-ACE2 Interface Inhibitors: Repurposing FDA-approved Drugs Journal of Exploratory Research in Pharmacology (2022) doi |
| Geraniol ameliorates the progression of high fat-diet/streptozotocin-induced type 2 diabetes mellitus in rats via regulation of caspase-3, Bcl-2, and Bax expression Journal of Food Biochemistry n/a (n/a) (2022) e14142 doi |
| Myco-Synthesized Molluscicidal and Larvicidal Selenium Nanoparticles: A New Strategy to Control Biomphalaria alexandrina Snails and Larvae of Schistosoma mansoni with an In Silico Study on Induced Oxidative Stress Journal of Fungi 8 (3) (2022) doi |
| A Fungal Defensin Inhibiting Bacterial Cell-Wall Biosynthesis with Non-Hemolysis and Serum Stability Journal of Fungi 8 (2) (2022) doi |
| The hop cones (Humulus lupulus L.): Chemical composition, antioxidant properties and molecular docking simulations Journal of Herbal Medicine 33 (2022) 100566 doi |
| Imidazo[1,2,4]triazolone and Fused Imidazo[1,2,4]triazolone Derivatives: Synthesis, In Vitro Anticancer screening, CDK2 inhibitory activity, and Molecular modelling studies Journal of Heterocyclic Chemistry n/a (n/a) (2022) doi |
| Synthesis and Evaluation of a New Series of Spiro Aryl Dioxolane Compounds: A New Scaffold as Potential PARP-1 Inhibitors Journal of Heterocyclic Chemistry n/a (n/a) (2022) doi |
| Facile synthesis and antimicrobial activity of bis(fused 4H-pyrans) incorporating piperazine as novel hybrid molecules: Michael's addition approach Journal of Heterocyclic Chemistry n/a (n/a) (2022) doi |
| Synthesis, antimicrobial activity and molecular docking studies of new fused pyrimidinethiones Journal of Heterocyclic Chemistry n/a (n/a) (2022) doi |
| Quinolinecarbonitrile: Solvent Free One-Pot Synthesis, In Vitro Studies against Leukemia Cell Lines, Molecular Docking and Potential Mcl-1 Inhibitors Journal of Heterocyclic Chemistry n/a (n/a) (2022) doi |
| Docking Study, Synthesis, and Anti-Inflammatory Potential of Some New Pyridopyrimidine-Derived Compounds Journal of Inflammation Research 15 (2022) 451-463 doi |
| Diorganotin(IV) complexes based on tridentate ONO ligands as potential anticancer agents Journal of Inorganic Biochemistry (2022) 111808 doi |
| Anthracycline derivatives inhibit cardiac CYP2J2 Journal of Inorganic Biochemistry (2022) 111722 doi |
| Synthesis, HSA-Binding and Anticancer Properties of [Cu2($$\mu$$-dppm)2(N^N)2]2+ Journal of Inorganic and Organometallic Polymers and Materials (2022) doi |
| Asn25 Deamidation as an Allosteric Tool to Increase IFNβ-1a Biological Activity Journal of Interferon & Cytokine Research (2022) doi |
| A computational study of metal ions interaction with amyloid-β 1-42 peptide structure in the presence of hyperpyrexia: Implications for alzheimer disease Journal of King Saud University (2022) 102184 doi |
| Design, synthesis, in vitro antiproliferative effect and in situ molecular docking studies of a series of new benzoquinoline derivatives Journal of King Saud University (2022) 102003 doi |
| Radioiodination of balsalazide, bioevaluation and characterization as a highly selective radiotracer for imaging of ulcerative colitis in mice Journal of Labelled Compounds and Radiopharmaceuticals n/a (n/a) (2022) doi |
| An anti-ANGPTL3/8 antibody decreases circulating triglycerides by binding to a LPL-inhibitory leucine zipper-like motif Journal of Lipid Research (2022) 100198 doi |
| Investigation of chemical space networks using graph measures and random matrix theory Journal of Mathematical Chemistry (2022) doi |
| A novel homozygous missense variant p.D339N in the PKLR gene correlates with pyruvate kinase deficiency in a Pakistani family: a case report Journal of Medical Case Reports 16 (1) (2022) 66 doi |
| Discovery and pharmacodynamic evaluation of the novel butene lactone derivative M355 against influenza A virus in vitro and in vivo Journal of Medical Virology n/a (n/a) (2022) doi |
| Validation of an allosteric binding site of Src kinase identified by unbiased ligand binding simulations Journal of Molecular Biology (2022) 167628 doi |
| Structure-function studies of two yeast homing endonucleases that evolved to cleave identical targets with dissimilar rates and specificities Journal of Molecular Biology (2022) 167550 doi |
| Binding behavior of ibuprofen-based ionic liquids with bovine serum albumin: Thermodynamic and molecular modeling studies Journal of Molecular Liquids 360 (2022) 119367 doi |
| Molecular insights into the binding model and response mechanisms of triclosan with lysozyme Journal of Molecular Liquids 357 (2022) 119080 doi |
| Inhibition of PDK3 by artemisinin, a repurposed antimalarial drug in cancer therapy Journal of Molecular Liquids 355 (2022) 118928 doi |
| Synthesis, characterization, antibacterial activities, molecular docking, and computational investigation of novel imine-linked covalent organic framework Journal of Molecular Liquids (2022) 119191 doi |
| 4-Phenylbutyric acid based homo- heteroleptic Zn(II) carboxylates: synthesis, structural elucidation, DNA interaction through spectroscopic and computational methods as well as ALP inhibition study Journal of Molecular Liquids (2022) 119031 doi |
| Cellular and molecular responses of earthworm coelomocytes and antioxidant enzymes to naphthalene and a major metabolite (1-naphthol) Journal of Molecular Liquids (2022) 118563 doi |
| Synthesis, spectroscopic characterizations, biological activity, DNA-binding investigation combined with DFT studies of new proton-transfer complexes of 2,4-diaminopyrimidine with 2,6-dichloro-4-nitrophenol and 3,5-dinitrosalicylic acid Journal of Molecular Liquids (2022) 118508 doi |
| Study of protease-mediated processes initiating viral infection and cell–cell viral spreading of SARS-CoV-2 Journal of Molecular Modeling 28 (8) (2022) 224 doi |
| Combined in Silico Prediction Methods, Molecular Dynamic Simulation, and Molecular Docking of FOXG1 Missense Mutations: Effect on FoxG1 Structure and Its Interactions with DNA and Bmi-1 Protein Journal of Molecular Neuroscience (2022) doi |
| Ferroptosis Inhibitory Aromatic Abietane Diterpenoids from Ajuga decumbens and Structural Revision of Two 3,4-Epoxy Group-Containing Abietanes Journal of Natural Products (2022) doi |
| Zelkovamycins F and G, Cyclopeptides with Cα-Methyl-threonine Residues, from an Endophytic Kitasatospora sp Journal of Natural Products (2022) doi |
| Diverse Sesquiterpenoids and Polyacetylenes from Atractylodes lancea and Their Anti-Osteoclastogenesis Activity Journal of Natural Products (2022) doi |
| Neopestolides A–D, Diphenyl Ether Derivatives from the Plant Endophytic Fungus Neopestalotiopsis sp Journal of Natural Products (2022) doi |
| Trimethoxy trityl groups as a potent substituent for anti-cancer cytidine analog prodrugs Journal of Pharmaceutical Sciences (2022) doi |
| Deciphering the high viscosity of a therapeutic monoclonal antibody in high concentration formulations by microdialysis-hydrogen/deuterium exchange mass spectrometry Journal of Pharmaceutical Sciences (2022) doi |
| Characterization of molecular interactions between cannabidiol and human plasma proteins (serum albumin and γ-globulin) by surface plasmon resonance, microcalorimetry, and molecular docking Journal of Pharmaceutical and Biomedical Analysis 214 (2022) 114750 doi |
| Accurate in silico simulation of the rabbit Purkinje fiber electrophysiological assay to facilitate early pharmaceutical cardiosafety assessment: Dream or reality? Journal of Pharmacological and Toxicological Methods (2022) 107172 doi |
| Proteomic characterization of the fibroin-based silk fibers produced by weaver ant Camponotus textor Journal of Proteomics (2022) 104579 doi |
| The curative activity of some arylidene dihydropyrimidine hydrazone against Tobacco mosaic virus infestation Journal of Saudi Chemical Society (2022) 101504 doi |
| The curative activity of some arylidene dihydropyrimidine hydrazone against Tobacco mosaic virus infestation Journal of Saudi Chemical Society (2022) 101504 doi |
| Design, synthesis and docking studies of new hydrazinyl-thiazole derivatives as anticancer and antimicrobial agents Journal of Saudi Chemical Society (2022) 101488 doi |
| Design, synthesis, in vitro and in silico studies of naproxen derivatives as dual lipoxygenase and α-glucosidase inhibitors Journal of Saudi Chemical Society (2022) 101468 doi |
| Antidiabetic and antioxidant potentials of Abelmoschus esculentus: In vitro combined with molecular docking approach Journal of Saudi Chemical Society (2022) 101418 doi |
| Establishment of a monoclonal antibody against human NTCP that blocks HBV infection Journal of Virology (2022) JVI.01686-21 doi |
| Establishment of a Monoclonal Antibody against Human NTCP That Blocks Hepatitis B Virus Infection Journal of Virology 96 (5) (2022) e0168621-e0168621 doi |
| Role of Molecular Interactions in Supramolecular Polypeptide–Polyphenol Networks for Engineering Functional Materials Journal of the American Chemical Society (2022) doi |
| Highly Potent, Selective, Biostable, and Cell-Permeable Cyclic d-Peptide for Dual-Targeting Therapy of Lung Cancer Journal of the American Chemical Society 144 (16) (2022) 7117-7128 doi |
| Synthesis, characterization, and in vitro antibacterial activity of some new pyridinone and pyrazole derivatives with some in silico ADME and molecular modeling study Journal of the Iranian Chemical Society (2022) doi |
| Nickel (II), copper (II), and vanadyl (II) complexes with tridentate nicotinoyl hydrazone derivative functionalized as effective catalysts for epoxidation processes and as biological reagents Journal of the Taiwan Institute of Chemical Engineers (2022) 104192 doi |
| Interaction between active compounds from Rosa roxburghii Tratt and β-glucosidase: Characterization of complexes and binding mechanism LWT (2022) 113707 doi |
| Identification of a Plausible Inhibitor of SARS-Cov 2 Protease (6LU7) and the Spike Envelope Glycoprotein (6MOJ) from Active Compounds of Nigella sativa: An Insilico Approach Letters in Applied NanoBioScience 11 (2022) 3934-3943 doi |
| Antioxidant, Antimicrobial, and Molecular Docking Studies of Novel Chalcones and Schiff Bases Bearing 1, 4-naphthoquinone Moiety Letters in Drug Design & Discovery 19 (7) (2022) 654-673 doi |
| 5-Methoxy-1-methyl-2-{[4-(2-hydroxyphenyl)piperazin-1-yl]methyl}-1Hindole (KAD22) with Antioxidant Activity Letters in Organic Chemistry 19 (4) (2022) 263-275 doi |
| Screening of Bioactive Compounds from Endophytic Marine-Derived Fungi in Saudi Arabia: Antimicrobial and Anticancer Potential Life 12 (8) (2022) doi |
| Inhibition of Radix Scutellariae flavones on carboxylesterase mediated activations of prodrugs Life Sciences (2022) 120743 doi |
| A novel role of Nano selenium and sildenafil on streptozotocin-induced diabetic nephropathy in rats by modulation of inflammatory, oxidative, and apoptotic pathways Life Sciences (2022) 120691 doi |
| Parthenolide reverses the epithelial to mesenchymal transition process in breast cancer by targeting TGFbeta1: In vitro and in silico studies Life Sciences (2022) 120610 doi |
| Pirfenidone and vitamin D mitigate renal fibrosis induced by doxorubicin in mice with Ehrlich solid tumor Life Sciences 288 (2022) 120185 doi |
| Multi-Spectroscopic, thermodynamic and molecular docking studies to investigate the interaction of eplerenone with human serum albumin Luminescence n/a (n/a) (2022) doi |
| Investigation on the interaction between myricetin and dihydromyricetin with trypsin, α-chymotrypsin, lysozyme by spectroscopy and molecular docking methods Luminescence n/a (n/a) (2022) doi |
| Influence of the Structural Features of Carrageenans from Red Algae of the Far Eastern Seas on Their Antiviral Properties Marine Drugs 20 (1) (2022) doi |
| A Series of New Pyrrole Alkaloids with ALR2 Inhibitory Activities from the Sponge Stylissa massa Marine Drugs 20 (7) (2022) doi |
| Design, Synthesis and Evaluation of Novel Phorbazole C Derivatives as MNK Inhibitors through Virtual High-Throughput Screening Marine Drugs 20 (7) (2022) doi |
| Development of new donepezil analogs: synthesis, biological screening and in silico study rational Medicinal Chemistry Research (2022) doi |
| Design, synthesis, and structure–activity relationships of 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid derivatives as inhibitors of the programmed cell death-1 (PD-1)/programmed cell death-ligand 1 (PD-L1) immune checkpoint pathway Medicinal Chemistry Research (2022) doi |
| Synthesis, antibacterial evaluation and in silico study of DOTA-fluoroquinolone derivatives Medicinal Chemistry Research (2022) doi |
| A Literature Review of Modelling and Experimental Studies of Water Treatment by Adsorption Processes on Nanomaterials Membranes 12 (4) (2022) doi |
| Antidepressant activity of phytochemicals of Mangifera indica seeds assisted by integrated computational analysis Metabolic Brain Disease (2022) doi |
| Secondary Metabolites of Actinomycetales as Potent Quorum Sensing Inhibitors Targeting Gram-Positive Pathogens: In Vitro and In Silico Study Metabolites 12 (3) (2022) doi |
| Allantodapsone is a Pan-Inhibitor of Staphylococcus aureus Adhesion to Fibrinogen, Loricrin, and Cytokeratin 10 Microbiology Spectrum (0) (2022) e01175-21 doi |
| Novel Feather Degrading Keratinases from Bacillus cereus Group: Biochemical, Genetic and Bioinformatics Analysis Microorganisms 10 (1) (2022) doi |
| Duplication of Horizontally Acquired GH5_2 Enzymes Played a Central Role in the Evolution of Longhorned Beetles Molecular Biology and Evolution 39 (6) (2022) msac128 doi |
| YM155 induces DNA damage and cell death in anaplastic thyroid cancer cells by inhibiting DNA topoisomerase IIα at the ATP binding site Molecular Cancer Therapeutics (2022) molcanther.0619.2021 doi |
| Lactylation-driven METTL3-mediated RNA m6A modification promotes immunosuppression of tumor-infiltrating myeloid cells Molecular Cell (2022) doi |
| Synthesis, crystal structure, and DFT study of 1-cyclopropyl-3-(3-((1-(2-methoxyphenyl)-5-oxo-[1, 2, 4]triazolo[4,3-a]quinazolin-4(5H)-yl)methyl)phenylurea Molecular Crystals and Liquid Crystals (2022) 1-19 doi |
| Synthesis, elucidation, DFT computations, Hirshfeld surface analysis and docking study of 6-chloro-3-[(4-fluoro-phenoxy)methyl][1, 2, 4]triazolo[4,3-b]pyridazine against fungi pathogen Molecular Crystals and Liquid Crystals (2022) 1-15 doi |
| Mono- and di-acylated imidazolidine-2-thione derivatives: synthesis, cytotoxicity evaluation and computational studies Molecular Diversity (2022) doi |
| Mining therapeutic targets from the antibiotic-resistant Campylobacter coli and virtual screening of natural product inhibitors against its riboflavin synthase Molecular Diversity (2022) doi |
| Syntheses, in vitro, and in silico studies of rhodanine-based schiff bases as potential α-amylase inhibitors and radicals (DPPH and ABTS) scavengers Molecular Diversity (2022) doi |
| Hydroxytriazenes incorporating sulphonamide derivatives: evaluation of antidiabetic, antioxidant, anti-inflammatory activities, and computational study Molecular Diversity (2022) doi |
| Azomethine-clubbed thiazoles as human tissue non-specific alkaline phosphatase (h-TNAP) and intestinal alkaline phosphatase (h-IAP) Inhibitors: kinetics and molecular docking studies Molecular Diversity (2022) doi |
| Discovery of small molecular inhibitors for interleukin-33/ST2 protein–protein interaction: a virtual screening, molecular dynamics simulations and binding free energy calculations Molecular Diversity (2022) doi |
| Construction of a prediction model for drug removal rate in hemodialysis based on chemical structures Molecular Diversity (2022) doi |
| Critical Assessment of State-of-the-Art Ligand-Based Virtual Screening Methods Molecular Informatics n/a (n/a) (2022) doi |
| Discovery of Potent and Isoform-Selective Histone Deacetylase Inhibitors Using Structure-Based Virtual Screening and Biological Evaluation Molecular Informatics n/a (n/a) (2022) doi |
| Hydroxychloroquine induces apoptosis of myeloid-derived suppressor cells via up-regulation of CD81 contributing to alleviate lupus symptoms Molecular Medicine 28 (1) (2022) 65 doi |
| Cinnamaldehyde Regulates the Generation of γ-aminobutyric Acid to Exert Sedation via Irreversible Inhibition of ENO1 in the Cerebellar Granular Layer Molecular Nutrition & Food Research n/a (n/a) (2022) 2100963 doi |
| Predicting Bile and Lipid Interaction for Drug Substances Molecular Pharmaceutics (2022) doi |
| Design of a Stable Coamorphous System Using Lactose as an Antiplasticizing Agent for Diphenhydramine Hydrochloride with a Low Glass Transition Temperature Molecular Pharmaceutics (2022) doi |
| Antibodies with Weakly Basic Isoelectric Points Minimize Trade-offs between Formulation and Physiological Colloidal Properties Molecular Pharmaceutics (2022) doi |
| Dipolar Interactions and Protein Hydration in Highly Concentrated Antibody Formulations Molecular Pharmaceutics (2022) doi |
| A multifunctional cholesterol-free liposomal platform based on protopanaxadiol for alopecia therapy Nano Research (2022) doi |
| Preventive effects of a standardized flavonoid extract of safflower in rotenone-induced Parkinson's disease rat model Neuropharmacology 217 (2022) 109209 doi |
| Homology modeling, virtual screening, molecular docking, molecular dynamic (MD) simulation, and ADMET approaches for identification of natural anti-Parkinson agents targeting MAO-B protein Neuroscience Letters (2022) 136803 doi |
| Hemiplegic migraine type 2 with new mutation of the ATP1A2 gene in Japanese cases Neuroscience Research (2022) doi |
| Rationale Design, Synthesis, Cytotoxicity Evaluation, and In silico Mechanistic Studies of Novel 1,2,3-Triazoles with Potential Anticancer Activity New Journal of Chemistry (2022) doi |
| Newly Synthesized Series of Oxoindole-Oxadiazole Conjugates as Potential Anti-SARS-CoV-2 Agents: In Silico and In Vitro Studies New Journal of Chemistry (2022) doi |
| Homology modeling, virtual screening and MD simulations for identification of NUAK1 and ULK1 potential dual inhibitors New Journal of Chemistry (2022) doi |
| Urease inhibitory kinetics, molecular docking, SAR and ADME studies of imine analogues New Journal of Chemistry (2022) doi |
| Cotranscriptional RNA strand exchange underlies the gene regulation mechanism in a purine-sensing transcriptional riboswitch Nucleic Acids Research (2022) gkac102 doi |
| Purine analogues as potential CDK9 inhibitors: New pyrazolopyrimidines as anti-avian influenza virus Nucleosides, Nucleotides & Nucleic Acids (2022) 1-28 doi |
| Design and Development of Novel Nutraceuticals: Current Trends and Methodologies Nutraceuticals 2 (2) (2022) doi |
| An In Silico and an In Vitro Inhibition Analysis of Glycogen Phosphorylase by Flavonoids, Styrylchromones, and Pyrazoles Nutrients 14 (2) (2022) doi |
| LINC01021 maintains tumorigenicity by enhancing N6-methyladenosine reader IMP2 dependent stabilization of MSX1 and JARID2: implication in colorectal cancer Oncogene (2022) doi |
| Band gap tuning by Gd and Fe doping of LaNiO3 to boost solar light harvesting for photocatalytic application: A mechanistic approach Optical Materials 124 (2022) 111962 doi |
| HDAC4 Inhibitors as Antivascular Senescence Therapeutics Oxidative Medicine and Cellular Longevity 2022 (2022) 3087916 doi |
| Open Search-Based Proteomics Reveals Widespread Tryptophan Modifications Associated with Hypoxia in Lung Cancer Oxidative Medicine and Cellular Longevity 2022 (2022) 2590198 doi |
| Antioxidant Molecules Isolated from Edible Prostrate Knotweed: Rational Derivatization to Produce More Potent Molecules Oxidative Medicine and Cellular Longevity 2022 (2022) 3127480 doi |
| Chemical Distance Measurement and System Pharmacology Approach Uncover the Novel Protective Effects of Biotransformed Ginsenoside C-Mc against UVB-Irradiated Photoaging Oxidative Medicine and Cellular Longevity 2022 (2022) 4691576 doi |
| Antioxidant and Cytotoxic Activity of a New Ferruginan A from Olea ferruginea: In Vitro and In Silico Studies Oxidative Medicine and Cellular Longevity 2022 (2022) 8519250 doi |
| Machine learning-driven identification of drugs inhibiting cytochrome P450 2C9 PLOS Computational Biology 18 (1) (2022) e1009820 doi |
| Insight into Genetic Characteristics of Identified SARS-CoV-2 Variants in Egypt from March 2020 to May 2021 Pathogens 11 (8) (2022) doi |
| Cholecalciferol complexation with hydroxypropyl-β-cyclodextrin (HPBCD) and its molecular dynamics simulation Pharmaceutical Development and Technology (2022) 1-10 doi |
| α-Glucosidase and Bacterial β-Glucuronidase Inhibitors from the Stems of Schisandra sphaerandra Staph Pharmaceuticals 15 (3) (2022) doi |
| Substrate-Based Design of Cytosolic Nucleotidase IIIB Inhibitors and Structural Insights into Inhibition Mechanism Pharmaceuticals 15 (5) (2022) doi |
| Synthesis of Functionalized N-(4-Bromophenyl)furan-2-carboxamides via Suzuki-Miyaura Cross-Coupling: Anti-Bacterial Activities against Clinically Isolated Drug Resistant A. baumannii, K. pneumoniae, E. cloacae and MRSA and Its Validation via a Computational Approach Pharmaceuticals 15 (7) (2022) doi |
| Sodium or Not Sodium: Should Its Presence Affect the Accuracy of Pose Prediction in Docking GPCR Antagonists? Pharmaceuticals 15 (3) (2022) doi |
| Development and Validation of [3H]OF-NB1 for Preclinical Assessment of GluN1/2B Candidate Drugs Pharmaceuticals 15 (8) (2022) doi |
| In Silico Prediction of Plasmodium falciparum Cytoadherence Inhibitors That Disrupt Interaction between gC1qR-DBLβ12 Complex Pharmaceuticals 15 (6) (2022) doi |
| Structure–Activity Relationship of N-Phenylthieno[2,3-b]pyridine-2-carboxamide Derivatives Designed as Forkhead Box M1 Inhibitors: The Effect of Electron-Withdrawing and Donating Substituents on the Phenyl Ring Pharmaceuticals 15 (3) (2022) doi |
| Synthesis, In Vitro, In Vivo and In Silico Antidiabetic Bioassays of 4-Nitro(thio)phenoxyisobutyric Acids Acting as Unexpected PPARγ Modulators: An In Combo Study Pharmaceuticals 15 (1) (2022) doi |
| A Selective Inhibitor of Cardiac Troponin I Phosphorylation by Delta Protein Kinase C (δPKC) as a Treatment for Ischemia-Reperfusion Injury Pharmaceuticals 15 (3) (2022) doi |
| Design and Synthesis of New Pyrimidine-Quinolone Hybrids as Novel hLDHA Inhibitors Pharmaceuticals 15 (7) (2022) doi |
| QSAR, ADMET In Silico Pharmacokinetics, Molecular Docking and Molecular Dynamics Studies of Novel Bicyclo (Aryl Methyl) Benzamides as Potent GlyT1 Inhibitors for the Treatment of Schizophrenia Pharmaceuticals 15 (6) (2022) doi |
| Design, Synthesis and Molecular Docking of Novel Acetophenone-1,2,3-Triazoles Containing Compounds as Potent Enoyl-Acyl Carrier Protein Reductase (InhA) Inhibitors Pharmaceuticals 15 (7) (2022) doi |
| Understanding the Anti-Diarrhoeal Properties of Incomptines A and B: Antibacterial Activity against Vibrio cholerae and Its Enterotoxin Inhibition Pharmaceuticals 15 (2) (2022) doi |
| Preclinical Efficacy and Toxicity Analysis of the Pan-Histone Deacetylase Inhibitor Gossypol for the Therapy of Colorectal Cancer or Hepatocellular Carcinoma Pharmaceuticals 15 (4) (2022) doi |
| Identification of Potential RBPJ-Specific Inhibitors for Blocking Notch Signaling in Breast Cancer Using a Drug Repurposing Strategy Pharmaceuticals 15 (5) (2022) doi |
| Dual PI3K/Akt Inhibitors Bearing Coumarin-Thiazolidine Pharmacophores as Potential Apoptosis Inducers in MCF-7 Cells Pharmaceuticals 15 (4) (2022) doi |
| Uracil as a Zn-Binding Bioisostere of the Allergic Benzenesulfonamide in the Design of Quinoline–Uracil Hybrids as Anticancer Carbonic Anhydrase Inhibitors Pharmaceuticals 15 (5) (2022) doi |
| Magnolol and Luteolin Inhibition of α-Glucosidase Activity: Kinetics and Type of Interaction Detected by In Vitro and In Silico Studies Pharmaceuticals 15 (2) (2022) doi |
| 4-Heteroaryl Substituted Amino-3,5-Dicyanopyridines as New Adenosine Receptor Ligands: Novel Insights on Structure-Activity Relationships and Perspectives Pharmaceuticals 15 (4) (2022) doi |
| Design, Synthesis, In Vitro Biological Activity Evaluation and Stabilized Nanostructured Lipid Carrier Formulation of Newly Synthesized Schiff Bases-Based TMP Moieties Pharmaceuticals 15 (6) (2022) doi |
| Re-Exploring the Ability of Common Docking Programs to Correctly Reproduce the Binding Modes of Non-Covalent Inhibitors of SARS-CoV-2 Protease Mpro Pharmaceuticals 15 (2) (2022) doi |
| Identification of Cyclic Sulfonamides with an N-Arylacetamide Group as α-Glucosidase and α-Amylase Inhibitors: Biological Evaluation and Molecular Modeling Pharmaceuticals 15 (1) (2022) doi |
| Discovery of Azaindolin-2-One as a Dual Inhibitor of GSK3β and Tau Aggregation with Potential Neuroprotective Activity Pharmaceuticals 15 (4) (2022) doi |
| In Vitro, In Vivo and In Silico Characterization of a Novel Kappa-Opioid Receptor Antagonist Pharmaceuticals 15 (6) (2022) doi |
| Promising Antibacterial and Antifungal Agents Based on Thiolated Vitamin K3 Analogs: Synthesis, Bioevaluation, Molecular Docking Pharmaceuticals 15 (5) (2022) doi |
| New Genetic Bomb Trigger: Design, Synthesis, Molecular Dynamics Simulation, and Biological Evaluation of Novel BIBR1532-Related Analogs Targeting Telomerase against Non-Small Cell Lung Cancer Pharmaceuticals 15 (4) (2022) doi |
| New Amino Naphthoquinone Derivatives as Anti-Trypanosoma cruzi Agents Targeting Trypanothione Reductase Pharmaceutics 14 (6) (2022) doi |
| Acetylsalicylic Acid Suppresses Alcoholism-Induced Cognitive Impairment Associated with Atorvastatin Intake by Targeting Cerebral miRNA155 and NLRP3: In Vivo, and In Silico Study Pharmaceutics 14 (3) (2022) doi |
| A Composite System Based upon Hydroxypropyl Cyclodextrins and Soft Hydrogel Contact Lenses for the Delivery of Therapeutic Doses of Econazole to the Cornea, In Vitro Pharmaceutics 14 (8) (2022) doi |
| Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase Pharmacia 69 (1) (2022) 211-226 doi |
| Synthesis, docking study, and structure activity relationship of novel anti-tumor 1, 2, 4 triazole derivatives incorporating 2-(2, 3- dimethyl aminobenzoic acid) moiety Pharmacia 69 (2) (2022) 415-428 doi |
| Rabphilin-3A as a Novel Target to Reverse α-synuclein-induced Synaptic Loss in Parkinson’s Disease Pharmacological Research (2022) 106375 doi |
| Synthesis of some 5,6-diaryl-1,2,4-triazine derivatives and investigation of their cyclooxygenase (COX) inhibitory activity Phosphorus, Sulfur, and Silicon and the Related Elements (2022) 1-13 doi |
| Δ-Quantum machine-learning for medicinal chemistry Physical Chemistry Chemical Physics 24 (18) (2022) 10775-10783 doi |
| Comparative assessment of QM-based and MM-based models for prediction of protein–ligand binding affinity trends Physical Chemistry Chemical Physics (2022) doi |
| Recent development of imidazole derivatives as potential anticancer agents Physical Sciences Reviews (2022) doi |
| An overview of in silico methods used in the design of VEGFR-2 inhibitors as anticancer agents Physical Sciences Reviews (2022) doi |
| Iboga-type alkaloids with Indolizidino[8,7-b]Indole scaffold and bisindole alkaloids from Tabernaemontana bufalina Lour Phytochemistry 196 (2022) 113089 doi |
| Characterization of undescribed melanoma inhibitors from Euphorbia mauritanica L. cultivated in Egypt targeting BRAFV600E and MEK 1 kinases via in-silico study and ADME prediction Phytochemistry (2022) 113154 doi |
| Anti-inflammatory and cytotoxic specialised metabolites from the leaves of Glandularia × hybrida Phytochemistry 195 (2022) 113054 doi |
| Bioactive constituents from the leaves of Metapanax delavayi with anti-benign prostatic hyperplasia activities Phytochemistry 193 (2022) 112979 doi |
| Natural mimetic 4-benzyloxychalcones as potent pancreatic lipase inhibitors: Virtual screening, synthesis and biological evaluation Phytochemistry Letters 51 (2022) 28-33 doi |
| Ursolic acid inhibits the cholesterol biosynthesis and alleviates high fat diet-induced hypercholesterolemia via irreversible inhibition of HMGCS1 in vivo Phytomedicine 103 (2022) 154233 doi |
| A review on computational approaches that support the researches on Traditional Chinese Medicines (TCM) against COVID-19 Phytomedicine (2022) 154324 doi |
| Synergistic antitumor effects of compound-composed optimal formula from Aidi injection on hepatocellular carcinoma and colorectal cancer Phytomedicine (2022) 154231 doi |
| Saucerneol attenuates nasopharyngeal carcinoma cells proliferation and metastasis through selectively targeting Grp94 Phytomedicine (2022) 154133 doi |
| Agrimonolide inhibits cancer progression and induces ferroptosis and apoptosis by targeting SCD1 in ovarian cancer cells Phytomedicine (2022) 154102 doi |
| Tanshinone I inhibits metastasis of cervical cancer cells by inducing BNIP3/NIX-mediated mitophagy and reprogramming mitochondrial metabolism Phytomedicine (2022) 153958 doi |
| Bryodulcosigenin attenuates bleomycin-induced pulmonary fibrosis via inhibiting AMPK-mediated mesenchymal epithelial transition and oxidative stress Phytotherapy Research n/a (n/a) (2022) doi |
| Characterization of Possible α-Glucosidase Inhibitors from Trigonella stellata Extract Using LC–MS and In Silico Molecular Docking Plants 11 (2) (2022) doi |
| Digalloyl Glycoside: A Potential Inhibitor of Trypanosomal PFK from Euphorbia abyssinica J.F. Gmel Plants 11 (2) (2022) doi |
| A Major Diplotaxis harra-Derived Bioflavonoid Glycoside as a Protective Agent against Chemically Induced Neurotoxicity and Parkinson’s Models; In Silico Target Prediction; and Biphasic HPTLC-Based Quantification Plants 11 (5) (2022) doi |
| Characterization of Promising Cytotoxic Metabolites from Tabebuia guayacan Hemsl.: Computational Prediction and In Vitro Testing Plants 11 (7) (2022) doi |
| Agathis robusta Bark Essential Oil Effectiveness against COVID-19: Chemical Composition, In Silico and In Vitro Approaches Plants 11 (5) (2022) doi |
| Antidiabetic Activity and In Silico Molecular Docking of Polyphenols from Ammannia baccifera L. subsp. Aegyptiaca (Willd.) Koehne Waste: Structure Elucidation of Undescribed Acylated Flavonol Diglucoside Plants 11 (3) (2022) doi |
| Synthesis, Molecular Docking Study, and ADMET Properties of New Antimicrobial Quinazolinone and Fused Quinazoline Derivatives Polycyclic Aromatic Compounds (2022) 1-21 doi |
| Docking Studies on Some Synthesized 5H-Chromeno[4,3-b]Pyridin-5-One Derivatives for Breast Cancer Polycyclic Aromatic Compounds (2022) 1-10 doi |
| Design, Synthesis, and In Silico Molecular Docking Study of Some Novel Thiochromene Derivatives with Antimicrobial Potential Polycyclic Aromatic Compounds (2022) 1-20 doi |
| Design, Synthesis, Antimicrobial Activity, and Molecular Docking of Some New Diclofenac Derivatives Polycyclic Aromatic Compounds (2022) 1-16 doi |
| Supramolecular diorganotin(IV) complexes of N′-(2-hydroxynaphthalen-1-yl)methylene)formohydrazide: Synthesis, spectroscopic characterization, X-ray structure, antibacterial screening, cytotoxicity and docking study Polyhedron (2022) 115678 doi |
| Network Pharmacology and Molecular Docking Based Prediction of Mechanism of Pharmacological Attributes of Glutinol Processes 10 (8) (2022) doi |
| In Silico Analysis of Plant Flavonoids as Potential Inhibitors of Newcastle Disease Virus V Protein Processes 10 (5) (2022) doi |
| Structural Patterns in Class 1 Major Histocompatability Complex-restricted Nonamer Peptide Binding to T-cell Receptors Proteins: Structure, Function, and Bioinformatics n/a (n/a) (2022) doi |
| Computational insights into the formation and nature of the sulfilimine bond in collagen-IV RSC Advances 12 (33) (2022) 21092-21102 doi |
| Predicting hERG channel blockers with directed message passing neural networks RSC Advances 12 (6) (2022) 3423-3430 doi |
| Synthesis and biological evaluation of new derivatives of thieno-thiazole and dihydrothiazolo-thiazole scaffolds integrated with a pyrazoline nucleus as anticancer and multi-targeting kinase inhibitors RSC Advances 12 (1) (2022) 561-577 doi |
| NS3 helicase inhibitory potential of the marine sponge Spongia irregularis RSC Advances 12 (5) (2022) 2992-3002 doi |
| Larvicidal and histopathological efficacy of cinnamic acid analogues: a novel strategy to reduce the dengue vector competence RSC Advances 12 (16) (2022) 9793-9814 doi |
| Phenylalanyl tRNA synthetase (PheRS) substrate mimics: design, synthesis, molecular dynamics and antimicrobial evaluation RSC Advances 12 (4) (2022) 2511-2524 doi |
| Discovery of Cobimetinib as a novel A-FABP inhibitor using machine learning and molecular docking-based virtual screening RSC Advances 12 (21) (2022) 13500-13510 doi |
| Natural-product-inspired design and synthesis of thiolated coenzyme Q analogs as promising agents against Gram-positive bacterial strains: insights into structure–activity relationship, activity profile, mode of action, and molecular docking RSC Advances 12 (32) (2022) 20507-20518 doi |
| Chemical constituents from Carica papaya Linn. leaves as potential cytotoxic, EGFRwt and aromatase (CYP19A) inhibitors; a study supported by molecular docking RSC Advances 12 (15) (2022) 9154-9162 doi |
| Secondary metabolites of Livistona decipiens as potential inhibitors of SARS-CoV-2 RSC Advances 12 (30) (2022) 19505-19511 doi |
| Inhibition of MARK4 by serotonin is an attractive therapeutic approach to combat Alzheimer’s disease and neuroinflammation RSC Medicinal Chemistry (2022) doi |
| Structure-Activity Relationships of Hydrophobic Alkyl Acrylamides as Tissue Transglutaminase Inhibitors RSC Medicinal Chemistry (2022) doi |
| Novel benzimidazole-based pseudo-irreversible butyrylcholinesterase inhibitors with neuroprotective activity in an Alzheimer's disease mouse model RSC Medicinal Chemistry (2022) doi |
| Phthalate Monoesters Act Through Peroxisome Proliferator-Activated Receptors in the Mouse Ovary Reproductive Toxicology (2022) doi |
| Design, synthesis, cytotoxic and enzyme inhibitory activities of 1,3,4-oxadiazole and 1,3,4-thiadiazine hybrids against non-small cell lung cancer Results in Chemistry 4 (2022) 100373 doi |
| Identification of new pyrazolyl piperidine molecules as factor Xa inhibitors: Design, synthesis, in silico, and biological evaluation Results in Chemistry 4 (2022) 100355 doi |
| Identification of new pyrazolyl piperidine molecules as factor Xa inhibitors: Design, synthesis, in silico, and biological evaluation Results in Chemistry 4 (2022) 100355 doi |
| Anti-proliferative and Apoptotic Activity Against an Acute Myeloid Leukemia Cell Line by Constituents from Ficus benghalensis Revista Brasileira de Farmacognosia (2022) doi |
| Design, Synthesis, Characterization, DFT Calculations, Molecular Docking Study, and Antimicrobial Activity of Hydrazones Bearing Pyrimidine and Sugar Moieties Russian Journal of Bioorganic Chemistry (2022) doi |
| Novel Furochromone Derivatives of Potential Anticancer Activity Targeting EGFR Tyrosine Kinase. Synthesis and Molecular Docking Study Russian Journal of Bioorganic Chemistry (2022) doi |
| Di-2,4-dichlorobenzyltin Complexes: Synthesis, Crystal Structure, and Anticancer Activity Russian Journal of General Chemistry 92 (6) (2022) 1076-1084 doi |
| Classification models and SAR analysis on thromboxane A2 synthase inhibitors by machine learning methods SAR and QSAR in Environmental Research 33 (6) (2022) 429-462 doi |
| Study for the binding affinity of thyroid hormone receptors based on machine learning algorithm SAR and QSAR in Environmental Research (2022) 1-20 doi |
| Discovery of potential competitive inhibitors against With-No-Lysine kinase 1 for treating hypertension by virtual screening, inverse pharmacophore-based lead optimization, and molecular dynamics simulations SAR and QSAR in Environmental Research (2022) 1-25 doi |
| Discovery of SARS-CoV-2 main protease covalent inhibitors from a DNA-encoded library selection SLAS Discovery (2022) doi |
| In Silico Approaches to Develop Herbal Acaricides Against R. (Boophilus)Microplus And In Vitro Anti-Tick Activities of Selected Medicinal Plants Saudi Journal of Biological Sciences (2022) 103302 doi |
| Identification of phytochemical inhibitors of SARS-CoV-2 protease 3CLpro from selected medicinal plants as per molecular docking, bond energies and amino acid binding energies Saudi Journal of Biological Sciences (2022) doi |
| Integrated computational approaches to screen gene expression data to determine key genes and therapeutic targets for type-2 diabetes mellitus Saudi Journal of Biological Sciences (2022) doi |
| Virtual screening and molecular dynamics simulation analysis of Forsythoside A as a plant-derived inhibitor of SARS-CoV-2 3CLpro Saudi Pharmaceutical Journal (2022) doi |
| Repurposing pantoprazole and haloperidol as efflux pump inhibitors in azole resistant clinical Candida albicans and non-albicans isolates Saudi Pharmaceutical Journal (2022) doi |
| Identification of phytochemical inhibitors of SARS-CoV-2 protease 3CL(pro) from selected medicinal plants as per molecular docking, bond energies and amino acid binding energies Saudi journal of biological sciences 29 (6) (2022) 103274-103274 doi |
| A chemoenzymatic strategy for site-selective functionalization of native peptides and proteins Science 376 (6599) (2022) 1321-1327 doi |
| The two-domain elevator-type mechanism of zinc-transporting ZIP proteins Science Advances 8 (28) (2022) eabn4331 doi |
| Structure-guided design enables development of a hyperpolarized molecular probe for the detection of aminopeptidase N activity in vivo Science Advances 8 (13) (2022) eabj2667 doi |
| Toxic mechanism on phenanthrene-triggered cell apoptosis, genotoxicity, immunotoxicity and activity changes of immunity protein in Eisenia fetida: Combined analysis at cellular and molecular levels Science of The Total Environment 819 (2022) 153167 doi |
| Identification of the hormetic dose-response and regulatory network of multiple metals co-exposure-related hypertension via integration of metallomics and adverse outcome pathways Science of The Total Environment 817 (2022) 153039 doi |
| Label-free electrochemical detection of genetic damage induced by the interaction of a novel potential aminoanthraquinone-derived antitumor agent with DNA modified electrode Sensors and Actuators B: Chemical 352 (2022) 131036 doi |
| Potential topoisomerases inhibitors from Asergillus terreus using virtual screening South African Journal of Botany 149 (2022) 632-645 doi |
| Fatty acid composition, acute toxicity and anti-inflammatory activity of the n-hexane extract from Ranunculus macrophyllus Desf. roots South African Journal of Botany 148 (2022) 315-325 doi |
| Botanical description, bioactivity guided isolation and in silico mode of action of anti-diabetic constituents of Pterocarpus dalbergioides flowers South African Journal of Botany 147 (2022) 163-175 doi |
| Chemical profiling, antioxidant, enzyme inhibitory and in silico modeling of Rosmarinus officinalis L. and Artemisia herba alba Asso. essential oils from Algeria South African Journal of Botany 147 (2022) 501-510 doi |
| In vitro and in silico inhibition of COX-2 and 5-LOX by beta-carboline alkaloids from the seeds of Peganum harmala L South African Journal of Botany 147 (2022) 926-936 doi |
| Metabolomics of the secondary metabolites of Ammi visnaga L. roots (family Apiaceae) and evaluation of their biological potential South African Journal of Botany (2022) doi |
| Discovering the chemical profile, antimicrobial and antibiofilm potentials of the endophytic fungus Penicillium chrysogenum isolated from Artemisia judaica L. assisted with docking studies South African Journal of Botany (2022) doi |
| Isolation of cytotoxic active compounds from Reichardia tingitana with investigation of apoptosis mechanistic induction: In silico, in vitro, and SAR studies South African Journal of Botany 144 (2022) 115-123 doi |
| Spectrophotometric determination of Zr(IV), Hg(II) and U(VI) in solution with their analytical applications: Structural characterization and molecular docking of the solid complexes Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 279 (2022) 121400 doi |
| Study on the interaction between nimodipine and five proteinases and the effects of naringin and vitamin C on these interactions by spectroscopic and molecular docking methods Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 272 (2022) 120982 doi |
| Computational design for eco-friendly visible spectrophotometric platform used for the assay of the antiviral agent in pharmaceutical dosage form Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 271 (2022) 120897 doi |
| Antiureolytic activity of new water-soluble thiadiazole derivatives: Spectroscopic, DFT, and molecular docking studies Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2022) 120971 doi |
| Design, synthesis, antiproliferative activity, estrogen receptors binding affinity of C-3 pregnenolone-dihydropyrimidine derivatives for the treatment of breast cancer Steroids 185 (2022) 109059 doi |
| Identification of N-(4-acetyl-4,5-dihydro-5-(7,8,9-substituted-tetrazolo[1,5-a]-quinolin-4-yl)-1,3,4-thiadiazol-2-yl) acetamide derivatives as potential caspase-3 inhibitors via detailed computational investigations Structural Chemistry (2022) doi |
| Molecular docking study of biocompatible enzyme interactions for removal of indoxyl sulfate (IS), indole-3-acetic acid (IAA), and p-cresyl sulfate (PCS) protein bound uremic toxins Structural Chemistry (2022) doi |
| In vitro antioxidant activities of five β-carboline alkaloids, molecular docking, and dynamic simulations Structural Chemistry (2022) doi |
| Molecular docking/dynamic simulations, MEP, ADME-TOX-based analysis of xanthone derivatives as CHK1 inhibitors Structural Chemistry (2022) doi |
| The GTP responsiveness of PI5P4Kβ evolved from a compromised trade-off between activity and specificity Structure (2022) doi |
| Impact of Molecular Symmetry/Asymmetry on Insulin-Sensitizing Treatments for Type 2 Diabetes Symmetry 14 (6) (2022) doi |
| A screen printed methodology optimized by molecular dynamics simulation and Lean Six Sigma for the determination of xylometazoline in the presence of benzalkonium chloride in nasal drops Talanta 242 (2022) 123321 doi |
| Contrasting solution-state properties within a family of amyloid-binding molecular tools Tetrahedron (2022) 132817 doi |
| Ochrocephalamines E and F, two new alkaloids from Oxytropis ochrocephala bung Tetrahedron Letters (2022) 153943 doi |
| Grid Inhomogeneous Solvation Theory for Cross-Solvation in Rigid Solvents The Journal of Chemical Physics (2022) doi |
| Molecular and Structural Basis of Receptor Binding and Signaling of a Fish Type I IFN with Three Disulfide Bonds The Journal of Immunology (2022) ji2200202 doi |
| Copper-Catalyzed Oxidative [3 + 2]-Annulation of Quinoxalin-2(1H)-one with Oxime Esters toward Functionalized Pyrazolo[1,5-a]quinoxalin-4(5H)-ones as Opioid Receptor Modulators The Journal of Organic Chemistry (2022) doi |
| Physical Chemistry of a Single tRNA-Modified Nucleoside Regulates Decoding of the Synonymous Lysine Wobble Codon and Affects Type 2 Diabetes The Journal of Physical Chemistry B (2022) doi |
| Machine Learning for Melting Temperature Predictions and Design in Polyhydroxyalkanoate-Based Biopolymers The Journal of Physical Chemistry B (2022) doi |
| Small-molecule profiling for steroid receptor activity using a universal steroid receptor reporter assay The Journal of Steroid Biochemistry and Molecular Biology 217 (2022) 106043 doi |
| Molecular Modeling, Mutational Analysis and Steroid Specificity of the Ligand Binding Pocket of mPRα ( PAQR7): Shared Ligand Binding With AdipoR1 and its Structural Basis The Journal of Steroid Biochemistry and Molecular Biology (2022) 106082 doi |
| Evans blue-modified radiolabeled fibroblast activation protein inhibitor as long-acting cancer therapeutics Theranostics 12 (1) (2022) 422-433 doi |
| Radioiodination of zearalenone and determination of Lactobacillus plantarum effect of on zearalenone organ distribution: In silico study and preclinical evaluation Toxicology Reports (2022) doi |
| The position of the nitro group affects the mutagenicity of nitroarenes Toxicology and Applied Pharmacology (2022) 115974 doi |
| Orthogonal assay for validation of Tox21 PPARγ data and applicability to in silico prediction model Toxicology in Vitro 84 (2022) 105445 doi |
| Sapovaccarin-S1 and -S2, Two Type I RIP Isoforms from the Seeds of Saponaria vaccaria L Toxins 14 (7) (2022) doi |
| Insight into the Molecular Mechanism for the Discrepant Inhibition of Microcystins (MCLR, LA, LF, LW, LY) on Protein Phosphatase 2A Toxins 14 (6) (2022) doi |
| Recent trends in pharmaceutical analysis to foster modern drug discovery by comparative in-silico profiling of drugs and related substances TrAC Trends in Analytical Chemistry (2022) 116747 doi |
| Elimination of Fusarium mycotoxin deoxynivalenol (DON) via microbial and enzymatic strategies: Current status and future perspectives Trends in Food Science & Technology (2022) doi |
| Rapid detection of tyrosinase in shrimp by polyacid-based electrochemical sensors Tungsten (2022) doi |
| Investigation of anti-cholinesterase and anti-amyloidogenic activities of β-lactam antibiotics Turkish Journal of Biochemistry (2022) doi |
| Flavonoids as potential agents for development of multi-target drugs for covid-19 treatment: An in silico study Vietnam Journal of Chemistry 60 (3) (2022) 281-296 doi |
| Upregulation of viral RNA polymerase activity promotes adaptation of SSPE virus to neuronal cells Virology (2022) doi |
| Pharmacophore based virtual screening for natural product database revealed possible inhibitors for SARS-COV-2 main protease Virology 570 (2022) 18-28 doi |
| Unique Mode of Antiviral Action of a Marine Alkaloid against Ebola Virus and SARS-CoV-2 Viruses 14 (4) (2022) doi |
| Hippo(crates): An integrated atlas for natural product exploration through a state‑of‑the art pipeline in chemoinformatics World Acad Sci J 4 (1) (2022) 1 doi |
| Metabolism of the antipsychotic drug olanzapine by CYP3A43 Xenobiotica (2022) 1-29 doi |
| Oxidation of 3´-methoxyflavone, 4´-methoxyflavone, and 3´,4´-dimethoxyflavone and their derivatives having 5,7-dihydroxyl moieties by human cytochromes P450 1B1 and 2A13 Xenobiotica (2022) 1-41 doi |
| In-silico elucidation reveals potential phytochemicals against angiotensin-converting enzyme 2 (ACE-2) receptor to fight coronavirus disease 2019 (COVID-19) Zeitschrift für Naturforschung C (2022) doi |
| Polyoxometalates as Potential Next-Generation Metallodrugs in the melanogenesis inhibitor Zeitschrift für anorganische und allgemeine Chemie n/a (n/a) (2022) doi |
| Development of QSAR models for in silico screening of antibody solubility mAbs 14 (1) (2022) 2062807 doi |
| Physiologically Based Modeling to Predict Monoclonal Antibody Pharmacokinetics in Humans from in vitro Physiochemical Properties mAbs 14 (1) (2022) 2056944 doi |
| An adapted consensus protein design strategy for identifying globally optimal biotherapeutics mAbs 14 (1) (2022) 2073632 doi |
| Beyond bispecificity: Controlled Fab arm exchange for the generation of antibodies with multiple specificities mAbs 14 (1) (2022) 2018960 doi |
| The FDA-Approved Drug Cobicistat Synergizes with Remdesivir To Inhibit SARS-CoV-2 Replication In Vitro and Decreases Viral Titers and Disease Progression in Syrian Hamsters mBio 0 (0) (2022) e03705-21 doi |
| Bacterial Indole as a Multifunctional Regulator of Klebsiella oxytoca Complex Enterotoxicity mBio 0 (0) (2022) e03752-21 doi |
| STAT3 inhibition suppresses adaptive survival of ALK-rearranged lung cancer cells through transcriptional modulation of apoptosis npj Precision Oncology 6 (1) (2022) 11 doi |
| Pharmaceutics Informatics: Bio/Chemoinformatics in Drug Delivery Computer Aided Pharmaceutics and Drug Delivery: An Application Guide for Students and Researchers of Pharmaceutical Sciences Springer Nature Singapore (2022) 705-724 doi |
| Artificial Intelligence, Machine Learning, and Deep Learning in Real-Life Drug Design Cases Artificial Intelligence in Drug Design Springer US (2022) 383-407 doi |
| Artificial Intelligence in Drug Safety and Metabolism Artificial Intelligence in Drug Design Springer US (2022) 483-501 doi |
| Machine Learning for In Silico ADMETIn silico ADMETPrediction Artificial Intelligence in Drug Design Springer US (2022) 447-460 doi |
| NMR Spectroscopy for Studying Peptide Conformations and Cell Permeability Approaching the Next Inflection in Peptide Therapeutics: Attaining Cell Permeability and Oral Bioavailability 1417 American Chemical Society (2022) 155-177 doi |
| 28 Data Science for COVID-19 Academic Press (2022) 547-575 doi |
| Structure-Based Drug Discovery of IRE1 Modulators The Unfolded Protein Response: Methods and Protocols Springer US (2022) 293-315 doi |
| Chapter 17 Bioinformatics Academic Press (2022) 269-289 doi |
| The Revelation and Therapeutic Role of Medicinal Phytochemicals in the Treatment of Cancer: A Brief Review Computational Intelligence in Oncology: Applications in Diagnosis, Prognosis and Therapeutics of Cancers Springer Singapore (2022) 335-347 doi |
| Chapter 14 Pharmacokinetics and Toxicokinetic Considerations 2 Academic Press (2022) 357-383 doi |
| CHAPTER 1 In Silico Approaches for Drug Repurposing for SARS-CoV-2 Infection The Coronavirus Pandemic and the Future: Virology, Epidemiology, Translational Toxicology and Therapeutics, Volume 2 2 The Royal Society of Chemistry (2022) 1-80 doi |
| History and Present Scenario of Computers in Pharmaceutical Research and Development Computer Aided Pharmaceutics and Drug Delivery: An Application Guide for Students and Researchers of Pharmaceutical Sciences Springer Nature Singapore (2022) 1-38 doi |