2022
| 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 |
| Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity Nature Communications 13 (1) (2022) 7850 doi |
| Identifying antibiotics based on structural differences in the conserved allostery from mitochondrial heme-copper oxidases Nature Communications 13 (1) (2022) 7591 doi |
| How Carvedilol activates β2-adrenoceptors Nature Communications 13 (1) (2022) 7109 doi |
| Glycolytic flux control by drugging phosphoglycolate phosphatase Nature Communications 13 (1) (2022) 6845 doi |
| Identification of a binding site on soluble RANKL that can be targeted to inhibit soluble RANK-RANKL interactions and treat osteoporosis Nature Communications 13 (1) (2022) 5338 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 |
| CRISPR-based oligo recombineering prioritizes apicomplexan cysteines for drug discovery Nature Microbiology (2022) 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 |
| Discovery of High-Affinity Small-Molecule Binders of the Epigenetic Reader YEATS4 Journal of Medicinal Chemistry (2022) doi |
| Rational Design of a New RXR Agonist Scaffold Enabling Single-Subtype Preference for RXRα, RXRβ, and RXRγ Journal of Medicinal Chemistry (2022) doi |
| Microtubule-Stabilizing 1,2,4-Triazolo[1,5-a]pyrimidines as Candidate Therapeutics for Neurodegenerative Disease: Matched Molecular Pair Analyses and Computational Studies Reveal New Structure–Activity Insights Journal of Medicinal Chemistry (2022) doi |
| Ligand-Based Design on the Dog-Bone-Shaped BIBR1532 Pharmacophoric Features and Synthesis of Novel Analogues as Promising Telomerase Inhibitors with In Vitro and In Vivo Evaluations Journal of Medicinal Chemistry (2022) doi |
| Structure-Based Discovery of Selective Histone Deacetylase 8 Degraders with Potent Anticancer Activity Journal of Medicinal Chemistry (2022) doi |
| The Identification of Potent, Selective, and Brain Penetrant PI5P4Kγ Inhibitors as In Vivo-Ready Tool Molecules Journal of Medicinal Chemistry (2022) doi |
| Development of Alkylated Hydrazides as Highly Potent and Selective Class I Histone Deacetylase Inhibitors with T cell Modulatory Properties Journal of Medicinal Chemistry (2022) doi |
| Structure-Guided Design of Halofuginone Derivatives as ATP-Aided Inhibitors Against Bacterial Prolyl-tRNA Synthetase Journal of Medicinal Chemistry (2022) doi |
| Discovery of Potent and Selective Inhibitors of Wild-Type and Gatekeeper Mutant Fibroblast Growth Factor Receptor (FGFR) 2/3 Journal of Medicinal Chemistry (2022) doi |
| Targefrin: A Potent Agent Targeting the Ligand Binding Domain of EphA2 Journal of Medicinal Chemistry (2022) doi |
| Potent Uncompetitive Inhibitors of Nicotinamide N-Methyltransferase (NNMT) as In Vivo Chemical Probes Journal of Medicinal Chemistry (2022) doi |
| Discovery of N-β-l-Fucosyl Amides as High-Affinity Ligands for the Pseudomonas aeruginosa Lectin LecB Journal of Medicinal Chemistry (2022) doi |
| Discovery of Highly Potent and Selective Matrix Metalloproteinase-7 Inhibitors by Hybridizing the S1′ Subsite Binder with Short Peptides Journal of Medicinal Chemistry (2022) doi |
| Identification of RP-6685, an Orally Bioavailable Compound that Inhibits the DNA Polymerase Activity of Polθ Journal of Medicinal Chemistry (2022) doi |
| Discovery of Novel Pyrazole-Based KDM5B Inhibitor TK-129 and Its Protective Effects on Myocardial Remodeling and Fibrosis Journal of Medicinal Chemistry (2022) doi |
| Membrane Lipids Are an Integral Part of Transmembrane Allosteric Sites in GPCRs: A Case Study of Cannabinoid CB1 Receptor Bound to a Negative Allosteric Modulator, ORG27569, and Analogs Journal of Medicinal Chemistry (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 |
| Dual inhibitors of ASK1 and PDK1 kinases: Design, synthesis, molecular docking and mechanism studies of N-benzyl pyridine-2-one containing derivatives as anti-fibrotic agents European Journal of Medicinal Chemistry (2022) 115057 doi |
| Discovery of novel 5-methoxybenzothiophene hydrazides as metabolically stable Clk1 inhibitors with high potency and unprecedented Clk1 isoenzyme selectivity European Journal of Medicinal Chemistry (2022) 115019 doi |
| Synthesis and evaluation of small molecule inhibitors of LSD1 for use against MYCN-expressing neuroblastoma European Journal of Medicinal Chemistry 244 (2022) 114818 doi |
| High throughput virtual screening (HTVS) of peptide library: Technological advancement in ligand discovery European Journal of Medicinal Chemistry 243 (2022) 114766 doi |
| Streptogramin A derivatives as mitochondrial translation inhibitors to suppress glioblastoma stem cell growth European Journal of Medicinal Chemistry (2022) 114979 doi |
| Design and synthesis of new adamantyl derivatives as promising antiproliferative agents European Journal of Medicinal Chemistry (2022) 114958 |
| Rational design of novel nucleoside analogues reveals potent antiviral agents for EV71 European Journal of Medicinal Chemistry (2022) 114942 doi |
| Mode of action of p-quinone derivatives with trypanocidal activity studied by experimental and in silico models European Journal of Medicinal Chemistry (2022) 114926 doi |
| Novel rhodanine based inhibitors of aldose reductase of non-acidic nature with p-hydroxybenzylidene functional group European Journal of Medicinal Chemistry (2022) 114922 doi |
| Antiproliferative, antiangiogenic and apoptotic effect of new hybrids of quinazoline-4(3H)-ones and sulfachloropyridazine European Journal of Medicinal Chemistry (2022) 114912 doi |
| Discovery of MDM2-p53 and MDM4-p53 protein-protein interactions small molecule dual inhibitors European Journal of Medicinal Chemistry 241 (2022) 114637 doi |
| New thiazole-based derivatives as EGFR/HER2 and DHFR inhibitors: Synthesis, molecular modeling simulations and anticancer activity European Journal of Medicinal Chemistry 241 (2022) 114661 doi |
| Nature-inspired new isoindole-based Passerini adducts as efficient tumor-selective apoptotic inducers via caspase-3/7 activation European Journal of Medicinal Chemistry (2022) 114865 doi |
| Discovery of 5-(3,4-dihydroxybenzylidene)-1,3-dimethylpyrimidine- 2,4,6(1H,3H,5H)-trione as a novel and effective cardioprotective agent via dual anti-inflammatory and anti-oxidative activities European Journal of Medicinal Chemistry (2022) 114848 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 |
| Design, synthesis, biological evaluation and molecular docking study of novel urea-based benzamide derivatives as potent poly(ADP-ribose) polymerase-1 (PARP-1) inhibitors European Journal of Medicinal Chemistry (2022) 114790 doi |
| Focusing on C-4 position of Hantzsch 1,4-dihydropyridines: Molecular modifications, enantioseparation, and binding mechanism to L- and T-type calcium channels European Journal of Medicinal Chemistry (2022) 114787 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 |
| Monoamine oxidase inhibitors: A concise review with special emphasis on structure activity relationship studies European Journal of Medicinal Chemistry (2022) 114655 doi |
| Discovery of novel non-nucleoside inhibitors with high potency and selectivity for DNA methyltransferase 3A European Journal of Medicinal Chemistry (2022) 114646 doi |
| A multi-target directed ligands strategy for the treatment of Alzheimer's disease: Dimethyl fumarate plus Tranilast modified Dithiocarbate as AChE inhibitor and Nrf2 activator European Journal of Medicinal Chemistry (2022) 114630 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 |
| Hydrazinyl thiazole linked indenoquinoxaline hybrids: Potential leads to treat hyperglycemia and oxidative stress; Multistep synthesis, α-amylase, α-glucosidase inhibitory and antioxidant activities International Journal of Biological Macromolecules 221 (2022) 1294-1312 doi |
| Discovery of specific catalytic activity toward IAA/FA by LaSABATHs based on genome-wide phylogenetic and enzymatic analysis of SABATH gene family from Larix kaempferi International Journal of Biological Macromolecules (2022) |
| Unsterile production of a polyhydroxyalkanoate copolymer by Halomonas cupida J9 International Journal of Biological Macromolecules (2022) doi |
| Identification, molecular docking, and kinetic studies of six novel angiotensin-I-converting enzyme (ACE) inhibitory peptides derived from Kenaf (Hibiscus cannabinus L.) seed International Journal of Biological Macromolecules 220 (2022) 1512-1522 doi |
| Anti-proliferative action, molecular investigation and computational studies of novel fused heterocyclic cellulosic compounds on human cancer cells International Journal of Biological Macromolecules (2022) 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 |
| Preparation, characterization, immobilization, and molecular docking analysis of a novel detergent-stable subtilisin-like serine protease from Streptomyces mutabilis strain TN-X30 International Journal of Biological Macromolecules (2022) 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 |
| Visualizing chemical space networks with RDKit and NetworkX Journal of Cheminformatics 14 (1) (2022) 87 doi |
| VGSC-DB: an online database of voltage-gated sodium channels Journal of Cheminformatics 14 (1) (2022) 75 doi |
| Machine learning to predict metabolic drug interactions related to cytochrome P450 isozymes Journal of Cheminformatics 14 (1) (2022) 23 doi |
| A stable, engineered TL1A ligand co-stimulates T cells via specific binding to DR3 Scientific Reports 12 (1) (2022) 20538 doi |
| Identification of novel interferon responsive protein partners of human leukocyte antigen A (HLA-A) using cross-linking mass spectrometry (CLMS) approach Scientific Reports 12 (1) (2022) 19422 doi |
| Anti-liver fibrosis activity of curcumin/chitosan-coated green silver nanoparticles Scientific Reports 12 (1) (2022) 18403 doi |
| New Schiff base ligand and its novel Cr(III), Mn(II), Co(II), Ni(II), Cu(II), Zn(II) complexes: spectral investigation, biological applications, and semiconducting properties Scientific Reports 12 (1) (2022) 17942 doi |
| Discovery of small molecule inhibitors that effectively disrupt IQGAP1-Cdc42 interaction in breast cancer cells Scientific Reports 12 (1) (2022) 17372 doi |
| Design, synthesis and computational study of new benzofuran hybrids as dual PI3K/VEGFR2 inhibitors targeting cancer Scientific Reports 12 (1) (2022) 17104 doi |
| Reduction of stress responses in honey bees by synthetic ligands targeting an allatostatin receptor Scientific Reports 12 (1) (2022) 16760 doi |
| Synthesis and anticancer activity of new benzensulfonamides incorporating s-triazines as cyclic linkers for inhibition of carbonic anhydrase IX Scientific Reports 12 (1) (2022) 16756 doi |
| Bioprocess development for biosurfactant production by Natrialba sp. M6 with effective direct virucidal and anti-replicative potential against HCV and HSV Scientific Reports 12 (1) (2022) 16577 doi |
| Synthesis, biological evaluation, and molecular modeling studies of new benzoxazole derivatives as PARP-2 inhibitors targeting breast cancer Scientific Reports 12 (1) (2022) 16246 doi |
| Unravelling the role of transient redox partner complexes in P450 electron transfer mechanics Scientific Reports 12 (1) (2022) 16232 doi |
| Bis-pharmacophore of cinnamaldehyde-clubbed thiosemicarbazones as potent carbonic anhydrase-II inhibitors Scientific Reports 12 (1) (2022) 16095 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 |
| Bioinspired computational design of lankacidin derivatives for improvement in antitumor activity Future Medicinal Chemistry 14 (19) (2022) 1349-1360 doi |
| Novel Set of Highly Substituted Bis-pyridines: Synthesis, Molecular Docking and Drug-Resistant Antibacterial Profile Future Medicinal Chemistry (2022) doi |
| Efficient one-pot synthesis of arylated pyrazole-fused pyran analogs: as leads to treating diabetes and Alzheimer's disease Future Medicinal Chemistry (2022) 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 |
| Pyrazole derivatives as potent EGFR inhibitors: synthesis, biological evaluation and in silico and biodistribution study Future Medicinal Chemistry (2022) doi |
| Predicting the Likelihood of Molecules to Act as Modulators of Protein–Protein Interactions Journal of Chemical Information and Modeling (2022) doi |
| Ensemble Docking Approach to Mitigate Pregnane X Receptor-Mediated CYP3A4 Induction Risk Journal of Chemical Information and Modeling (2022) doi |
| Structural Analysis and Prediction of Hematotoxicity Using Deep Learning Approaches Journal of Chemical Information and Modeling (2022) doi |
| Dynamics and Allosteric Information Pathways of Unphosphorylated c-Cbl Journal of Chemical Information and Modeling (2022) doi |
| Estimation of Drug-Target Residence Time by Targeted Molecular Dynamics Simulations Journal of Chemical Information and Modeling (2022) doi |
| Classification of Protein-Binding Sites Using a Spherical Convolutional Neural Network Journal of Chemical Information and Modeling (2022) doi |
| Qualitative Estimation of Protein–Ligand Complex Stability through Thermal Titration Molecular Dynamics Simulations Journal of Chemical Information and Modeling (2022) doi |
| Free Energy Calculations Using the Movable Type Method with Molecular Dynamics Driven Protein–Ligand Sampling Journal of Chemical Information and Modeling (2022) doi |
| Molecular Screening and Toxicity Estimation of 260,000 Perfluoroalkyl and Polyfluoroalkyl Substances (PFASs) through Machine Learning Journal of Chemical Information and Modeling (2022) doi |
| In Silico Positional Analogue Scanning with Amber GPU-TI Journal of Chemical Information and Modeling (2022) doi |
| Lipid Composition Is Critical for Accurate Membrane Permeability Prediction of Cyclic Peptides by Molecular Dynamics Simulations Journal of Chemical Information and Modeling (2022) doi |
| Fundamental Redesign of the TIGER2hs Kernel to Address Severe Parameter Sensitivity Journal of Chemical Information and Modeling (2022) doi |
| Hotspot Identification and Drug Design of Protein–Protein Interaction Modulators Using the Fragment Molecular Orbital Method Journal of Chemical Information and Modeling (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 thiourea and benzamide derivatives of 2-aminothiazole as multi-target agents against Alzheimer's disease: design, synthesis, and biological evaluation Bioorganic Chemistry (2022) 106322 doi |
| New Tetrahydropyrimidine-1,2,3-Triazole Clubbed Compounds: Antitubercular Activity and Thymidine Monophosphate Kinase (TMPKmt) Inhibition Bioorganic Chemistry (2022) 106312 doi |
| Design, Synthesis and Molecular modeling study of certain EGFRinhibitors with a Quinazolinone scaffold as Anti-hepatocellular carcinoma and Radio-sensitizers Bioorganic Chemistry (2022) 106310 doi |
| Novel diaryl ether derivatives as InhA inhibitors: Design, synthesis and antimycobacterial activity Bioorganic Chemistry 129 (2022) 106125 doi |
| Nicotinonitrile-derived apoptotic inducers: Design, synthesis, X-ray crystal structure and Pim kinase inhibition Bioorganic Chemistry 129 (2022) 106126 doi |
| Lactate dehydrogenase A inhibitors with a 2,8-dioxabicyclo[3.3.1]nonane scaffold: A contribution to molecular therapies for primary hyperoxalurias Bioorganic Chemistry 129 (2022) 106127 doi |
| Assessing p-tolyloxy-1,3,4-oxadiazole acetamides as lipoxygenase inhibitors assisted by in vitro and in silico studies Bioorganic Chemistry 129 (2022) 106144 doi |
| Structure based design and synthesis of 3-(7-nitro-3-oxo-3,4-dihydroquinoxalin-2-yl)propanehydrazide derivatives as novel bacterial DNA-gyrase inhibitors: In-vitro, In-vivo, In-silico and SAR studies Bioorganic Chemistry 129 (2022) 106186 doi |
| Human dihydrofolate reductase inhibition effect of 1-Phenylpyrazolo[3,4–d]pyrimidines: Synthesis, antitumor evaluation and molecular modeling study Bioorganic Chemistry 129 (2022) 106207 doi |
| Discovery of potent and selective dual cholinesterases and β-secretase inhibitors in pomegranate as a treatment for Alzheimer’s disease Bioorganic Chemistry 129 (2022) 106137 doi |
| Optimization of a cell surface vimentin binding peptoid to extract antagonist effect on lung cancer cells Bioorganic Chemistry 129 (2022) 106113 doi |
| Synthesis of new phenoxymethylcoumarin clubbed 4-arylthiazolylhydrazines as α-glucosidase inhibitors and their kinetics and molecular docking studies Bioorganic Chemistry (2022) 106302 doi |
| Novel pyrazole-based COX-2 inhibitors as potential anticancer agents: Design, synthesis, cytotoxic effect against resistant cancer cells, cell cycle arrest, apoptosis induction and dual EGFR/Topo-1 inhibition Bioorganic Chemistry (2022) 106273 doi |
| Synthesis, Larvicidal Efficiency and Molecular Docking Studies of Novel Annulated Pyrano[2,3-c]pyrazoles Against Culex pipiens L. and Musca domestica L. larvae Bioorganic Chemistry (2022) 106258 doi |
| Annulated pyrazole derivatives as a novel class of urokinase (uPA) inhibitors: Green synthesis, anticancer activity, DNA-damage evaluation, and molecular modelling study Bioorganic Chemistry (2022) 106231 doi |
| Design and synthesis of some new 6-bromo-2-(pyridin-3-yl)-4-substituted quinazolines as multi tyrosine kinase inhibitors Bioorganic Chemistry 128 (2022) 106099 doi |
| Identification of Thienopyrimidine Glycinates as Selective Inhibitors for h-NTPDases Bioorganic Chemistry (2022) 106196 doi |
| New benzimidazole based hybrids: Synthesis, molecular modeling study and anticancer evaluation as TopoII inhibitors Bioorganic Chemistry 127 (2022) 106038 doi |
| 3-Substituted-2,3-Dihydrothiazole as a Promising Scaffold to design EGFR Inhibitors Bioorganic Chemistry (2022) 106172 doi |
| 6-Heterocyclic carboxylic ester derivatives of gliotoxin lead to LSD1 inhibitors in gastric cancer cells Bioorganic Chemistry (2022) 106150 doi |
| Novel 1,3-diaryl pyrazole derivatives bearing methylsulfonyl moiety: Design, synthesis, molecular docking and dynamics, with dual activities as anti-inflammatory and anticancer agents through selectively targeting COX-2 Bioorganic Chemistry (2022) 106143 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 Hit of DPP-4Is as Promising Antihyperglycemic Agents with Dual Antioxidant /Anti-Inflammatory Effects for Type 2 Diabetic Patients withCOVID-19 Bioorganic Chemistry (2022) 106092 doi |
| Possible covalent xanthine oxidase inhibitor TS10: inhibition mechanism, metabolites identification and PDPK assessment Bioorganic Chemistry (2022) 106064 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 |
| Galileo: Three-dimensional searching in large combinatorial fragment spaces on the example of pharmacophores Journal of Computer-Aided Molecular Design (2022) doi |
| Protocol for iterative optimization of modified peptides bound to protein targets Journal of Computer-Aided Molecular Design (2022) doi |
| Covalent docking in CDOCKER Journal of Computer-Aided Molecular Design (2022) doi |
| Is there a common allosteric binding site for G-protein coupled receptors? Journal of Computer-Aided Molecular Design (2022) doi |
| Bioactive PKS–NRPS Alkaloids from the Plant-Derived Endophytic Fungus Xylaria arbuscula Molecules 27 (1) (2022) doi |
| A2A Adenosine Receptor Antagonists: Are Triazolotriazine and Purine Scaffolds Interchangeable? Molecules 27 (8) (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 |
| 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 |
| Identification of α-Glucosidase Inhibitors from Scutellaria edelbergii: ESI-LC-MS and Computational Approach Molecules 27 (4) (2022) doi |
| Novel Big Data-Driven Machine Learning Models for Drug Discovery Application Molecules 27 (3) (2022) doi |
| Virtual Screening, Synthesis and Biological Evaluation of Streptococcus mutans Mediated Biofilm Inhibitors Molecules 27 (4) (2022) doi |
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| Antiviral Efficacy of Selected Natural Phytochemicals against SARS-CoV-2 Spike Glycoprotein Using Structure-Based Drug Designing Molecules 27 (8) (2022) doi |
| The Structural Basis of Mycobacterium tuberculosis RpoB Drug-Resistant Clinical Mutations on Rifampicin Drug Binding Molecules 27 (3) (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 |
| 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 |
| 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 |
| 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 |
| Sesquiterpene Lactones with Dual Inhibitory Activity against the Trypanosoma brucei Pteridine Reductase 1 and Dihydrofolate Reductase Molecules 27 (1) (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 |
| 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 |
| PCSK9 as a Target for Development of a New Generation of Hypolipidemic Drugs Molecules 27 (2) (2022) doi |
| Design and Synthesis of Arylpiperazine Serotonergic/Dopaminergic Ligands with Neuroprotective Properties Molecules 27 (4) (2022) doi |
| Computational Study of SARS-CoV-2 RNA Dependent RNA Polymerase Allosteric Site Inhibition Molecules 27 (1) (2022) doi |
| Attenuation of Scopolamine-Induced Amnesia via Cholinergic Modulation in Mice by Synthetic Curcumin Analogs Molecules 27 (8) (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 |
| 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 |
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| Synthesis, Characterization, Biological Evaluation and DNA Interaction Studies of 4-Aminophenol Derivatives: Theoretical and Experimental Approach Molecules 27 (4) (2022) doi |
| How Structure-Function Relationships of 1,4-Naphthoquinones Combat Antimicrobial Resistance in Multidrug-Resistant (MDR) Pathogens ChemMedChem n/a (n/a) (2022) doi |
| Imaging of KCa3.1 channels in tumor cells with PET and small-molecule fluorescent probes ChemMedChem n/a (n/a) (2022) doi |
| Chemically Diverse S. mansoni HDAC8 Inhibitors Reduced Viability in Worm Larval and Adult Stages ChemMedChem n/a (n/a) (2022) doi |
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| Scaffold hopping from amodiaquine to novel Nurr1 agonist chemotypes via microscale analogue libraries ChemMedChem n/a (n/a) (2022) 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 |
| 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 |
| 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 |
| Subtractive genomics profiling for potential drug targets identification against Moraxella catarrhalis PLOS ONE 17 (8) (2022) e0273252 doi |
| Screening of drug candidates against Endothelin-1 to treat hypertension using computational based approaches: Molecular docking and dynamics simulation PLOS ONE 17 (8) (2022) e0269739 doi |
| Identification of a novel CDK9 inhibitor targeting the intramolecular hidden cavity of CDK9 induced by Tat binding PLOS ONE 17 (11) (2022) e0277024 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 |
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| 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 |
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| Novel TRPV1 Modulators with Reduced Pungency Induce Analgesic Effects in Mice ACS Omega (2022) doi |
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| Novel 2-oxo-2-phenylethoxy and benzyloxy diaryl urea hybrids as VEGFR-2 inhibitors: Design, synthesis, and anticancer evaluation Archiv der Pharmazie n/a (n/a) (2022) e2200341 doi |
| Novel benzenesulfonamide-thiouracil conjugates with a flexible N-ethyl acetamide linker as selective CA IX and CA XII inhibitors Archiv der Pharmazie n/a (n/a) (2022) e2200434 doi |
| New 1,3,4-oxadiazole-chalcone/benzimidazole hybrids as potent antiproliferative agents Archiv der Pharmazie n/a (n/a) (2022) e2200357 doi |
| SAR exploration of the non-imidazole histamine H3 receptor ligand ZEL-H16 reveals potent inverse agonism Archiv der Pharmazie n/a (n/a) (2022) e2200451 doi |
| Bioevaluation of synthetic pyridones as dual inhibitors of α-amylase and α-glucosidase enzymes and potential antioxidants Archiv der Pharmazie n/a (n/a) (2022) e2200400 doi |
| Novel 2-substituted thioquinazoline-benzenesulfonamide derivatives as carbonic anhydrase inhibitors with potential anticancer activity Archiv der Pharmazie n/a (n/a) (2022) e2200180 doi |
| Design, synthesis, and biological evaluation of new celecoxib analogs as apoptosis inducers and cyclooxygenase-2 inhibitors Archiv der Pharmazie n/a (n/a) (2022) e2200190 doi |
| Investigation of the carbonic anhydrase inhibitory activity of benzenesulfonamides incorporating substituted fused-pyrimidine tails Archiv der Pharmazie n/a (n/a) (2022) e2200274 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 |
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| 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 |
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| 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 |
| Anti-proliferative activity, Molecular docking study of Novel synthesized Ethoxyphenylbenzenesulfonamide with Computational Calculations Journal of Molecular Structure (2022) 134871 doi |
| Design, Synthesis, in vitro and in silico Characterization of Plastoquinone Analogs Containing Piperidine Moiety as Antimicrobial Agents Journal of Molecular Structure (2022) 134845 doi |
| Novel annulated thiophene derivatives: Synthesis, spectroscopic, X-ray, Hirshfeld surface analysis, DFT, biological, cytotoxic and molecular docking studies Journal of Molecular Structure (2022) 134798 doi |
| Synthesis, Characterization, Anticancer Activity, and Molecular Docking Study of Some Metal Complexes with a New Schiff Base Ligand Journal of Molecular Structure (2022) 134785 doi |
| Synthesis, biological evaluation and molecular docking study of benzimidazole derivatives as α-glucosidase inhibitors and anti-diabetes candidates Journal of Molecular Structure (2022) 134774 doi |
| Discovery of Novel Thioquinazoline-N-aryl-acetamide/N-arylacetohydrazide Hybrids as Anti-SARS-CoV-2 Agents: Synthesis, in vitro Biological Evaluation, and Molecular Docking Studies Journal of Molecular Structure (2022) 134690 doi |
| Molecular docking and Anticancer Activity of Some Synthesized 1,4- naphthoquinone Derivatives against Human Cancer Cell Line Journal of Molecular Structure (2022) 134702 doi |
| Parsing p-Tolyloxy-1,3,4-oxadiazolepropanamides as 15-Lipoxygenase Inhibitors Prop up by In Vitro and In Silico Profiling Including Structure Determination Journal of Molecular Structure (2022) 134664 doi |
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| Synthesis, Biological Evaluation, and Molecular Docking Studies of Novel Diclofenac Derivatives as Antibacterial Agents Journal of Molecular Structure (2022) 134371 doi |
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| Synthesis, anti-cancer activity, gene expression and docking stimulation of 2-thioxoimidazolidin-4-one derivatives Journal of Molecular Structure 1265 (2022) 133401 doi |
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| Identification of (S)-10-Hydroxycamptothecin as a potent BRD4 inhibitor for treating triple-negative breast cancer Journal of Molecular Structure 1265 (2022) 133366 doi |
| Synthesis, spectral investigation, biological activities and docking stimulation of Novel metal complexes of Trifluoro phenylthiazol derivative with computational studies Journal of Molecular Structure (2022) 134095 doi |
| Novel fluoroquinolone hybrids as dual DNA gyrase and urease inhibitors with potential antibacterial activity: Design, synthesis, and biological evaluation Journal of Molecular Structure (2022) 134049 doi |
| One Pot Efficient Synthesis of 1,3-di(Naphthalen-1-yl)Thiourea; X-Ray Structure, Hirshfeld Surface Analysis, Density Functional Theory, Molecular Docking and In-Vitro Biological Assessment Journal of Molecular Structure (2022) 133989 doi |
| Biological evaluation and in silico molecular docking studies of newly synthesized homoleptic and heteroleptic Cd(II) carboxylates Journal of Molecular Structure (2022) 133991 doi |
| Experimental synthesis, biological evaluation, theoretical investigations of some novel benzoxazolinone based Schiff under eco-environmental conditions as potential antioxidant agents Journal of Molecular Structure (2022) 133986 doi |
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| Discovery of novel thiazolyl-pyrazolines as dual EGFR and VEGFR-2 inhibitors endowed with in vitro antitumor activity towards non-small lung cancer Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022) 2265-2282 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 |
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| 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 |
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| Validation of an allosteric binding site of Src kinase identified by unbiased ligand binding simulations Journal of Molecular Biology (2022) 167628 doi |
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| The molecular interaction of three haloacetic acids with bovine serum albumin and the underlying mechanisms Journal of Molecular Liquids (2022) 120976 doi |
| DFT and Molecular Docking Study of the Effect of a Green Solvent (water and DMSO) on the Structure, MEP, and FMOs of the 1-Ethylpiperazine-1,4-diium bis(hydrogenoxalate) Compound Journal of Molecular Liquids (2022) 120851 doi |
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| Critical Assessment of State-of-the-Art Ligand-Based Virtual Screening Methods Molecular Informatics n/a (n/a) (2022) doi |
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| Screening of an annexin-A2-targeted heptapeptide for pancreatic adenocarcinoma localization Molecular Oncology n/a (n/a) (2022) doi |
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| Dipolar Interactions and Protein Hydration in Highly Concentrated Antibody Formulations Molecular Pharmaceutics (2022) doi |
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| 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 |
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| Homology modeling, virtual screening and MD simulations for identification of NUAK1 and ULK1 potential dual inhibitors New Journal of Chemistry (2022) doi |
| Computer-aided drug design applied to a series of pyridinylimidazole derivatives targeting p38α MAP kinase: 2D-QSAR, docking, MD simulation, and ADMET investigations New Journal of Chemistry (2022) doi |
| Urease inhibitory kinetics, molecular docking, SAR and ADME studies of imine analogues New Journal of Chemistry (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 |
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| Synthesis of novel azasugar-containing 2'β-C-Me 9-deaza nucleosides as potential anti-hepatitis C virus agents Nucleosides, Nucleotides & Nucleic Acids (2022) 1-11 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 |
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| 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 |
| Structure-based in silico design and in vitro acaricidal activity assessment of Acacia nilotica and Psidium guajava extracts against Sarcoptes scabiei var. cuniculi Parasitology Research (2022) doi |
| Insight into Genetic Characteristics of Identified SARS-CoV-2 Variants in Egypt from March 2020 to May 2021 Pathogens 11 (8) (2022) doi |
| Inhibition profile of trifludimoxazin towards PPO2 target site mutations Pest Management Science n/a (n/a) (2022) doi |
| Thais savignyi tissue extract: bioactivity, chemical composition, and molecular docking Pharmaceutical Biology 60 (1) (2022) 1899-1914 doi |
| In-Silico Study, Preparation and Biological Evaluation of 99MTC-Mesalamine Complex as Radiotracer for Diagnostics and Monitoring of Ulcerative Colitis in Mice Pharmaceutical Chemistry Journal (2022) doi |
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| Crystal and Particle Engineering – An Indispensable Tool for Developing and Manufacturing Quality Pharmaceutical Products Pharmaceutical Research (2022) doi |
| Design and Synthesis of New Pyrimidine-Quinolone Hybrids as Novel hLDHA Inhibitors Pharmaceuticals 15 (7) (2022) doi |
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| Promising Antibacterial and Antifungal Agents Based on Thiolated Vitamin K3 Analogs: Synthesis, Bioevaluation, Molecular Docking 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 |
| 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 |
| 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 |
| α-Glucosidase and Bacterial β-Glucuronidase Inhibitors from the Stems of Schisandra sphaerandra Staph Pharmaceuticals 15 (3) (2022) doi |
| Identification of Novel Aryl Carboxamide Derivatives as Death-Associated Protein Kinase 1 (DAPK1) Inhibitors with Anti-Proliferative Activities: Design, Synthesis, In Vitro, and In Silico Biological Studies Pharmaceuticals 15 (9) (2022) doi |
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| 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 |
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| 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 |
| NS3 helicase inhibitory potential of the marine sponge Spongia irregularis RSC Advances 12 (5) (2022) 2992-3002 doi |
| Computational insights into the formation and nature of the sulfilimine bond in collagen-IV RSC Advances 12 (33) (2022) 21092-21102 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 |
| Secondary metabolites of Livistona decipiens as potential inhibitors of SARS-CoV-2 RSC Advances 12 (30) (2022) 19505-19511 doi |
| Predicting hERG channel blockers with directed message passing neural networks RSC Advances 12 (6) (2022) 3423-3430 doi |
| Tuning the anticancer properties of Pt(ii) complexes via structurally flexible N-(2-picolyl)salicylimine ligands RSC Advances 12 (42) (2022) 27582-27595 doi |
| Structure-Activity Relationships of Hydrophobic Alkyl Acrylamides as Tissue Transglutaminase Inhibitors RSC Medicinal Chemistry (2022) doi |
| Inhibition of MARK4 by serotonin is an attractive therapeutic approach to combat Alzheimer’s disease and neuroinflammation RSC Medicinal Chemistry (2022) doi |
| Synthesis and bioactive evaluation of N-((1-methyl-1H-indol-3-yl)methyl)-N-(3,4,5-trimethoxyphenyl)acetamide derivatives as agents for inhibiting tubulin polymerization RSC Medicinal Chemistry (2022) doi |
| Synthesis, biological evaluation and computational studies of pyrazole derivatives as Mycobacterium tuberculosis CYP121A1 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 |
| Screening of Natural β-lactamase Inhibitors (BLIPs) from Two Newly Isolated Egyptian Streptomyces strains Research Journal of Applied Biotechnology (2022) doi |
| Genomic analysis of Chryseobacterium indologenes and conformational dynamics of the selected DD-peptidase Research in Microbiology (2022) 103990 doi |
| An experimental and theoretical investigation of antimicrobial and anticancer properties of some new Schiff base complexes Research on Chemical Intermediates (2022) doi |
| New variants of alpha-1-antitrypsin: structural simulations and clinical expression Respiratory Research 23 (1) (2022) 339 doi |
| Ligand-Based Pharmacophore Modelling in Search of Novel Anaplastic Lymphoma Kinase Inhibitors Results in Chemistry (2022) 100752 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 |
| Novel 6, 7-disubstituted 7H-purine analogues as potential EGFR/HER2 dual kinase inhibitors overcome lapatinib resistance: Design, synthesis,in-vitroandin-vivoevaluation Results in Chemistry 4 (2022) 100516 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 |
| Insight into the role of clathrin-mediated endocytosis inhibitors in SARS-CoV-2 infection Reviews in Medical Virology n/a (n/a) (2022) e2403 doi |
| The Antidiarrheal Activity of Octacosanol is Mediated by the Possible Participation of α2 Adrenoreceptors Revista Brasileira de Farmacognosia (2022) doi |
| Anti-proliferative and Apoptotic Activity Against an Acute Myeloid Leukemia Cell Line by Constituents from Ficus benghalensis Revista Brasileira de Farmacognosia (2022) doi |
| Benzofuran Hybrids as Cholinesterase (AChE and BChE) Inhibitors: In Vitro, In Silico, and Kinetic Studies Russian Journal of Bioorganic Chemistry (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 |
| Design, Docking Studies, and Anticancer Activity of Newly Synthesized Monastrol Analogues Bearing Ligustrazine Moiety Russian Journal of General Chemistry 92 (11) (2022) 2400-2414 doi |
| Di-2,4-dichlorobenzyltin Complexes: Synthesis, Crystal Structure, and Anticancer Activity Russian Journal of General Chemistry 92 (6) (2022) 1076-1084 doi |
| Development of 3D-QSAR and pharmacophoric models to design new anti-Trypanosoma cruzi agents based on 2-aryloxynaphthoquinone scaffold SAR and QSAR in Environmental Research 33 (9) (2022) 701-728 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 |
| LY3041658/ interleukin-8 complex structure as targets for IL-8 small molecule inhibitors discovery using a combination of in silico methods SAR and QSAR in Environmental Research (2022) 1-26 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 |
| 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 SARS-CoV-2 main protease covalent inhibitors from a DNA-encoded library selection SLAS Discovery (2022) doi |
| Molecular mechanism of Ferula Asafoetida for the treatment of asthma: Network pharmacology and molecular docking approach Saudi Journal of Biological Sciences (2022) 103527 doi |
| Bioinformatic analysis of WxL domain proteins Saudi Journal of Biological Sciences (2022) 103526 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 |
| Screening and Identification of Potential MERS-CoV papain-like protease (PLpro) Inhibitors; Steady-state kinetic and Molecular Dynamic Studies Saudi Pharmaceutical Journal (2022) doi |
| Bioguided Isolation of Potential Antitumor Agents from the Aerial Parts of Cultivated Cardoon (Cynara cardunculus var. altilis) Saudi Pharmaceutical Journal (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 |
| Screening and Identification of Potential MERS-CoV papain-like protease (PLpro) Inhibitors; Steady-state kinetic and Molecular Dynamic Studies Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society (2022) doi |
| A chemoenzymatic strategy for site-selective functionalization of native peptides and proteins Science 376 (6599) (2022) 1321-1327 doi |
| An insecticide target in mechanoreceptor neurons Science Advances 8 (47) (2022) eabq3132 doi |
| The two-domain elevator-type mechanism of zinc-transporting ZIP proteins Science Advances 8 (28) (2022) eabn4331 doi |
| Stomatal CO2/bicarbonate sensor consists of two interacting protein kinases, Raf-like HT1 and non-kinase-activity activity requiring MPK12/MPK4 Science Advances 8 (49) (2022) eabq6161 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 |
| An orally active, small-molecule TNF inhibitor that disrupts the homotrimerization interface improves inflammatory arthritis in mice Science Signaling 15 (759) (2022) eabi8713 doi |
| Topical, immunomodulatory epoxy-tiglianes induce biofilm disruption and healing in acute and chronic skin wounds Science Translational Medicine 14 (662) (2022) eabn3758 doi |
| SARS-CoV-2 3CLpro mutations selected in a VSV-based system confer resistance to nirmatrelvir, ensitrelvir, and GC376 Science Translational Medicine 0 (0) (2022) eabq7360 doi |
| Identification of neurotoxic compounds in cyanobacteria exudate mixtures Science of The Total Environment (2022) 159257 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 |
| New Quinazolin-4(3H)-one Derivatives Incorporating Hydrazone and Pyrazole Scaffolds as Antimicrobial Agents Targeting DNA Gyraze Enzyme Scientia Pharmaceutica 90 (3) (2022) doi |
| 2D-QSAR and CoMFA Models for Antitubercular Activity of Scalarane-Type Sesterterpenes Scientia Pharmaceutica 90 (3) (2022) doi |
| In-silico and in-vivo evaluation of the Cardiovascular effects of five Leonotis leonurus diterpenes Scientific African (2022) e01510 doi |
| Ultrasensitive electrochemical miR-155 nanocomposite biosensor based on functionalized/conjugated graphene materials and gold nanostars Sensors and Actuators B: Chemical (2022) 132877 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 |
| Glutamate and GABAA receptor crosstalk mediates homeostatic regulation of neuronal excitation in the mammalian brain Signal Transduction and Targeted Therapy 7 (1) (2022) 340 doi |
| Metabolite profiling of green algae Halimeda opuntia to target hepatitis C virus-796 polymerase inhibitors assisted by molecular docking South African Journal of Botany 151 (2022) 538-543 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 |
| (E)-2-styrylanthracene-9,10-dione derivatives as novel fluorescent probes: synthesis, photophysical properties and application in mitochondria imaging Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2022) 121988 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 |
| Exploration of interaction property between nonylphenol and G protein-coupled receptor 30 based on molecular simulation and biological experiments Steroids (2022) 109114 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 |
| Investigation of [3H]diazepam derivatives as allosteric modulators of GABAA receptor α1β2γ2 subtypes: combination of molecular docking/dynamic simulations, pharmacokinetics/drug-likeness prediction, and QSAR analysis Structural Chemistry (2022) 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 |
| Molecular basis for anti-insomnia drug design from structure of lemborexant-bound orexin 2 receptor Structure (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 |
| Parallel screening and cheminformatics modeling of flavonoid activated aptasensors Synthetic and Systems Biotechnology (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 |
| Synthesis and evaluation of 3-phenylisoxazoline derivatives as non-nucleoside hepatitis B virus inhibitors Tetrahedron (2022) 133177 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 |
| Monoclonal Antibody Pharmacokinetics in Cynomolgus Monkeys Following Subcutaneous Administration: Physiologically Based Model Predictions from Physiochemical Properties The AAPS Journal 25 (1) (2022) 5 doi |
| Mechanical strain stimulates COPII-dependent secretory trafficking via Rac1 The EMBO Journal n/a (n/a) (2022) e110596 doi |
| In vitro activity of celastrol in combination with thymol against carbapenem-resistant Klebsiella pneumoniae isolates The Journal of Antibiotics (2022) doi |
| Identification of novel inhibitors for mycobacterial polyketide synthase 13 via in silico drug screening assisted by the parallel compound screening with genetic algorithm-based programs The Journal of Antibiotics (2022) 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 |
| Prediction of Drug-induced Mitochondrial Dysfunction Using Succinate-cytochrome c Reductase Activity, QSAR and Molecular Docking Toxicology (2022) 153412 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 |
| Myricetin alleviates the formaldehyde-enhanced Warburg effect in tumor cells through inhibition of HIF-1α Toxicology and Applied Pharmacology 454 (2022) 116246 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 |
| Exploring new antiviral targets for influenza and COVID-19: Mapping promising hot spots in viral RNA polymerases Virology (2022) 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 |
| Identification of hACE2-interacting sites in SARS-CoV-2 spike receptor binding domain for antiviral drugs screening Virus Research 321 (2022) 198915 doi |
| Unique Mode of Antiviral Action of a Marine Alkaloid against Ebola Virus and SARS-CoV-2 Viruses 14 (4) (2022) doi |
| Small molecule superposition: A comprehensive overview on pose scoring of the latest methods WIREs Computational Molecular Science n/a (n/a) (2022) e1640 doi |
| Structural models for the design of novel antiviral agents against Spondweni virus helicase World Acad Sci J 4 (6) (2022) 40 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 |
| 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 |
| Effects of multi-kinase inhibitors on the activity of cytochrome P450 2J2 Xenobiotica (2022) 1-28 doi |
| Metabolism of the antipsychotic drug olanzapine by CYP3A43 Xenobiotica (2022) 1-29 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 |
| Antibody apparent solubility prediction from sequence by transfer learning iScience (2022) doi |
| Machine learning and structure-based modeling for the prediction of UDP-glucuronosyltransferase inhibition iScience (2022) doi |
| Development of QSAR models for in silico screening of antibody solubility mAbs 14 (1) (2022) 2062807 doi |
| A computational method for predicting the aggregation propensity of IgG1 and IgG4(P) mAbs in common storage buffers mAbs 14 (1) (2022) 2138092 doi |
| Physiologically Based Modeling to Predict Monoclonal Antibody Pharmacokinetics in Humans from in vitro Physiochemical Properties mAbs 14 (1) (2022) 2056944 doi |
| Deciphering deamidation and isomerization in therapeutic proteins: Effect of neighboring residue mAbs 14 (1) (2022) 2143006 doi |
| The impact of forced degradation conditions on mAb dimer formation and subsequent influence on aggregation propensity mAbs 14 (1) (2022) 2127172 doi |
| An adapted consensus protein design strategy for identifying globally optimal biotherapeutics mAbs 14 (1) (2022) 2073632 doi |
| Reduction of therapeutic antibody self-association using yeast-display selections and machine learning mAbs 14 (1) (2022) 2146629 doi |
| Beyond bispecificity: Controlled Fab arm exchange for the generation of antibodies with multiple specificities mAbs 14 (1) (2022) 2018960 doi |
| Bacterial Indole as a Multifunctional Regulator of Klebsiella oxytoca Complex Enterotoxicity mBio 0 (0) (2022) e03752-21 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 |
| Crystal structure of active CDK4-cyclin D and mechanistic basis for abemaciclib efficacy npj Breast Cancer 8 (1) (2022) 126 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 |
| In-Vitro, In-Vivo, Molecular Docking and ADMET Studies of 2-Substituted 3,7-Dihydroxy-4H-chromen-4-one for Oxidative Stress, Inflammation and Alzheimer’s Disease Metabolites 12 (11) (2022) doi |
| Structure-Based Drug Discovery of IRE1 Modulators The Unfolded Protein Response: Methods and Protocols Springer US (2022) 293-315 doi |
| Mechanism for the Potential Inhibition Effect of Microcystin-LR Disinfectant By-Products on Protein Phosphatase 2A Toxins 14 (12) (2022) doi |
| Indoline-5-Sulfonamides: A Role of the Core in Inhibition of Cancer-Related Carbonic Anhydrases, Antiproliferative Activity and Circumventing of Multidrug Resistance Pharmaceuticals 15 (12) (2022) 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 |
| Silencing of Salmonella Typhimurium Pathogenesis: Atenolol Acquires Efficient Anti-Virulence Activities Microorganisms 10 (10) (2022) doi |
| Design, synthesis, and molecular docking study of novel cinnoline derivatives as potential inhibitors of tubulin polymerization (2022) doi |
| Machine Learning for In Silico ADMETIn silico ADMETPrediction Artificial Intelligence in Drug Design Springer US (2022) 447-460 doi |
| Scaffold Repurposing Reveals New Nanomolar Phosphodiesterase Type 5 (PDE5) Inhibitors Based on Pyridopyrazinone Scaffold: Investigation of In Vitro and In Silico Properties Pharmaceutics 14 (9) (2022) doi |
| Molecular Modeling of Allosteric Site of Isoform-Specific Inhibition of the Peroxisome Proliferator-Activated Receptor PPARγ Biomolecules 12 (11) (2022) doi |
| Mechanistic Wound Healing and Antioxidant Potential of Moringa oleifera Seeds Extract Supported by Metabolic Profiling In Silico Network Design Molecular Docking and In Vivo Studies Antioxidants 11 (9) (2022) doi |
| 3'-Aminothiocyclohexanespiro-5'-hydantoin and Its Pt(II) Complex Inorganics 10 (10) (2022) doi |
| 3′-Aminothiocyclohexanespiro-5′-hydantoin and Its Pt(II) Complex—Synthesis, Cytotoxicity and Xanthine Oxidase Inhibitory Activity Inorganics 10 (10) (2022) doi |
| Virtual Screening and Bioactivity Modeling for G Protein-Coupled Receptors GPCRs as Therapeutic Targets (2022) 388-423 doi |
| Omicron SARS-CoV-2 Spike-1 Protein's Decreased Binding Affinity to alpha7nAChr: Implications for Autonomic Dysregulation of the Parasympathetic Nervous System and the Cholinergic Anti-Inflammatory Pathway BioMedInformatics 2 (4) (2022) 553-564 doi |
| Synthesis, Physicochemical Properties and Molecular Docking of New Benzothiazole Derivatives as Antimicrobial Agents Targeting DHPS Enzyme Antibiotics 11 (12) (2022) doi |
| Human Lung Cancer (A549) Cell Line Cytotoxicity and Anti-Leishmania major Activity of Carissa macrocarpa Leaves: A Study Supported by UPLC-ESI-MS/MS Metabolites Profiling and Molecular Docking Pharmaceuticals 15 (12) (2022) 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 |
| Predicting the Assembly of the Transmembrane Domains of Viral Channel Forming Proteins and Peptide Drug Screening Using a Docking Approach Biomolecules 12 (12) (2022) doi |
| Synthesis, Biocidal and Antibiofilm Activities of New Isatin–Quinoline Conjugates against Multidrug-Resistant Bacterial Pathogens along with Their In Silico Screening Antibiotics 11 (11) (2022) doi |
| Identification of Novel Cyanopyridones and Pyrido[2,3-D]Pyrimidines as Anticancer Agents with Dual VEGFR-2/HER-2 Inhibitory Action: Synthesis, Biological Evaluation and Molecular Docking Studies Pharmaceuticals 15 (10) (2022) doi |
| Artificial Intelligence in Drug Safety and Metabolism Artificial Intelligence in Drug Design Springer US (2022) 483-501 doi |
| Recursive molecular similarity (R.Mo.S): an innovative algorithm for selecting a subset useful for toxicology prediction Energetics Science and Technology IOP Publishing (2022) 11-1-11-31 doi |
| Euclea divinorum Hiern: Chemical Profiling of the Leaf Extract and Its Antioxidant Activity In Silico, In Vitro and in Caenorhabditis elegans Model Metabolites 12 (11) (2022) doi |
| Design Synthesis and Cytotoxicity Screening of New Thiazole Derivatives as Potential Anticancer Agents through Vegfr-Inhibition Symmetry 14 (9) (2022) doi |
| Elucidation of Antiviral and Antioxidant Potential of C-Phycocyanin against HIV-1 Infection through In Silico and In Vitro Approaches Antioxidants 11 (10) (2022) doi |
| Scaffold Repurposing Reveals New Nanomolar Phosphodiesterase Type 5 (PDE5) Inhibitors Based on Pyridopyrazinone Scaffold: Investigation of In Vitro and In Silico Properties Pharmaceutics 14 (9) (2022) doi |
| Muting Bacterial Communication: Evaluation of Prazosin Anti-Quorum Sensing Activities against Gram-Negative Bacteria Pseudomonas aeruginosa, Proteus mirabilis, and Serratia marcescens Biology 11 (9) (2022) doi |
| Trio-Drug Combination of Sodium Valproate, Baclofen and Thymoquinone Exhibits Synergistic Anticonvulsant Effects in Rats and Neuro-Protective Effects in HEK-293 Cells Current Issues in Molecular Biology 44 (10) (2022) 4350-4366 doi |
| Chemical and Biological Properties of Three Poorly Studied Species of Lycium Genus—Short Review Metabolites 12 (12) (2022) doi |
| Computational Methods for Peptide Macrocycle Drug Design Peptide Therapeutics: Fundamentals of Design, Development, and Delivery Springer International Publishing (2022) 79-161 doi |
| Bridging the Chemical Profile and Biomedical Effects of Scutellaria edelbergii Essential Oils Antioxidants 11 (9) (2022) doi |
| Identification of New Drug Target in Staphylococcus lugdunensis by Subtractive Genomics Analysis and Their Inhibitors through Molecular Docking and Molecular Dynamic Simulation Studies Bioengineering 9 (9) (2022) 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 |
| Bromoditerpenes from the Red Seaweed Sphaerococcus coronopifolius as Potential Cytotoxic Agents and Proteasome Inhibitors and Related Mechanisms of Action Marine Drugs 20 (10) (2022) doi |
| Computer-Based Identification of Potential Druggable Targets in Multidrug-Resistant Acinetobacter baumannii: A Combined In Silico, In Vitro and In Vivo Study Microorganisms 10 (10) (2022) 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 |
| Design, Synthesis, Kinetic Analysis and Pharmacophore-Directed Discovery of 3-Ethylaniline Hybrid Imino-Thiazolidinone as Potential Inhibitor of Carbonic Anhydrase II: An Emerging Biological Target for Treatment of Cancer Biomolecules 12 (11) (2022) 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 |
| In vitro acetylcholinesterase, tyrosinase inhibitory potentials of secondary metabolites from Euphorbia schimperiana and Euphorbia balsamifera (2022) doi |
| Metabolomic Profiling, In Vitro Antimalarial Investigation and In Silico Modeling of the Marine Actinobacterium Strain Rhodococcus sp. UR111 Associated with the Soft Coral Nephthea sp Antibiotics 11 (11) (2022) doi |
| Vasorelaxant Effects of Syzygium samarangense (Blume) Merr. and L.M.Perry Extract Are Mediated by NO/cGMP Pathway in Isolated Rat Thoracic Aorta Pharmaceuticals 15 (11) (2022) doi |
| Structural Optimization of Platinum Drugs to Improve the Drug-Loading and Antitumor Efficacy of PLGA Nanoparticles Pharmaceutics 14 (11) (2022) doi |
| Small Molecules as Toll-like Receptor 4 Modulators Drug and In-House Computational Repurposing Biomedicines 10 (9) (2022) 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 |
| 28 Data Science for COVID-19 Academic Press (2022) 547-575 doi |
| Investigating the Potential Anti-SARS-CoV-2 and Anti-MERS-CoV Activities of Yellow Necklacepod among Three Selected Medicinal Plants: Extraction, Isolation, Identification, In Vitro, Modes of Action, and Molecular Docking Studies Metabolites 12 (11) (2022) doi |
| mRNA Vaccine Designing Using Chikungunya Virus E Glycoprotein through Immunoinformatics-Guided Approaches Vaccines 10 (9) (2022) doi |
| Deconstructing Markush: Improving the R&D Efficiency Using Library Selection in Early Drug Discovery Pharmaceuticals 15 (9) (2022) doi |
| Exploring Novel Pyridine Carboxamide Derivatives as Urease Inhibitors: Synthesis, Molecular Docking, Kinetic Studies and ADME Profile Pharmaceuticals 15 (10) (2022) doi |
| Chapter 14 Pharmacokinetics and Toxicokinetic Considerations 2 Academic Press (2022) 357-383 doi |
| Anti-Alzheimer and Antioxidant Effects of Nelumbo nucifera L. Alkaloids, Nuciferine and Norcoclaurine in Alloxan-Induced Diabetic Albino Rats Pharmaceuticals 15 (10) (2022) doi |
| Agathis robusta Bark Extract Protects from Renal Ischemia-Reperfusion Injury: Phytochemical, In Silico and In Vivo Studies Pharmaceuticals 15 (10) (2022) doi |
| Integrated Bioinformatics-Based Subtractive Genomics Approach to Decipher the Therapeutic Drug Target and Its Possible Intervention against Brucellosis Bioengineering 9 (11) (2022) doi |
| The Antioxidant and Enzyme Inhibitory Potential of n-Hexane-Extracted Oils Obtained from Three Egyptian Cultivars of the Golden Dewdrop Duranta erecta Linn. Supported by Their GC-MS Metabolome Analysis and Docking Studies Antioxidants 11 (10) (2022) doi |
| Design, Synthesis, Molecular Modeling, and Anticancer Evaluation of New VEGFR-2 Inhibitors Based on the Indolin-2-One Scaffold Pharmaceuticals 15 (11) (2022) doi |
| Development of Heterocyclic PPAR Ligands for Potential Therapeutic Applications Pharmaceutics 14 (10) (2022) doi |
| Rational Design and Synthesis of New Selective COX-2 Inhibitors with In Vivo PGE2-Lowering Activity by Tethering Benzenesulfonamide and 1,2,3-Triazole Pharmacophores to Some NSAIDs Pharmaceuticals 15 (10) (2022) doi |