2021
| Broadly neutralizing antibodies target a hemagglutinin anchor epitope Nature (2021) doi |
| Structure-based classification predicts drug response in EGFR-mutant NSCLC Nature (2021) doi |
| Structural insights into the inhibition of glycine reuptake Nature (2021) doi |
| Mitochondrial sorting and assembly machinery operates by β-barrel switching Nature (2021) doi |
| Combined inhibition of XIAP and BCL2 drives maximal therapeutic efficacy in genetically diverse aggressive acute myeloid leukemia Nature Cancer 2 (3) (2021) 340-356 doi |
| The transcriptional corepressor CtBP2 serves as a metabolite sensor orchestrating hepatic glucose and lipid homeostasis Nature Communications 12 (1) (2021) 6315 doi |
| Naturally-occurring spinosyn A and its derivatives function as argininosuccinate synthase activator and tumor inhibitor Nature Communications 12 (1) (2021) 2263 doi |
| Creating enzymes and self-sufficient cells for biosynthesis of the non-natural cofactor nicotinamide cytosine dinucleotide Nature Communications 12 (1) (2021) 2116 doi |
| Inhibitory mechanism of reveromycin A at the tRNA binding site of a class I synthetase Nature Communications 12 (1) (2021) 1616 doi |
| Complete biosynthesis of a sulfated chondroitin in Escherichia coli Nature Communications 12 (1) (2021) 1389 doi |
| Gilteritinib overcomes lorlatinib resistance in ALK-rearranged cancer Nature Communications 12 (1) (2021) 1261 doi |
| Thioesterase-mediated side chain transesterification generates potent Gq signaling inhibitor FR900359 Nature Communications 12 (1) (2021) 144 doi |
| Out-of-the-box deep learning prediction of pharmaceutical properties by broadly learned knowledge-based molecular representations Nature Machine Intelligence (2021) doi |
| Extraction of protein dynamics information from cryo-EM maps using deep learning Nature Machine Intelligence (2021) doi |
| Monitoring protein conformational changes using fluorescent nanoantennas Nature Methods (2021) doi |
| Development of ProTx-II Analogues as Highly Selective Peptide Blockers of Nav1.7 for the Treatment of Pain Journal of Medicinal Chemistry (2021) doi |
| Fragment-to-Lead Medicinal Chemistry Publications in 2020 Journal of Medicinal Chemistry (2021) doi |
| Lead Optimization of Influenza Virus RNA Polymerase Inhibitors Targeting PA–PB1 Interaction Journal of Medicinal Chemistry (2021) doi |
| Discovery of Novel BRD4 Ligand Scaffolds by Automated Navigation of the Fragment Chemical Space Journal of Medicinal Chemistry (2021) doi |
| Relaxed Substrate Requirements of Sterol 14α-Demethylase from Naegleria fowleri Are Accompanied by Resistance to Inhibition Journal of Medicinal Chemistry (2021) doi |
| Integrative Modeling of PROTAC-Mediated Ternary Complexes Journal of Medicinal Chemistry (2021) doi |
| Lysine Covalent Antagonists of Melanoma Inhibitors of Apoptosis Protein Journal of Medicinal Chemistry (2021) doi |
| Photosensitive and Photoswitchable TRPA1 Agonists Optically Control Pain through Channel Desensitization Journal of Medicinal Chemistry (2021) doi |
| Development and Profiling of Inverse Agonist Tools for the Neuroprotective Transcription Factor Nurr1 Journal of Medicinal Chemistry (2021) doi |
| Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression Journal of Medicinal Chemistry (2021) doi |
| Optimization of Beclin 1-Targeting Stapled Peptides by Staple Scanning Leads to Enhanced Antiproliferative Potency in Cancer Cells Journal of Medicinal Chemistry (2021) doi |
| Novel Allosteric Inhibitors of Deoxyhypusine Synthase against Malignant Melanoma: Design, Synthesis, and Biological Evaluation Journal of Medicinal Chemistry (2021) doi |
| Discovery of ARD-2585 as an Exceptionally Potent and Orally Active PROTAC Degrader of Androgen Receptor for the Treatment of Advanced Prostate Cancer Journal of Medicinal Chemistry (2021) doi |
| Berotralstat (BCX7353): Structure-Guided Design of a Potent, Selective, and Oral Plasma Kallikrein Inhibitor to Prevent Attacks of Hereditary Angioedema (HAE) Journal of Medicinal Chemistry (2021) doi |
| Fluorovinylsulfones and -Sulfonates as Potent Covalent Reversible Inhibitors of the Trypanosomal Cysteine Protease Rhodesain: Structure–Activity Relationship, Inhibition Mechanism, Metabolism, and In Vivo Studies Journal of Medicinal Chemistry (2021) doi |
| [11C]CHDI-626, a PET Tracer Candidate for Imaging Mutant Huntingtin Aggregates with Reduced Binding to AD Pathological Proteins Journal of Medicinal Chemistry (2021) doi |
| Why All the Fury over Furin? Journal of Medicinal Chemistry (2021) doi |
| NMR-Guided Design of Potent and Selective EphA4 Agonistic Ligands Journal of Medicinal Chemistry (2021) doi |
| Structure-Based Optimization of 3-Phenyl-N-(2-(3-phenylureido)ethyl)thiophene-2-sulfonamide Derivatives as Selective Mcl-1 Inhibitors Journal of Medicinal Chemistry (2021) doi |
| A Photohormone for Light-Dependent Control of PPARα in Live Cells Journal of Medicinal Chemistry (2021) doi |
| Design, Synthesis, and Evaluation of VHL-Based EZH2 Degraders to Enhance Therapeutic Activity against Lymphoma Journal of Medicinal Chemistry (2021) doi |
| Discovery of M-1121 as an Orally Active Covalent Inhibitor of Menin-MLL Interaction Capable of Achieving Complete and Long-Lasting Tumor Regression Journal of Medicinal Chemistry (2021) doi |
| Structure–Activity Relationship Analysis of Cocrystallized Gliptin-like Pyrrolidine, Trifluorophenyl, and Pyrimidine-2,4-Dione Dipeptidyl Peptidase-4 Inhibitors Journal of Medicinal Chemistry (2021) doi |
| Design of Negative and Positive Allosteric Modulators of the Cannabinoid CB2 Receptor Derived from the Natural Product Cannabidiol Journal of Medicinal Chemistry (2021) doi |
| Unraveling the Role of Linker Design in Proteolysis Targeting Chimeras Journal of Medicinal Chemistry (2021) doi |
| Adenosine A2AR/A1R Antagonists Enabling Additional H3R Antagonism for the Treatment of Parkinson’s Disease Journal of Medicinal Chemistry (2021) doi |
| Computational Bioactivity Fingerprint Similarities To Navigate the Discovery of Novel Scaffolds Journal of Medicinal Chemistry (2021) doi |
| Thiazolidinedione “Magic Bullets” Simultaneously Targeting PPARγ and HDACs: Design, Synthesis, and Investigations of their In Vitro and In Vivo Antitumor Effects Journal of Medicinal Chemistry (2021) doi |
| Discovery of New Imidazo[2,1-b]thiazole Derivatives as Potent Pan-RAF Inhibitors with Promising In Vitro and In Vivo Anti-melanoma Activity Journal of Medicinal Chemistry (2021) doi |
| Orally Active Peptide Vector Allows Using Cannabis to Fight Pain While Avoiding Side Effects Journal of Medicinal Chemistry (2021) doi |
| Discovery of Dihydro-1,4-Benzoxazine Carboxamides as Potent and Highly Selective Inhibitors of Sirtuin-1 Journal of Medicinal Chemistry (2021) doi |
| Betulonic Acid Derivatives Interfering with Human Coronavirus 229E Replication via the nsp15 Endoribonuclease Journal of Medicinal Chemistry (2021) doi |
| Progress toward B-Cell Lymphoma 6 BTB Domain Inhibitors for the Treatment of Diffuse Large B-Cell Lymphoma and Beyond Journal of Medicinal Chemistry (2021) doi |
| Three-Dimensional Proteome-Wide Scale Screening for the 5-Alpha Reductase Inhibitor Finasteride: Identification of a Novel Off-Target Journal of Medicinal Chemistry (2021) doi |
| Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion Journal of Medicinal Chemistry (2021) doi |
| Tetrahydroquinoline-Capped Histone Deacetylase 6 Inhibitor SW-101 Ameliorates Pathological Phenotypes in a Charcot–Marie–Tooth Type 2A Mouse Model Journal of Medicinal Chemistry (2021) doi |
| Illuminating a Dark Kinase: Structure-Guided Design, Synthesis, and Evaluation of a Potent Nek1 Inhibitor and Its Effects on the Embryonic Zebrafish Pronephros Journal of Medicinal Chemistry (2021) doi |
| C@PA: Computer-Aided Pattern Analysis to Predict Multitarget ABC Transporter Inhibitors Journal of Medicinal Chemistry (2021) doi |
| Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective β-Secretase (BACE1) Inhibitors over BACE2 Journal of Medicinal Chemistry (2021) doi |
| Discovery of an Orally Efficacious Positive Allosteric Modulator of the Glucagon-like Peptide-1 Receptor Journal of Medicinal Chemistry (2021) doi |
| Conformational Constraint between Aromatic Residue Side Chains in the “Message” Sequence of the Peptide Arodyn Using Ring Closing Metathesis Results in a Potent and Selective Kappa Opioid Receptor Antagonist Journal of Medicinal Chemistry (2021) doi |
| Thermodynamic Dissection of Potency and Selectivity of Cytosolic Hsp90 Inhibitors Journal of Medicinal Chemistry (2021) doi |
| Small-Molecule HSP27 Inhibitor Abolishes Androgen Receptors in Glioblastoma Journal of Medicinal Chemistry (2021) doi |
| Structure- and Similarity-Based Survey of Allosteric Kinase Inhibitors, Activators, and Closely Related Compounds Journal of Medicinal Chemistry (2021) doi |
| Evaluation of the Structure–Activity Relationship of Microtubule-Targeting 1,2,4-Triazolo[1,5-a]pyrimidines Identifies New Candidates for Neurodegenerative Tauopathies Journal of Medicinal Chemistry (2021) doi |
| Generation of Highly Selective, Potent, and Covalent G Protein-Coupled Receptor Kinase 5 Inhibitors Journal of Medicinal Chemistry (2021) doi |
| Discovery of selective irreversible inhibitors of B-Lymphoid tyrosine kinase (BLK) European Journal of Medicinal Chemistry (2021) 114051 doi |
| Ligand-based rational design, synthesis and evaluation of novel potential chemical chaperones for opsin European Journal of Medicinal Chemistry 226 (2021) 113841 doi |
| Application of the dual-tail approach for the design and synthesis of novel Thiopyrimidine–Benzenesulfonamide hybrids as selective carbonic anhydrase inhibitors European Journal of Medicinal Chemistry (2021) 114004 doi |
| Synthesis, biological evaluation, and in silico studies of potential activators of apoptosis and carbonic anhydrase inhibitors on isatin-5-sulfonamide scaffold European Journal of Medicinal Chemistry (2021) 113997 doi |
| Identification of indole-based activators of insulin degrading enzyme European Journal of Medicinal Chemistry (2021) 113982 doi |
| Novel nucleocapsid protein-targeting phenanthridine inhibitors of SARS-CoV-2 European Journal of Medicinal Chemistry (2021) 113966 doi |
| Piperazine squaric acid diamides, a novel class of allosteric P2X7 receptor antagonists European Journal of Medicinal Chemistry (2021) 113838 doi |
| Design, synthesis and biological evaluation of novel hybrids targeting mTOR and HDACs for potential treatment of hepatocellular carcinoma European Journal of Medicinal Chemistry (2021) 113824 doi |
| Further hit optimization of 6-(trifluoromethyl)pyrimidin-2-amine based TLR8 modulators: Synthesis, biological evaluation and structure–activity relationships European Journal of Medicinal Chemistry (2021) 113809 doi |
| Synthesis, structure-activity relationships, cocrystallization and cellular characterization of novel smHDAC8 inhibitors for the treatment of schistosomiasis European Journal of Medicinal Chemistry (2021) 113745 doi |
| Design and evaluation of novel piperidine HIV-1 protease inhibitors with potency against DRV-resistant variants European Journal of Medicinal Chemistry 220 (2021) 113450 doi |
| Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review European Journal of Medicinal Chemistry (2021) 113705 doi |
| Novel 1,2,4-triazine-quinoline hybrids: The privileged scaffolds as potent multi-target inhibitors of LPS-induced inflammatory response via dual COX-2 and 15-LOX inhibition European Journal of Medicinal Chemistry 219 (2021) 113457 doi |
| A novel small-molecule fatty acid synthase inhibitor with antitumor activity by cell cycle arrest and cell division inhibition European Journal of Medicinal Chemistry 219 (2021) 113407 doi |
| Discovery of Novel 2,3,5-Trisubstituted Pyridine Analogs as Potent Inhibitors of IL-1β via Modulation of the p38 MAPK Signaling Pathway European Journal of Medicinal Chemistry (2021) 113620 doi |
| Fragment-based drug design targeting syntenin PDZ2 domain involved in exosomal release and tumour spread European Journal of Medicinal Chemistry (2021) 113601 doi |
| Halting colorectal cancer metastasis via novel dual nanomolar MMP-9/MAO-A quinoxaline-based inhibitors; Design, synthesis, and evaluation European Journal of Medicinal Chemistry (2021) 113558 doi |
| A first-in-class anticancer dual HDAC2/FAK inhibitors bearing hydroxamates/benzamides capped by pyridinyl-1,2,4-triazoles European Journal of Medicinal Chemistry (2021) 113569 doi |
| Design and Biological Evaluation of Cinnamic and Phenylpropionic Amide Derivatives as Novel Dual Inhibitors of HIV-1 Protease and Reverse Transcriptase European Journal of Medicinal Chemistry (2021) 113498 doi |
| Contemporary advances of cyclic molecules proposed for inflammation European Journal of Medicinal Chemistry (2021) 113493 doi |
| Beyond direct Nrf2 activation; reinvestigating 1,2,4-oxadiazole scaffold as a master key unlocking the antioxidant cellular machinery for cancer therapy European Journal of Medicinal Chemistry (2021) 113475 doi |
| Identification of novel 1,3-diaryl-1,2,4-triazole-capped histone deacetylase 6 inhibitors with potential anti-gastric cancer activity European Journal of Medicinal Chemistry (2021) 113392 doi |
| Structure Property Relationships of N-Acylsulfonamides and Related Bioisosteres European Journal of Medicinal Chemistry (2021) 113399 doi |
| Mechanistic selectivity investigation and 2D-QSAR study of some new antiproliferative pyrazoles and pyrazolopyridines as potential CDK2 inhibitors European Journal of Medicinal Chemistry (2021) 113389 doi |
| Design, synthesis, and structure-activity relationship of programmed cell death-1/programmed cell death-ligand 1 interaction inhibitors bearing a benzo[d]isothiazole scaffold European Journal of Medicinal Chemistry (2021) 113377 doi |
| Synthesis, biological evaluation, and docking studies of novel pyrrolo[2,3-b]pyridine derivatives as both ectonucleotide pyrophosphatase/phosphodiesterase inhibitors and antiproliferative agents European Journal of Medicinal Chemistry (2021) 113339 doi |
| Comprehensive research on potent and selective carbonic anhydrase inhibitors: Synthesis, bioactivities and molecular modelling studies of 4-(3-(2-arylidenehydrazine-1-carbonyl)-5-(thiophen-2-yl)-1H-pyrazole-1-yl) benzenesulfonamides European Journal of Medicinal Chemistry (2021) 113351 doi |
| Developing novel classes of protein kinase CK1δ inhibitors by fusing [1,2,4]triazole with different bicyclic heteroaromatic systems European Journal of Medicinal Chemistry (2021) 113331 doi |
| Recent advances in development of hetero-bivalent kinase inhibitors European Journal of Medicinal Chemistry (2021) 113318 doi |
| 2,5-Disubstituted furan derivatives containing 1,3,4-thiadiazole moiety as potent α-glucosidase and E. coli β-glucuronidase inhibitors European Journal of Medicinal Chemistry (2021) 113322 doi |
| Design, synthesis, and evaluation of a novel prodrug, a S-trityl-L-cysteine derivative targeting kinesin spindle protein European Journal of Medicinal Chemistry (2021) 113288 doi |
| Design, synthesis, biological evaluation and structure-activity relationship study of quinazolin-4(3H)-one derivatives as novel USP7 inhibitors European Journal of Medicinal Chemistry (2021) 113291 doi |
| 6-(methylsulfinyl)hexyl isothiocyanate (6-MITC) from Wasabia japonica alleviates inflammatory bowel disease (IBD) by potential inhibition of glycogen synthase kinase 3 beta (GSK-3β) European Journal of Medicinal Chemistry (2021) 113250 doi |
| An insight into the anticancer potential of carbamates and thiocarbamates of 10-demethoxy-10-methylaminocolchicine European Journal of Medicinal Chemistry (2021) 113282 doi |
| Combretastatin A-4 sulfur-containing heterocyclic derivatives: synthesis, antiproliferative activities and molecular docking studies European Journal of Medicinal Chemistry (2021) 113275 doi |
| Design, synthesis, biological evaluation, and docking studies of novel (imidazol-5-yl)pyrimidine-based derivatives as dual BRAFV600E/p38α inhibitors European Journal of Medicinal Chemistry (2021) 113277 doi |
| A Facile Synthesis of Diaryl Pyrroles Led to the Discovery of Potent Colchicine Site Antimitotic Agents European Journal of Medicinal Chemistry (2021) 113229 doi |
| Design, synthesis, and biological evaluation of novel xanthone-alkylbenzylamine hybrids as multifunctional agents for the treatment of Alzheimer’s disease European Journal of Medicinal Chemistry (2021) 113154 doi |
| Phenyl 4-(2-oxopyrrolidin-1-yl)benzenesulfonates and phenyl 4-(2-oxopyrrolidin-1-yl)benzenesulfonamides as new antimicrotubule agents targeting the colchicine-binding site European Journal of Medicinal Chemistry (2021) 113136 doi |
| New biologically dynamic hybrid pharmacophore triazinoindole-based-thiadiazole as potent α-glucosidase inhibitors: In vitro and in silico study International Journal of Biological Macromolecules (2021) doi |
| New acetylphenol-based acyl thioureas broaden the scope of drug candidates for urease inhibition: synthesis, in vitro screening and in silico analysis International Journal of Biological Macromolecules (2021) doi |
| An in silico, structural, and biological analysis of lactoferrin of different mammals International Journal of Biological Macromolecules 187 (2021) 119-126 doi |
| Relationship between the structure of a highly regular fucoidan from Fucus evanescens and its ability to form nanoparticles International Journal of Biological Macromolecules 185 (2021) 679-687 doi |
| Flavonoids in Ampelopsis grossedentata as covalent inhibitors of SARS-CoV-2 3CLpro: Inhibition potentials, covalent binding sites and inhibitory mechanisms International Journal of Biological Macromolecules (2021) doi |
| Structural analysis of EhPSP in complex with 3-phosphoglyceric acid from Entamoeba histolytica reveals a basis for its lack of phosphoglycerate mutase activity International Journal of Biological Macromolecules 178 (2021) 1-10 doi |
| Pyrazoles as novel protein tyrosine phosphatase 1B (PTP1B) inhibitors: An in vitro and in silico study International Journal of Biological Macromolecules (2021) doi |
| A multifunctional α-amylase BSGH13 from Bacillus subtilis BS-5 possessing endoglucanase and xylanase activities International Journal of Biological Macromolecules 171 (2021) 166-176 doi |
| Toxic mechanism of pyrene to catalase and protective effects of vitamin C: Studies at the molecular and cell levels International Journal of Biological Macromolecules 171 (2021) 225-233 doi |
| Understanding the molecular interactions of inhibitors against Bla1 beta-lactamase towards unraveling the mechanism of antimicrobial resistance International Journal of Biological Macromolecules (2021) doi |
| Biochemical characterization and molecular docking analysis of novel esterases from Sphingobium chungbukense DJ77 International Journal of Biological Macromolecules 168 (2021) 403-411 doi |
| Instability of therapeutic proteins — An overview of stresses, stabilization mechanisms and analytical techniques involved in lyophilized proteins International Journal of Biological Macromolecules 167 (2021) 309-325 doi |
| Structure‐based identification of dual ligands at the A2AR and PDE10A with anti‐proliferative effects in lung cancer cell‐lines Journal of Cheminformatics 13 (1) (2021) 17 doi |
| In silico evaluation of the interaction between ACE2 and SARS-CoV-2 Spike protein in a hyperglycemic environment Scientific Reports 11 (1) (2021) 22860 doi |
| A unique amphiphilic triblock copolymer, nontoxic to human blood and potential supramolecular drug delivery system for dexamethasone Scientific Reports 11 (1) (2021) 21507 doi |
| Mutant Gossypium universal stress protein-2 (GUSP-2) gene confers resistance to various abiotic stresses in E. coli BL-21 and CIM-496-Gossypium hirsutum Scientific Reports 11 (1) (2021) 20466 doi |
| Defined d-hexapeptides bind CUG repeats and rescue phenotypes of myotonic dystrophy myotubes in a Drosophila model of the disease Scientific Reports 11 (1) (2021) 19417 doi |
| Exploration of the structural requirements of Aurora Kinase B inhibitors by a combined QSAR, modelling and molecular simulation approach Scientific Reports 11 (1) (2021) 18707 doi |
| Antibacterial and molecular docking studies of newly synthesized nucleosides and Schiff bases derived from sulfadimidines Scientific Reports 11 (1) (2021) 17953 doi |
| Distinct mutations in importin-β family nucleocytoplasmic transport receptors transportin-SR and importin-13 affect specific cargo binding Scientific Reports 11 (1) (2021) 15649 doi |
| Insights into the molecular properties underlying antibacterial activity of prenylated (iso)flavonoids against MRSA Scientific Reports 11 (1) (2021) 14180 doi |
| Extended JAZ degron sequence for plant hormone binding in jasmonate co-receptor of tomato SlCOI1-SlJAZ Scientific Reports 11 (1) (2021) 13612 doi |
| Natural variants in SARS-CoV-2 Spike protein pinpoint structural and functional hotspots with implications for prophylaxis and therapeutic strategies Scientific Reports 11 (1) (2021) 13120 doi |
| Taurine ameliorates thioacetamide induced liver fibrosis in rats via modulation of toll like receptor 4/nuclear factor kappa B signaling pathway Scientific Reports 11 (1) (2021) 12296 doi |
| Molecular insight into isoform specific inhibition of PI3K-α and PKC-η with dietary agents through an ensemble pharmacophore and docking studies Scientific Reports 11 (1) (2021) 12150 doi |
| Enhancement of protein thermostability by three consecutive mutations using loop-walking method and machine learning Scientific Reports 11 (1) (2021) 11883 doi |
| A study of deregulated MMR pathways and anticancer potential of curcuma derivatives using computational approach Scientific Reports 11 (1) (2021) 10110 doi |
| GPCR_LigandClassify.py; a rigorous machine learning classifier for GPCR targeting compounds Scientific Reports 11 (1) (2021) 9510 doi |
| Discovery of a novel RORγ antagonist with skin-restricted exposure for topical treatment of mild to moderate psoriasis Scientific Reports 11 (1) (2021) 9132 doi |
| Anti-inflammatory activity of psoralen in human periodontal ligament cells via estrogen receptor signaling pathway Scientific Reports 11 (1) (2021) 8754 doi |
| Self-buffering capacity of a human sulfatase for central nervous system delivery Scientific Reports 11 (1) (2021) 6727 doi |
| Crystal structures of non-oxidative decarboxylases reveal a new mechanism of action with a catalytic dyad and structural twists Scientific Reports 11 (1) (2021) 3056 doi |
| Prediction of kinase inhibitors binding modes with machine learning and reduced descriptor sets Scientific Reports 11 (1) (2021) 706 doi |
| Complex of human Melanotransferrin and SC57.32 Fab fragment reveals novel interdomain arrangement with ferric N-lobe and open C-lobe Scientific Reports 11 (1) (2021) 566 doi |
| Ligand-based design of anticancer MMP2 inhibitors: a review Future Medicinal Chemistry (2021) doi |
| Design and identification of two novel resveratrol derivatives as potential LSD1 inhibitors Future Medicinal Chemistry (2021) doi |
| Synthesis of new hexahydropyrimido[1,2-a]azepine derivatives bearing functionalized aryl and heterocyclic moieties as anti-inflammatory agents Future Medicinal Chemistry (2021) doi |
| Raloxifene, identified as a novel LSD1 inhibitor, suppresses the migration of renal cell carcinoma Future Medicinal Chemistry (2021) doi |
| Computational repurposing of benzimidazole anthelmintic drugs as potential colchicine binding site inhibitors Future Medicinal Chemistry (2021) doi |
| Engineering ‘Enzymelink’ for screening lead compounds to inhibit mPGES-1 while maintaining prostacyclin synthase activity Future Medicinal Chemistry (2021) doi |
| Novel N-bridged pyrazole-1-carbothioamides with potential antiproliferative activity: design, synthesis, in vitro and in silico studies Future Medicinal Chemistry (2021) doi |
| Development and investigation of thiazolidinedione and pyrazoline compounds as antiangiogenic weapons targeting VEGFR-2 Future Medicinal Chemistry (2021) doi |
| Relative Binding Free-Energy Calculations at Lipid-Exposed Sites: Deciphering Hot Spots Journal of Chemical Information and Modeling (2021) doi |
| Identification of Highly Selective Orexin 1 Receptor Antagonists Driven by Structure-Based Design Journal of Chemical Information and Modeling (2021) doi |
| Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 Mpro Protease through Virtual Screening Journal of Chemical Information and Modeling (2021) doi |
| Mechanism-Based and Computational-Driven Covalent Drug Design Journal of Chemical Information and Modeling (2021) doi |
| Flexible CDOCKER: Hybrid Searching Algorithm and Scoring Function with Side Chain Conformational Entropy Journal of Chemical Information and Modeling (2021) doi |
| Cyclosporin A: Conformational Complexity and Chameleonicity Journal of Chemical Information and Modeling (2021) doi |
| Identification of Novel CD39 Inhibitors Based on Virtual Screening and Enzymatic Assays Journal of Chemical Information and Modeling (2021) doi |
| Integrated Approach to Identify Selective PTP1B Inhibitors Targeting the Allosteric Site Journal of Chemical Information and Modeling (2021) doi |
| FEPrepare: A Web-Based Tool for Automating the Setup of Relative Binding Free Energy Calculations Journal of Chemical Information and Modeling (2021) doi |
| A Decade of Indonesian Atmosphere in Computer-Aided Drug Design Journal of Chemical Information and Modeling (2021) doi |
| Strengths and Weaknesses of Docking Simulations in the SARS-CoV-2 Era: the Main Protease (Mpro) Case Study Journal of Chemical Information and Modeling (2021) doi |
| Large-Scale Membrane Permeability Prediction of Cyclic Peptides Crossing a Lipid Bilayer Based on Enhanced Sampling Molecular Dynamics Simulations Journal of Chemical Information and Modeling (2021) doi |
| Reconstruction of the Fas-Based Death-Inducing Signaling Complex (DISC) Using a Protein–Protein Docking Meta-Approach Journal of Chemical Information and Modeling (2021) doi |
| Data-Driven Ensemble Docking to Map Molecular Interactions of Steroid Analogs with Hepatic Organic Anion Transporting Polypeptides Journal of Chemical Information and Modeling (2021) doi |
| Analysis of the Binding Sites on BAX and the Mechanism of BAX Activators through Extensive Molecular Dynamics Simulations Journal of Chemical Information and Modeling (2021) doi |
| Lean-Docking: Exploiting Ligands’ Predicted Docking Scores to Accelerate Molecular Docking Journal of Chemical Information and Modeling (2021) doi |
| AUTOSTERE: Systematic Search for Scaffold Replacement Opportunities within Structural Databases Journal of Chemical Information and Modeling (2021) doi |
| Identification of Phelligridin-Based Compounds as Novel Human CD73 Inhibitors Journal of Chemical Information and Modeling (2021) doi |
| Machine Learning Models to Predict Inhibition of the Bile Salt Export Pump Journal of Chemical Information and Modeling 61 (2) (2021) 587-602 doi |
| Identification of Cryptic Binding Sites Using MixMD with Standard and Accelerated Molecular Dynamics Journal of Chemical Information and Modeling (2021) doi |
| Efficient In Silico Saturation Mutagenesis of a Member of the Caspase Protease Family Journal of Chemical Information and Modeling (2021) doi |
| Bringing Structural Implications and Deep Learning-Based Drug Identification for KRAS Mutants Journal of Chemical Information and Modeling (2021) doi |
| FMODB: The World’s First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method Journal of Chemical Information and Modeling (2021) doi |
| General Purpose Structure-Based Drug Discovery Neural Network Score Functions with Human-Interpretable Pharmacophore Maps Journal of Chemical Information and Modeling (2021) doi |
| Characterization of novel heterocyclic compounds based on 4-aryl-4H-chromene scaffold as anticancer agents: Design, synthesis, antiprofilerative activity against resistant cancer cells, dual β-tubulin/c-Src inhibition, cell cycle arrest and apoptosis induction Bioorganic Chemistry (2021) 105591 doi |
| Synthesis, anticancer evaluation and molecular docking of new benzothiazole scaffolds targeting FGFR-1 Bioorganic Chemistry (2021) 105504 doi |
| Discovery of N-(1,3,4-thiadiazol-2-yl)benzamide derivatives containing a 6,7-methoxyquinoline structure as novel EGFR/HER-2 dual-target inhibitors against cancer growth and angiogenesis Bioorganic Chemistry (2021) 105469 doi |
| Design, synthesis and mechanistic study of novel diarylpyrazole derivatives as anti-inflammatory agents with reduced cardiovascular side effects Bioorganic Chemistry 116 (2021) 105394 doi |
| A novel method to produce synthetic murine CXCL10 for efficient screening of functional variants Bioorganic Chemistry 116 (2021) 105376 doi |
| Design and synthesis of novel pyridopyrimidine derivatives with anchoring non-coplanar aromatic extensions of EGFR inhibitory activity Bioorganic Chemistry 116 (2021) 105318 doi |
| Anticancer profile and anti-inflammatory effect of new N-(2-((4-(1,3-diphenyl-1H-pyrazol-4-yl)pyridine sulfonamide derivatives Bioorganic Chemistry (2021) 105424 doi |
| Continuous Sirtuin/HDAC (histone deacetylase) activity assay using thioamides as PET (Photoinduced Electron Transfer) -based fluorescence quencher Bioorganic Chemistry (2021) 105425 doi |
| Synthesis, biological evaluation and molecular docking of new sulfonamide-based indolinone derivatives as multitargeted kinase inhibitors against leukemia Bioorganic Chemistry (2021) 105421 doi |
| Synthesis, biological evaluation, and molecular docking studies of deoxygenated C-glycosides as LpxC inhibitors Bioorganic Chemistry (2021) 105403 doi |
| Synthesis, in vitro anticancer activity and in silico studies of certain pyrazole-based derivatives as potential inhibitors of cyclin dependent kinases (CDKs) Bioorganic Chemistry (2021) 105347 doi |
| Double-edged Swords: Diaryl Pyrazoline Thiazolidinediones Synchronously Targeting Cancer Epigenetics and Angiogenesis Bioorganic Chemistry (2021) 105350 doi |
| The design, synthesis and cellular imaging of a tumor-anchored, potent and cell-permeable BRD4-targeted fluorescent ligands Bioorganic Chemistry 114 (2021) 105120 doi |
| Biological Evaluation and Synthesis of Calcitroic Acid Bioorganic Chemistry (2021) 105310 doi |
| Discovery of a series of 5-phenyl-2-furan derivatives containing 1,3-thiazole moiety as potent Escherichia coli β-glucuronidase inhibitors Bioorganic Chemistry (2021) 105306 doi |
| Transforming Type II to Type I c-Met kinase inhibitors via combined scaffold hopping and structure-guided synthesis of new series of 1,3,4-thiadiazolo[2,3-c]-1,2,4-triazin-4-one derivatives Bioorganic Chemistry (2021) 105304 doi |
| Synthesis, Molecular Docking, and Evaluation of Antibacterial Activity of 1,2,4-Triazole-Norfloxacin Hybrids Bioorganic Chemistry (2021) 105270 doi |
| Semicarbazones, thiosemicarbazone, thiazole and oxazole analogues as monoamine oxidase inhibitors: Synthesis, characterization, biological evaluation, molecular docking, and kinetic studies Bioorganic Chemistry (2021) 105209 doi |
| Pyridazinones containing dithiocarbamoyl moieties as a new class of selective MAO-B inhibitors Bioorganic Chemistry (2021) 105203 doi |
| Synthesis, in vitro antiurease, in vivo antinematodal activity of quinoline analogs and their in-silico study Bioorganic Chemistry (2021) 105199 doi |
| Design, synthesis, and biological evaluation of novel FXR agonists based on auraptene Bioorganic Chemistry (2021) 105198 doi |
| Discovery of Small Molecule Acting as Multitarget Inhibitor of Colorectal Cancer by Simultaneous Blocking of the Key COX-2, 5-LOX and PIM-1 Kinase Enzymes Bioorganic Chemistry (2021) 105171 doi |
| Discovery of 4-Benzyloxy and 4-(2-Phenylethoxy) Chalcone Fibrate Hybrids as Novel PPARα Agonists with Anti-hyperlipidemic and Antioxidant Activities: Design, Synthesis0020and in Vitro/in Vivo Biological Evaluation Bioorganic Chemistry (2021) 105170 doi |
| N-(3-cyano-1H-indol-5-yl)isonicotinamide and N-(3-cyano-1H-indol-5-yl)-1H-benzo[d]imidazole-5-carboxamide derivatives:novel amide-based xanthine oxidase inhibitors Bioorganic Chemistry (2021) 105181 doi |
| Novel Thienopyrimidine-Aminothiazole Hybrids: Design, Synthesis, Antibacterial Screening, Anticancer activity, Effects on Cell Cycle Profile, Caspase-3 Mediated Apoptosis and VEGFR-2 Inhibition Bioorganic Chemistry (2021) 105137 doi |
| Optimization of pyrazole-based compounds with 1,2,4-triazole-3-thiol moiety as selective COX-2 inhibitors cardioprotective drug candidates: Design, synthesis, cyclooxygenase inhibition, anti-inflammatory, ulcerogenicity, cardiovascular evaluation, and molecular modeling studies Bioorganic Chemistry (2021) 105122 doi |
| New pyrimidine and pyrazole-based compounds as potential EGFR inhibitors: synthesis, anticancer, antimicrobial evaluation and computational studies Bioorganic Chemistry (2021) 105078 doi |
| Novel thienopyrimidine analogues as potential metabotropic glutamate receptors inhibitors and anticancer activity : Synthesis, In-vitro , In-silico, and SAR approaches Bioorganic Chemistry (2021) 104729 doi |
| 3,7-Bis-Benzylidene Hydrazide Ciprofloxacin Derivatives as Promising Antiproliferative dual TOP I & TOP II Isomerases Inhibitors Bioorganic Chemistry (2021) 104698 doi |
| Design, synthesis and in silico insights of new 7,8-disubstituted-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione derivatives with potent anticancer and multi-kinase inhibitory activities Bioorganic Chemistry 107 (2021) 104569 doi |
| Encoding mu-opioid receptor biased agonism with interaction fingerprints Journal of Computer-Aided Molecular Design (2021) doi |
| In silico identification of noncompetitive inhibitors targeting an uncharacterized allosteric site of falcipain-2 Journal of Computer-Aided Molecular Design (2021) doi |
| In silico modeling of PAX8–PPARγ fusion protein in thyroid carcinoma: influence of structural perturbation by fusion on ligand-binding affinity Journal of Computer-Aided Molecular Design (2021) doi |
| Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representations Journal of Computer-Aided Molecular Design (2021) doi |
| Phytochemical Profiling, In Vitro and In Silico Anti-Microbial and Anti-Cancer Activity Evaluations and Staph GyraseB and h-TOP-IIβ Receptor-Docking Studies of Major Constituents of Zygophyllum coccineum L. Aqueous-Ethanolic Extract and Its Subsequent Fractions: An Approach to Validate Traditional Phytomedicinal Knowledge Molecules 26 (3) (2021) doi |
| Design, Synthesis, Molecular Docking, and Tumor Resistance Reversal Activity Evaluation of Matrine Derivative with Thiophene Structure Molecules 26 (2) (2021) doi |
| 5-Methoxybenzothiophene-2-Carboxamides as Inhibitors of Clk1/4: Optimization of Selectivity and Cellular Potency Molecules 26 (4) (2021) doi |
| A New CDK2 Inhibitor with 3-Hydrazonoindolin-2-One Scaffold Endowed with Anti-Breast Cancer Activity: Design, Synthesis, Biological Evaluation, and In Silico Insights Molecules 26 (2) (2021) doi |
| Establishing an Analogue Based In Silico Pipeline in the Pursuit of Novel Inhibitory Scaffolds against the SARS Coronavirus 2 Papain-Like Protease Molecules 26 (4) (2021) doi |
| Oxazinethione Derivatives as a Precursor to Pyrazolone and Pyrimidine Derivatives: Synthesis, Biological Activities, Molecular Modeling, ADME, and Molecular Dynamics Studies Molecules 26 (18) (2021) doi |
| Synthesis of Computationally Designed 2,5(6)-Benzimidazole Derivatives via Pd-Catalyzed Reactions for Potential E. coli DNA Gyrase B Inhibition Molecules 26 (5) (2021) doi |
| Identification of DNA Methyltransferase-1 Inhibitor for Breast Cancer Therapy through Computational Fragment-Based Drug Design Molecules 26 (2) (2021) doi |
| N-phenyl-6-chloro-4-hydroxy-2-quinolone-3-carboxamides: Molecular Docking, Synthesis, and Biological Investigation as Anticancer Agents Molecules 26 (1) (2021) doi |
| MetaTREE, a Novel Database Focused on Metabolic Trees, Predicts an Important Detoxification Mechanism: The Glutathione Conjugation Molecules 26 (7) (2021) doi |
| Quantum Chemical Microsolvation by Automated Water Placement Molecules 26 (6) (2021) doi |
| A Novel Dual Drug Approach That Combines Ivermectin and Dihydromyricetin (DHM) to Reduce Alcohol Drinking and Preference in Mice Molecules 26 (6) (2021) doi |
| Identification of Potential SARS-CoV-2 Main Protease and Spike Protein Inhibitors from the Genus Aloe: An In Silico Study for Drug Development Molecules 26 (6) (2021) doi |
| Fast Identification of Adverse Drug Reactions (ADRs) of Digestive and Nervous Systems of Organic Drugs by In Silico Models Molecules 26 (4) (2021) doi |
| Synthesis of Highly Potent Anti-Inflammatory Compounds (ROS Inhibitors) from Isonicotinic Acid Molecules 26 (5) (2021) doi |
| Microwave-Assisted Synthesis of (Piperidin-1-yl)quinolin-3-yl)methylene)hydrazinecarbothioamides as Potent Inhibitors of Cholinesterases: A Biochemical and In Silico Approach Molecules 26 (3) (2021) doi |
| 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-ones Designed by a “Cut and Glue” Strategy Are Dual Aurora A/VEGF-R Kinase Inhibitors Molecules 26 (6) (2021) doi |
| The Alkaloid-Enriched Fraction of Pachysandra terminalis (Buxaceae) Shows Prominent Activity against Trypanosoma brucei rhodesiense Molecules 26 (3) (2021) doi |
| Naturally Available Flavonoid Aglycones as Potential Antiviral Drug Candidates against SARS-CoV-2 Molecules 26 (21) (2021) doi |
| 5-Aryl-1-Arylideneamino-1H-Imidazole-2(3H)-Thiones: Synthesis and In Vitro Anticancer Evaluation Molecules 26 (6) (2021) doi |
| In Silico and In Vitro Analysis of Major Cannabis-Derived Compounds as Fatty Acid Amide Hydrolase Inhibitors Molecules 26 (1) (2021) doi |
| Synthesis and Biological Evaluation of Bicalutamide Analogues for the Potential Treatment of Prostate Cancer Molecules 26 (1) (2021) doi |
| Structure-Based Virtual Screening Identifies Multiple Stable Binding Sites at the RecA Domains of SARS-CoV-2 Helicase Enzyme Molecules 26 (5) (2021) doi |
| Augmenting structure-based design with experimental protein-ligand interaction data: molecular recognition, interactive visualization and rescoring ChemMedChem n/a (n/a) (2021) doi |
| A structure-based engineering approach to abrogate pre-existing antibody binding to biotherapeutics PLOS ONE 16 (7) (2021) e0254944 doi |
| Subtractive genomics and molecular docking approach to identify drug targets against Stenotrophomonas maltophilia PLOS ONE 16 (12) (2021) e0261111 doi |
| Acetylcholine esterase inhibitory activity of green synthesized nanosilver by naphthopyrones isolated from marine-derived Aspergillus niger PLOS ONE 16 (9) (2021) e0257071 doi |
| The ubiquinone synthesis pathway is a promising drug target for Chagas disease PLOS ONE 16 (2) (2021) e0243855 doi |
| An influenza HA stalk reactive polymeric IgA antibody exhibits anti-viral function regulated by binary interaction between HA and the antibody PLOS ONE 16 (1) (2021) e0245244 doi |
| Computational drug repurposing strategy predicted peptide-based drugs that can potentially inhibit the interaction of SARS-CoV-2 spike protein with its target (humanACE2) PLOS ONE 16 (1) (2021) e0245258 doi |
| Phylogenetic analyses, protein modeling and active site prediction of two pathogenesis related (PR2 and PR3) genes from bread wheat PLOS ONE 16 (9) (2021) e0257392 doi |
| SARS-CoV-2 uses major endothelial integrin αvβ3 to cause vascular dysregulation in-vitro during COVID-19 PLOS ONE 16 (6) (2021) e0253347 doi |
| Chemical and biological investigations of Limonium axillare reveal mechanistic evidence for its antidiabetic activity PLOS ONE 16 (8) (2021) e0255904 doi |
| New sulphonamide pyrolidine carboxamide derivatives: Synthesis, molecular docking, antiplasmodial and antioxidant activities PLOS ONE 16 (2) (2021) e0243305 doi |
| Increased elastase sensitivity and decreased intramolecular interactions in the more transmissible 501Y.V1 and 501Y.V2 SARS-CoV-2 variants’ spike protein–an in silico analysis PLOS ONE 16 (5) (2021) e0251426 doi |
| In Silico Drug Designing for ala438 Deleted Ribosomal Protein S1 (RpsA) on the Basis of the Active Compound Zrl15 ACS Omega (2021) doi |
| Pharmacophore-Based Virtual Screening and Molecular Dynamics Simulation for Identification of a Novel DNA Gyrase B Inhibitor with Benzoxazine Acetamide Scaffold ACS Omega (2021) doi |
| Structure-Based Epitope Design: Toward a Greater Antibody–SARS-CoV-2 RBD Affinity ACS Omega (2021) doi |
| Synthesis, Biological, and Molecular Docking Studies on 4,5,6,7-Tetrahydrobenzo[b]thiophene Derivatives and Their Nanoparticles Targeting Colorectal Cancer ACS Omega (2021) doi |
| Antidiabetic Activity of Ficusonolide, a Triterpene Lactone from Ficus foveolata (Wall. ex Miq.): In Vitro, In Vivo, and In Silico Approaches ACS Omega (2021) doi |
| Synthesis, Characterization, and Photocatalytic, Bactericidal, and Molecular Docking Analysis of Cu–Fe/TiO2 Photocatalysts: Influence of Metallic Impurities and Calcination Temperature on Charge Recombination ACS Omega (2021) doi |
| Prediction Model of Clearance by a Novel Quantitative Structure–Activity Relationship Approach, Combination DeepSnap-Deep Learning and Conventional Machine Learning ACS Omega (2021) doi |
| Styracifoline from the Vietnamese Plant Desmodium styracifolium: A Potential Inhibitor of Diabetes-Related and Thrombosis-Based Proteins ACS Omega (2021) doi |
| Substituted Benzimidazole Analogues as Potential α-Amylase Inhibitors and Radical Scavengers ACS Omega (2021) doi |
| Apoptosome Formation through Disruption of the K192-D616 Salt Bridge in the Apaf-1 Closed Form ACS Omega (2021) doi |
| Phenolic Profiling and Therapeutic Potential of Certain Isolated Compounds from Parkia roxburghii against AChE Activity as well as GABAA α5, GSK-3β, and p38α MAP-Kinase Genes ACS Omega (2021) doi |
| Synthesis and Biological Evaluation of Thiazole-Based Derivatives as Potential Acetylcholinesterase Inhibitors ACS Omega (2021) doi |
| Symmetry–Binding Correlations of Crown Ether Complexes with Li+ and Na+ ACS Omega (2021) doi |
| Molecular Dynamics Study of Conformational Changes of Tankyrase 2 Binding Subsites upon Ligand Binding ACS Omega (2021) doi |
| In Vivo and In Silico Studies of Flavonoids Isolated from Pistacia integerrima as Potential Antidiarrheal Agents ACS Omega (2021) doi |
| Isolation, Biological Evaluation, and Molecular Docking Studies of Compounds from Sophora mollis (Royle) Graham Ex Baker ACS Omega (2021) doi |
| N-Aryl-3,4-dihydroisoquinoline Carbothioamide Analogues as Potential Urease Inhibitors ACS Omega (2021) doi |
| Binding of Per- and Polyfluoro-alkyl Substances to Peroxisome Proliferator-Activated Receptor Gamma ACS Omega (2021) doi |
| Cyclobutanone Inhibitor of Cobalt-Functionalized Metallo-γ-Lactonase AiiA with Cyclobutanone Ring Opening in the Active Site ACS Omega (2021) doi |
| Exploring the Effect of Cyclization of Histamine H1 Receptor Antagonists on Ligand Binding Kinetics ACS Omega (2021) doi |
| Synthesis, Hemolytic Studies, and In Silico Modeling of Novel Acefylline–1,2,4-Triazole Hybrids as Potential Anti-cancer Agents against MCF-7 and A549 ACS Omega (2021) doi |
| Design, Synthesis, Anticancer Evaluation, Enzymatic Assays, and a Molecular Modeling Study of Novel Pyrazole–Indole Hybrids ACS Omega (2021) doi |
| Synthesis and Anti-Pancreatic Cancer Activity Studies of Novel 3-Amino-2-hydroxybenzofused 2-Phospha-γ-lactones ACS Omega (2021) doi |
| Discovery of Novel CCR5 Ligands as Anticolorectal Cancer Agents by Sequential Virtual Screening ACS Omega (2021) doi |
| Antibacterial, Antifungal, Antioxidant, and Docking Studies of Potential Dinaphthodiospyrols from Diospyros lotus Linn Roots ACS Omega (2021) doi |
| Synthesis and Cytotoxic Activity of Novel Metal Complexes Derived from Methyl-3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanoate as Potential CDK8 Kinase Inhibitors ACS Omega (2021) doi |
| Novel 4-Oxoquinazoline-Based N-Hydroxypropenamides as Histone Deacetylase Inhibitors: Design, Synthesis, and Biological Evaluation ACS Omega (2021) doi |
| Indole-3-acetamides: As Potential Antihyperglycemic and Antioxidant Agents; Synthesis, In Vitro α-Amylase Inhibitory Activity, Structure–Activity Relationship, and In Silico Studies ACS Omega (2021) doi |
| In Vivo Antinociceptive, Muscle Relaxant, Sedative, and Molecular Docking Studies of Peshawaraquinone Isolated from Fernandoa adenophylla (Wall. ex G. Don) Steenis ACS Omega (2021) doi |
| Design, synthesis, molecular modeling, and antimicrobial potential of novel 3-[(1H-pyrazol-3-yl)imino]indolin-2-one derivatives as DNA gyrase inhibitors Archiv der Pharmazie n/a (n/a) (2021) e2100266 doi |
| Green synthesis of novel antifungal 1,2,4-triazoles effective against γ-irradiated Candida parapsilosis Archiv der Pharmazie n/a (n/a) (2021) e2100287 doi |
| Design, synthesis, and evaluation of novel (E)-N'-(3-allyl-2-hydroxy)benzylidene-2-(4-oxoquinazolin-3(4H)-yl)acetohydrazides as antitumor agents Archiv der Pharmazie n/a (n/a) (2021) e2100216 doi |
| Pharmacophore-linked pyrazolo[3,4-d]pyrimidines as EGFR-TK inhibitors: Synthesis, anticancer evaluation, pharmacokinetics, and in silico mechanistic studies Archiv der Pharmazie n/a (n/a) (2021) e2100258 doi |
| New functionalized 6-thienylpyrimidine-5-carbonitriles as antiproliferative agents against human breast cancer cells Archiv der Pharmazie n/a (n/a) (2021) e2100177 doi |
| Design, synthesis, and pharmacological characterization of some 2-substituted-3-phenyl-quinazolin-4(3H)-one derivatives as phosphodiesterase inhibitors Archiv der Pharmazie n/a (n/a) (2021) e2100051 doi |
| Design and synthesis of hydrazinecarbothioamide sulfones as potential antihyperglycemic agents Archiv der Pharmazie n/a (n/a) (2021) e2000336 doi |
| Synthesis, Characterization, Antioxidant, Antileishmanial, Anticancer, DNA and Theoretical SARS-CoV-2 Interaction Studies of Copper(II) Carboxylate Complexes Journal of Molecular Structure (2021) 132308 doi |
| In Silico Study to Identify New Monoamine Oxidase Type A (MAO-A) Selective Inhibitors from Natural Source by Virtual Screening and Molecular Dynamics Simulation Journal of Molecular Structure (2021) 132244 doi |
| Novel piperazine based compounds as potential inhibitors for SARS-CoV-2 Protease Enzyme: Synthesis and molecular docking study Journal of Molecular Structure 1245 (2021) 131020 doi |
| Novel Copper Nano-complex Based on Tetraazamacrocyclic Backbone: Template Synthesis, Structural Elucidation, Cytotoxic, DNA Binding and Molecular Docking Studies Journal of Molecular Structure (2021) 132021 doi |
| Prodrugs of Sulfacetamide: Synthesis, X-Ray structure, Hirshfeld Analysis, Antibacterial Assessment, and Docking Studies Journal of Molecular Structure (2021) 132017 doi |
| Synthesis, Molecular docking, Molecular Dynamic, Quantum calculation, and Antibacterial Activity of New Schiff base-metal Complexes Journal of Molecular Structure (2021) 131915 doi |
| Synthesis, anti-proliferative activity, gene expression, docking and DFT investigation of novel Pyrazol-1-yl-thiazol-4(5H)-one derivatives Journal of Molecular Structure (2021) 131945 doi |
| Synthesis of novel 1,2,3-triazole based acridine and benzothiazole scaffold N-glycosides with anti-proliferative activity, docking studies, and comparative computational studies Journal of Molecular Structure (2021) 131941 doi |
| Ferrocenylimine-based homoleptic metal(II) complexes: Theoretical, biocompatibility, in vitro anti-proliferative, and in silico molecular docking and pharmacokinetics studies Journal of Molecular Structure (2021) 131905 doi |
| Identification of 1,3-thiazinan-4-one urea-Based Derivatives as Potent FLT3/VEGFR2 Dual Inhibitors for the Treatment of Acute Myeloid Leukemia Journal of Molecular Structure (2021) 131862 doi |
| Synthesis, crystal and molecular structure, DFT, vibrational spectroscopic, hirshfeld surfaces analyses and molecular docking of a novel compound N-(3-((1-(5-bromo-2-(pyrrolidin-1-yl)phenyl)-5- oxo-[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl)methyl)phenyl)- 2-thiomorpholinoacetamide Journal of Molecular Structure (2021) 131796 doi |
| Synthesis, bioinformatics and biological evaluation of novel α-aminophosphonates as antibacterial agents: DFT, Molecular Docking and ADME/T Studies Journal of Molecular Structure (2021) 131635 doi |
| Mono- and bimetallic complexes of pyrazolone based ligand: synthesis, characterization, antitumor and molecular docking studies Journal of Molecular Structure (2021) 131607 doi |
| Preparation, spectroscopic characterization and antitumor-antimicrobial studies of some Schiff base transition and inner transition mixed ligand complexes Journal of Molecular Structure (2021) 131612 doi |
| Design, synthesis and biological evaluation of novel thiohydantoin derivatives as antiproliferative agents: A combined experimental and theoretical assessments Journal of Molecular Structure (2021) 131574 doi |
| Discovery of Triaromatic Flexible Agents Bearing 1,2,3-Triazole with Selective and PotentAnti-breast Cancer Activity and CDK9 Inhibition Supported by Molecular Dynamics Journal of Molecular Structure (2021) 131568 doi |
| Synthesis, antibacterial, antioxidant, and molecular docking studies of 6-methylpyrimidin-4(3H)-one and oxo-1,2,4-triazolo[4,3-a]pyrimidine derivatives Journal of Molecular Structure (2021) 131551 doi |
| Synthesis of 1,4-dihydropyrano[2,3-c]pyrazole derivatives and exploring molecular and cytotoxic properties based on DFT and molecular docking studies Journal of Molecular Structure (2021) 131555 doi |
| Discovery of Tetrahydro-β-carboline- and Indole-based Derivatives as Promising Phosphodiesterase-4 Inhibitors: Synthesis, Biological Evaluation, and Molecular Modeling Studies Journal of Molecular Structure (2021) 131491 doi |
| Potential bacterial biofilm, MRSA, and DHFR inhibitors based on new morpholine-linked chromene-thiazole hybrids: One-pot synthesis and in silico study Journal of Molecular Structure (2021) 131476 doi |
| Recent Advancements and Developments in Search of Anti- tuberculosis Agents: A Quinquennial Update and Future Directions Journal of Molecular Structure (2021) 131473 doi |
| Isomeric nitro substituted symmetrical benzamides: Crystal Structures, Hirshfeld surface analysis, 3D energy frameworks, DNA binding and cell line studies Journal of Molecular Structure (2021) 131396 doi |
| Molecular modeling and antioxidant evaluation of new di-2-thienyl ketones festooned with thiazole or pyridine moiety Journal of Molecular Structure (2021) 131287 doi |
| Design, synthesis, anticancer evaluation and molecular docking study of novel 2,4-dichlorophenoxymethyl-based derivatives linked to nitrogenous heterocyclic ring systems as potential CDK-2 inhibitors Journal of Molecular Structure (2021) 131285 doi |
| Representative Feature Selection of Molecular Descriptors in QSAR Modeling Journal of Molecular Structure (2021) 131249 doi |
| Improved antifungal activity and reduced aquatic toxicity of fludioxonil by complexation with β-cyclodextrin Journal of Molecular Structure (2021) 131167 doi |
| Pharmacophore screening, molecular docking, ADMET prediction and MD simulations for identification of ALK and MEK potential dual inhibitors Journal of Molecular Structure (2021) 131066 doi |
| Alkyl 2-(2-(arylidene)alkylhydrazinyl)thiazole-4-carboxylates: Synthesis, Acetyl cholinesterase inhibition and docking studies Journal of Molecular Structure (2021) 131063 doi |
| Synthesis, in-vitro and in-silico studies of triazinoindole bearing bis-Schiff base as β-glucuronidase inhibitors Journal of Molecular Structure (2021) 131003 doi |
| Design synthesis and photophysical properties of a novel antitumor fluorescence agents Journal of Molecular Structure (2021) 130874 doi |
| One-pot strategy for thiazole tethered 7-ethoxy quinoline hybrids: synthesis and potential antimicrobial agents as dihydrofolate reductase (DHFR) inhibitors with molecular docking study Journal of Molecular Structure (2021) 130748 doi |
| Understanding the Guest Binding in the Cucurbit[7]uril Inclusion Complexes of CDK4/6 Inhibitors, Palbociclib, and Ribociclib from a Combined Experimental and Computational Study Journal of Molecular Structure (2021) 130637 doi |
| Enzyme Inhibition and Antioxidant Potential of New Synthesized Sulfonamides; Synthesis, Single Crystal and Molecular Docking Journal of Molecular Structure (2021) 130608 doi |
| Design, synthesis of new anti-inflammatory agents with a pyrazole core: COX-1/COX-2 inhibition assays, anti-inflammatory, ulcerogenic, histopathological, molecular Modeling, and ADME studies Journal of Molecular Structure (2021) 130554 doi |
| Synthesis and Investigation of Heterocyclic Systems as Pharmacological Agents with Conformational Study and Surface Activity Journal of Molecular Structure (2021) 130597 doi |
| Multi-Sensing Response, Molecular Docking, and Anticancer Activity of Donor–Acceptor Chalcone Containing Phenanthrene and Thiophene Moieties Journal of Molecular Structure (2021) 130581 doi |
| Design, Synthesis and Anti-inflammatory/Analgesic Evaluation of Novel Di-Substituted Urea Derivatives Bearing Diaryl-1,2,4-Triazole with Dual COX-2/sEH Inhibitory Activities Journal of Molecular Structure (2021) 130565 doi |
| In silico identification of RBD subdomain of spike protein from Pro322-Thr581 for applications in vaccine development against SARS-CoV2 Journal of Molecular Structure (2021) 130534 doi |
| A Theoretical Study on Structures of an Epigallocatechin-3-O-gallate/Caffeine Complex in Aqueous Solution Journal of Molecular Structure (2021) 130434 doi |
| Design, synthesis, antiproliferative evaluation, and molecular docking study of new quinoxaline derivatives as apoptotic inducers and EGFR inhibitors Journal of Molecular Structure (2021) 130317 doi |
| A New Insight into Non-covalent Interactions in 1,4-Disubstituted 1H-1,2,3-Triazole: Synthesis, X-ray structure, DFT calculations, in vitro Lipoxygenase Inhibition (LOX) and in silico Studies Journal of Molecular Structure (2021) 130283 doi |
| Host-Quest Inclusion Complex of Quinoxaline-1,4-Dioxide Derivative With 2-Hydroxypropyl-β-Cyclodextrin: Preparation, Characterization, and Antibacterial Activity Journal of Molecular Structure (2021) 130273 doi |
| Novel nanoparticle-size metal complexes derived from acyclovir. Spectroscopic characterization, thermal analysis, antitumor screening, and DNA cleavage, as well as 3D modeling, docking, and electrical conductivity studies Journal of Molecular Structure (2021) 130235 doi |
| Isatin-schiff's base and chalcone hybrids as chemically apoptotic inducers and EGFR inhibitors; design, synthesis, anti-proliferative activities and in silico evaluation Journal of Molecular Structure (2021) 130159 doi |
| Multicomponent Synthesis, DFT Calculations and Molecular Docking Studies of Novel Thiazolyl-Pyridazinones as Potential Antimicrobial Agents Against Antibiotic-Resistant Bacteria Journal of Molecular Structure (2021) 130180 doi |
| Syntheses, crystal structures, antioxidant, in silico DNA and SARS-CoV-2 interaction studies of triorganotin(IV) carboxylates Journal of Molecular Structure (2021) 130190 doi |
| Design and Synthesis of Thiobarbituric Acid Analogues as Potent Urease Inhibitors Journal of Molecular Structure (2021) 129959 doi |
| Characterizing the potentially neuronal acetylcholinesterase reactivity toward chiral pyraclofos: Enantioselective insights from spectroscopy, in silico docking, molecular dynamics simulation and per-residue energy decomposition studies Journal of Molecular Graphics and Modelling (2021) 108069 doi |
| Deciphering the Molecular Basis of the Kappa Opioid Receptor Selectivity: A Molecular Dynamics Study Journal of Molecular Graphics and Modelling (2021) 107940 doi |
| Structural insights from an in silico molecular docking simulation of complement component 3a receptor 1 with an antagonist Journal of Molecular Graphics and Modelling (2021) 107914 doi |
| In silico approach for Post-SELEX DNA aptamers: A Mini-Review Journal of Molecular Graphics and Modelling (2021) 107872 doi |
| Scrutinizing the Feasibility of Nonionic Surfactants to Form Isotropic Bicelles of Curcumin: a Potential Antiviral Candidate Against COVID-19 AAPS PharmSciTech 23 (1) (2021) 44 doi |
| Mechanistic Insights into a CDK9 Inhibitor Via Orthogonal Proteomics Methods ACS Chemical Biology (2021) doi |
| Selective Neutral pH Inhibitor of Cathepsin B Designed Based on Cleavage Preferences at Cytosolic and Lysosomal pH Conditions ACS Chemical Biology (2021) doi |
| Identifying the Cellular Target of Cordyheptapeptide A and Synthetic Derivatives ACS Chemical Biology (2021) doi |
| Real-Time Monitoring of Human Guanine Deaminase Activity by an Emissive Guanine Analog ACS Chemical Biology (2021) doi |
| Targeting a Cryptic Pocket in a Protein–Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface ACS Chemical Biology (2021) doi |
| Accelerated Molecular Dynamics to Explore the Binding of Transition Metals to Amyloid-β ACS Chemical Neuroscience (2021) doi |
| Structural Modification, In Vitro, In Vivo, Ex Vivo, and In Silico Exploration of Pyrimidine and Pyrrolidine Cores for Targeting Enzymes Associated with Neuroinflammation and Cholinergic Deficit in Alzheimer’s Disease ACS Chemical Neuroscience (2021) doi |
| Tetrahydropalmatine Regulates BDNF through TrkB/CAM Interaction to Alleviate the Neurotoxicity Induced by Methamphetamine ACS Chemical Neuroscience (2021) doi |
| Domain-Independent Inhibition of CBP/p300 Attenuates α-Synuclein Aggregation ACS Chemical Neuroscience (2021) doi |
| “Photo-Rimonabant”: Synthesis and Biological Evaluation of Novel Photoswitchable Molecules Derived from Rimonabant Lead to a Highly Selective and Nanomolar “Cis-On” CB1R Antagonist ACS Chemical Neuroscience (2021) doi |
| Novel Potent Dopamine–Norepinephrine and Triple Reuptake Uptake Inhibitors Based on Asymmetric Pyran Template and Their Molecular Interactions with Monoamine Transporters ACS Chemical Neuroscience (2021) doi |
| Predicting Multi-Interfacial Binding Mechanisms of NLRP3 and ASC Pyrin Domains in Inflammasome Activation ACS Chemical Neuroscience (2021) doi |
| Probing the Surface of a Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments ACS Infectious Diseases (2021) doi |
| A Long Residence Time Enoyl-Reductase Inhibitor Explores an Extended Binding Region with Isoenzyme-Dependent Tautomer Adaptation and Differential Substrate-Binding Loop Closure ACS Infectious Diseases (2021) doi |
| Selective Permeabilization of Gram-Negative Bacterial Membranes Using Multivalent Peptide Constructs for Antibiotic Sensitization ACS Infectious Diseases (2021) doi |
| Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction ACS Medicinal Chemistry Letters (2021) doi |
| A Putative Single-Photon Emission CT Imaging Tracer for Erythropoietin-Producing Hepatocellular A2 Receptor ACS Medicinal Chemistry Letters (2021) doi |
| Discovery of Irbesartan Derivatives as BLT2 Agonists by Virtual Screening ACS Medicinal Chemistry Letters (2021) doi |
| Cell Permeability of Isomeric Macrocycles: Predictions and NMR Studies ACS Medicinal Chemistry Letters (2021) doi |
| Semisynthesis and Biological Evaluation of Platencin Thioether Derivatives: Dual FabF and FabH Inhibitors against MRSA ACS Medicinal Chemistry Letters (2021) doi |
| Discovery of Hydroxyamidine Derivatives as Highly Potent, Selective Indoleamine-2,3-dioxygenase 1 Inhibitors ACS Medicinal Chemistry Letters (2021) doi |
| Random Forest Model Prediction of Compound Oral Exposure in the Mouse ACS Pharmacology & Translational Science (2021) doi |
| “Turn-On” Quinoline-Based Fluorescent Probe for Selective Imaging of Tau Aggregates in Alzheimer’s Disease: Rational Design, Synthesis, and Molecular Docking ACS Sensors (2021) doi |
| Design of Spherical Crystallization of Active Pharmaceutical Ingredients via a Highly Efficient Strategy: From Screening to Preparation ACS Sustainable Chemistry & Engineering (2021) doi |
| Molecular docking simulations of hemoglobin with acrylamide and its interference compounds in coffee sample: A preliminary study of biosensor application AIP Conference Proceedings 2370 (1) (2021) 020033 doi |
| Microwave-assisted synthesis of a fluorinated pyrazoline, in silico study and in vitro cytotoxic evaluation against HeLa cell line AIP Conference Proceedings 2331 (1) (2021) 040014 doi |
| Small molecule targeting amyloid fibrils inhibits Streptococcus mutans biofilm formation AMB Express 11 (1) (2021) 171 doi |
| Discovery of Macrolide Antibiotics Effective against Multi-Drug Resistant Gram-Negative Pathogens Accounts of Chemical Research (2021) doi |
| Structural analysis of the sulfatase AmAS from Akkermansia muciniphila Acta Crystallographica Section D 77 (12) (2021) 1614-1623 doi |
| Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking Acta Crystallographica Section D 77 (9) (2021) doi |
| XANTHINE OXIDASE INHIBITORY PROPERTIES OF 1,2,3,4-TETRAHYDROISOQUINOLINE DERIVATIVES Acta Medica Medianae 60 (2021) 48-55 doi |
| Computer-aided approaches reveal trihydroxychroman and pyrazolone derivatives as potential inhibitors of SARS-CoV-2 virus main protease Acta Pharm. 71 (2021) 325-333 doi |
| Atractylenolide-I covalently binds to CYP11B2, selectively inhibits aldosterone synthesis, and improves hyperaldosteronism Acta Pharmaceutica Sinica B (2021) doi |
| Super-sensitive bifunctional nanoprobe: Self-assembly of peptide-driven nanoparticles demonstrating tumor fluorescence imaging and therapy Acta Pharmaceutica Sinica B (2021) doi |
| Identification of HMGCR as the anticancer target of physapubenolide against melanoma cells by in silico target prediction Acta Pharmacologica Sinica (2021) doi |
| Protein Engineering of D-Succinylase from Cupriavidus sp. for D-Amino Acid Synthesis and the Structural Implications Advanced Synthesis & Catalysis n/a (n/a) (2021) doi |
| Immunoinformatics based prediction of recombinant multi-epitope vaccine for the control and prevention of SARS-CoV-2 Alexandria Engineering Journal (2021) doi |
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| Rationalizing the unprecedented stereochemistry of an enzymatic nitrile synthesis through a combined computational and experimental approach Angewandte Chemie International Edition n/a (n/a) (2021) doi |
| New C2- and N3-Modified Thieno[2,3-d]Pyrimidine Conjugates with Cytotoxicity in the Nanomolar Range Anti-Cancer Agents in Medicinal Chemistry 21 (2021) 1-1 doi |
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| Gastro-Protective Effects of Albizia anthelmintica Leaf Extract on Indomethacin-Induced Gastric Ulcer in Wistar Rats: In Silico and In Vivo Studies Antioxidants 10 (2) (2021) doi |
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| Molecular epidemiology of antibiotic-resistant genes and potent inhibitors against TEM, CTX-M-14, CTX-M-15, and SHV-1 proteins of Escherichia coli in district Peshawar, Pakistan Saudi Journal of Biological Sciences (2021) doi |
| A sulfated polyphenols-rich extract from Sabal yapa exhibits antitumor activities in Ehrlich ascites carcinoma Saudi Journal of Biological Sciences (2021) doi |
| Cold-pressed raspberry seeds oil ameliorates high-fat diet triggered non-alcoholic fatty liver disease Saudi Pharmaceutical Journal (2021) doi |
| A polymeric approach toward resistance-resistant antimicrobial agent with dual-selective mechanisms of action Science Advances 7 (5) (2021) eabc9917 doi |
| Prefusion structure of human cytomegalovirus glycoprotein B and structural basis for membrane fusion Science Advances 7 (10) (2021) eabf3178 doi |
| Cork-in-bottle mechanism of inhibitor binding to mammalian complex I Science Advances 7 (20) (2021) eabg4000 doi |
| No ordinary proteins: Adsorption and molecular orientation of monoclonal antibodies Science Advances 7 (35) (2021) eabg2873 doi |
| Assessment of binding potencies of polychlorinated biphenyls and polybrominated diphenyl ethers with Baikal seal and mouse constitutive androstane receptors: Comparisons across species and congeners Science of The Total Environment (2021) 150631 doi |
| Design, Synthesis and Antibacterial Studies of Novel Cationic Amphipathic Cyclic Undecapeptides and Their Linear Counterparts against Virulent Bacterial Strains Scientia Pharmaceutica 89 (1) (2021) doi |
| Structure-based Virtual Screening and Molecular Dynamics Simulation Studies to Discover New SARS-CoV-2 Main Protease Inhibitors Scientific African (2021) e00970 doi |
| Selection of broad-spectrum aptamer and its application in fabrication of aptasensor for detection of aminoglycoside antibiotics residues in milk Sensors and Actuators B: Chemical (2021) 130959 doi |
| S19W, T27W, and N330Y mutations in ACE2 enhance SARS-CoV-2 S-RBD binding toward both wild-type and antibody-resistant viruses and its molecular basis Signal Transduction and Targeted Therapy 6 (1) (2021) 343 doi |
| Endogenous Stem Cell-Based In Situ Tissue Regeneration Using Electrostatically Interactive Hydrogel with a Newly Discovered Substance P Analog and VEGF-Mimicking Peptide Small n/a (n/a) (2021) 2103244 doi |
| Cytotoxic potential of Allium sativum L. roots and their green synthesized nanoparticles supported with metabolomics and molecular docking analyses South African Journal of Botany 142 (2021) 131-139 doi |
| Potent urease inhibition and in Silico docking study of four secondary metabolites isolated from Heterophragma adenophyllum Seem South African Journal of Botany 142 (2021) 201-205 doi |
| Computational Analysis of Plant-Derived Terpenes as α -glucosidase Inhibitors for the Discovery of Therapeutic Agents against Type 2 Diabetes Mellitus South African Journal of Botany (2021) doi |
| Docking-based virtual screening and identification of potential COVID-19 main protease inhibitors from brown algae South African Journal of Botany (2021) doi |
| Phytochemical profiling, In vitro antioxidant and identification of urease inhibitory metabolites from Erythrina suberosa flowers by GC-MS analysis and docking studies South African Journal of Botany (2021) doi |
| Phytochemical investigation of Amphilophium paniculatum; an underexplored Bignoniaceae species as a source of SARS-CoV-2 Mpro inhibitory metabolites: isolation, identification, and molecular docking study South African Journal of Botany (2021) doi |
| In vitro and in silico xanthine oxidase inhibitory potential of Benzofuran isolated from Viburnum grandiflorum Wall. Ex DC South African Journal of Botany (2021) doi |
| Antiglycation and enzyme inhibitory potential of salicylalazine isolated from Micromeria biflora (Buch.-Ham.ex D.Don) Benth South African Journal of Botany (2021) doi |
| Spectroscopic and computational investigation of the interaction between the new anticancer agent enasidenib and human serum albumin Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2021) 120790 doi |
| Characterizing the binding interactions of sodiumbenzoatewithlysozymeat the molecular level using multi-spectroscopy, ITC and modeling methods Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 263 (2021) 120213 doi |
| Azo-methoxy-calix[4]arene complexes with metal cations for chemical sensor applications: Characterization, QTAIM analyses and dispersion-corrected DFT- computations Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2021) 120242 doi |
| GATA-targeted compounds modulate cardiac subtype cell differentiation in dual reporter stem cell line Stem Cell Research & Therapy 12 (1) (2021) 190 doi |
| Bioactive Stigmastadienone from Isodon rugosus as potential anticholinesterase, α-glucosidase and COX/LOX inhibitor: In-vitro and molecular docking studies Steroids (2021) 108857 doi |
| Synthesis, Pharmacological Evaluation and Molecular Modelling Studies of Pregnenolone derivatives as Inhibitors of human dihydrofolate reductase Steroids (2021) 108801 doi |
| K-means clustering analysis, ADME/pharmacokinetic prediction, MEP, and molecular docking studies of potential cytotoxic agents Structural Chemistry (2021) doi |
| Improving computational modeling coupled with ion mobility-mass spectrometry data for efficient drug metabolite structural determination Structural Chemistry (2021) doi |
| Paratope states in solution improve structure prediction and docking Structure (2021) doi |
| Co-crystallization with diabodies: a case study for the introduction of synthetic symmetry Structure (2021) doi |
| Computational Insight into the Rope-Skipping Isomerization of Diarylether Cyclophanes Symmetry 13 (11) (2021) doi |
| Efficient synthesis of polysubstituted 1,5-benzodiazepinone dipeptide mimetics via an Ugi-4CR-Ullmann condensation sequence Synlett 0 (AAM) (2021) doi |
| Synthesis of agelastatin A and derivatives premised on a hidden symmetry element leading to analogs displaying anticancer activity Tetrahedron (2021) 132340 doi |
| Highly Regio- and Diastereoselective Synthesis of Bis-triazolines Tetrahedron (2021) 132119 doi |
| Combinatorial synthesis of new fluorescent scaffolds using click chemistry Tetrahedron Letters (2021) 153520 doi |
| Molecular insight into the outside-in activation of integrin αvβ3 by 24(S)-hydroxycholesterol The FASEB Journal 35 (S1) (2021) doi |
| Structural insights into the ligand recognition and catalysis of the key aminobutanoyltransferase CntL in staphylopine biosynthesis The FASEB Journal 35 (5) (2021) e21575 doi |
| Structural Insights and Characterization of a Novel Transmembrane Binding Site for Potential Allosteric Modulation of the Mu-opioid Receptor The FASEB Journal 35 (S1) (2021) doi |
| Acetylation of the influenza A virus polymerase subunit PA in the N-terminal domain positively regulates its endonuclease activity The FEBS Journal n/a (n/a) (2021) doi |
| Transmembrane protein 168 mutation reduces cardiomyocyte cell surface expression of Nav1.5 through αB-crystallin intracellular dynamics The Journal of Biochemistry (2021) doi |
| Hydration of methemoglobin studied by in silico modeling and dielectric spectroscopy The Journal of Chemical Physics 155 (1) (2021) 015101 doi |
| Identification of Functional Domains of CXCL14 Involved in High-Affinity Binding and Intracellular Transport of CpG DNA The Journal of Immunology (2021) ji2100030 doi |
| Diversity-Oriented Synthesis of Spiropyrrolo[1,2-a]isoquinoline Derivatives via Diastereoselective and Regiodivergent Three-Component 1,3-Dipolar Cycloaddition Reactions: In Vitro and in Vivo Evaluation of the Antidiabetic Activity of Rhodanine Analogues The Journal of Organic Chemistry (2021) doi |
| Synthesis of cis-Oriented Vicinal Diphenylethylenes through a Lewis Acid-Promoted Annulation of Oxotriphenylhexanoates The Journal of Organic Chemistry (2021) doi |
| Development of Methods for Convergent Synthesis of Chloroalkene Dipeptide Isosteres and Its Application The Journal of Organic Chemistry (2021) doi |
| Simulation of the Positive Inotropic Peptide S100A1ct in Aqueous Environment by Gaussian Accelerated Molecular Dynamics The Journal of Physical Chemistry B (2021) doi |
| Modification of the pH Dependence of Assembly of Yeast Cargo Receptor Emp47p Coiled-Coil Domains: Computational Design and Experimental Mutagenesis The Journal of Physical Chemistry B (2021) doi |
| Interaction Analysis on the SARS-CoV-2 Spike Protein Receptor Binding Domain Using Visualization of the Interfacial Electrostatic Complementarity The Journal of Physical Chemistry Letters (2021) 11267-11272 doi |
| Salt Mediated Modulation of Autolysis of Thermolysin-Like Proteinase, Salilysin, Isolated from a Moderate Halophile, Chromohalobacter salexigens DSM3043 The Protein Journal (2021) doi |
| Synthesis and Evaluation of the Acetylcholinesterase Inhibitory Activities of Some Flavonoids Derived from Naringenin The Scientific World Journal 2021 (2021) 4817900 doi |
| Synthesis and Evaluation of the Acetylcholinesterase Inhibitory Activities of Some Flavonoids Derived from Naringenin The Scientific World Journal 2021 (2021) 4817900 doi |
| Automated Construction and Optimization Combined with Machine Learning to Generate Pt(II) Methane C–H Activation Transition States Topics in Catalysis (2021) doi |
| The Repurposed ACE2 Inhibitors: SARS-CoV-2 Entry Blockers of Covid-19 Topics in Current Chemistry 379 (6) (2021) 40 doi |
| Bioactivity Profiling of Per- and Polyfluoroalkyl Substances (PFAS) Identifies Potential Toxicity Pathways Related to Molecular Structure Toxicology (2021) 152789 doi |
| Pharmacological postconditioning with sappanone A ameliorates myocardial ischemia reperfusion injury and mitochondrial dysfunction via AMPK-mediated mitochondrial quality control Toxicology and Applied Pharmacology 427 (2021) 115668 doi |
| S-(+)-pentedrone and R-(+)-methylone as the most oxidative and cytotoxic enantiomers to dopaminergic SH-SY5Y cells: Role of MRP1 and P-gp in cathinones enantioselectivity Toxicology and Applied Pharmacology (2021) 115442 doi |
| Structure-based molecular docking approach for identifying S‑formylglutathione hydrolase from Sphingobium chungbukense Toxicology and Environmental Health Sciences (2021) doi |
| The potential of phenolic acids in therapy against snakebites: A review Toxicon (2021) doi |
| Breaking androgen receptor addiction of prostate cancer by targeting different functional domains in the treatment of advanced disease Translational Oncology 14 (8) (2021) 101115 doi |
| Identification of HLA-A2-Restricted Mutant Epitopes from Neoantigens of Esophageal Squamous Cell Carcinoma Vaccines 9 (10) (2021) doi |
| Development of a SARS-CoV-2 Vaccine Candidate Using Plant-Based Manufacturing and a Tobacco Mosaic Virus-like Nano-Particle Vaccines 9 (11) (2021) doi |
| Genome Variability of Classical Swine Fever Virus during the 2018–2020 Epidemic in Japan Veterinary Microbiology (2021) 109128 doi |
| Characteristics of Classical Swine Fever Virus Variants Derived from Live Attenuated GPE− Vaccine Seed Viruses 13 (8) (2021) doi |
| Antiviral Screen against Canine Distemper Virus-Induced Membrane Fusion Activity Viruses 13 (1) (2021) doi |
| Structure-Guided Creation of an Anti-HA Stalk Antibody F11 Derivative That Neutralizes Both F11-Sensitive and -Resistant Influenza A(H1N1)pdm09 Viruses Viruses 13 (9) (2021) doi |
| Targeting the Complement Serine Protease MASP-2 as a Therapeutic Strategy for Coronavirus Infections Viruses 13 (2) (2021) doi |
| Antiviral Activity Exerted by Natural Products against Human Viruses Viruses 13 (5) (2021) doi |
| Functional Importance of Hydrophobic Patches on the Ebola Virus VP35 IFN-Inhibitory Domain Viruses 13 (11) (2021) doi |
| Wielding the power of interactive molecular simulations WIREs Computational Molecular Science n/a (n/a) (2021) e1594 doi |
| Featurization strategies for protein–ligand interactions and their applications in scoring function development WIREs Computational Molecular Science n/a (n/a) (2021) e1567 doi |
| [Bmim]FeCl4 mediated inhibition and toxicity during anaerobic digestion: Dose-response kinetics, Biochar-dependent detoxification and Microbial resistance Water Research (2021) 117969 doi |
| Improving the catalytic efficiency and substrate affinity of a novel esterase from marine Klebsiella aerogenes by random and site-directed mutation World Journal of Microbiology and Biotechnology 37 (6) (2021) 106 doi |
| Roles of cytochrome P450 2A6 in the oxidation of flavone, 4´-hydroxyflavone, and 4´-, 3´-, and 2´-methoxyflavones by human liver microsomes Xenobiotica (2021) 1-47 doi |
| Essential oils of Uvaria boniana – chemical composition, in vitro bioactivity, docking, and in silico ADMET profiling of selective major compounds Zeitschrift für Naturforschung C (2021) doi |
| SARS-CoV-2 integral membrane proteins shape the serological responses of COVID-19 patients iSCIENCE (2021) doi |
| Common and unique strategies of myoglobin evolution for deep sea adaptation of iScience (2021) doi |
| Photoswitchable Single-Stranded DNA-Peptide Coacervate Formation as a Dynamic System for Reaction Control iScience (2021) doi |
| Identifying biophysical assays and in silico properties that enrich for slow clearance in clinical-stage therapeutic antibodies mAbs 13 (1) (2021) 1932230 doi |
| Microsecond-timescale MD simulation of EGFR minor mutation predicts the structural flexibility of EGFR kinase core that reflects EGFR inhibitor sensitivity npj Precision Oncology 5 (1) (2021) 32 doi |
| Mining Cancer Cell Line-Based Drugs to Benefit KRAS(G12D) Pancreatic Adenocarcinoma Patients 2021 IEEE International Conference on Bioinformatics and Biomedicine (BIBM) (2021) 2423-2428 doi |
| SeqGO-CPA: Improving Compound-Protein Binding Affinity Prediction with Sequence Information and Gene Ontology Knowledge 2021 IEEE International Conference on Bioinformatics and Biomedicine (BIBM) (2021) 354-359 doi |
| INSECTICIDAL PROTEINS FROM PLANTS AND METHODS FOR THEIR USE PIONEER HI-BRED INTERNATIONAL, INC. (Johnston, IA, US), HEXIMA LIMITED (Melbourne, Victoria, AU) (2021) |
| In silico Studies of Biologically Active Molecules Research in Computer Science in the Bulgarian Academy of Sciences Springer International Publishing (2021) 421-451 doi |
| Fast, Routine Free Energy of Binding Estimation Using MovableType Free Energy Methods in Drug Discovery: Current State and Future Directions 1397 American Chemical Society (2021) 247-265 doi |
| ANTI-PD-1 ANTIBODIES MERCK SHARP & DOHME CORP. (Rahway, NJ, US) (2021) |
| Carbonic Anhydrase Inhibitors: Identifying Therapeutic Cancer Agents Through Virtual Screening The Carbonic Anhydrases: Current and Emerging Therapeutic Targets Springer International Publishing (2021) 237-252 doi |
| Online Learning in K-12 Schools Amid Covid-19 in South Korea: Challenges and Opportunities Radical Solutions for Education in a Crisis Context: COVID-19 as an Opportunity for Global Learning Springer Singapore (2021) 283-294 doi |
| Single Molecule Non-cleavable Multiply Active Antibacterials Multiple Action-Based Design Approaches to Antibacterials Springer Singapore (2021) 51-119 doi |
| RSV F Protein Mutants Pfizer Inc. (New York, NY, US) (2021) |
| FMO Drug Design Consortium Recent Advances of the Fragment Molecular Orbital Method: Enhanced Performance and Applicability Springer Singapore (2021) 127-181 doi |
| ANTI-TIGIT ANTIBODIES Merck Sharp & Dohme Corp. (Rahway, NJ, US) (2021) |
| Optimizing Simulations Protocols for Relative Free Energy Calculations Free Energy Methods in Drug Discovery: Current State and Future Directions 1397 American Chemical Society (2021) 227-245 doi |
| Free Energy Methods in Drug Discovery—Introduction Free Energy Methods in Drug Discovery: Current State and Future Directions 1397 American Chemical Society (2021) 1-38 doi |
| Dissecting the Drug Development Strategies Against SARS-CoV-2 Through Diverse Computational Modeling Techniques Springer US (2020) 1-103 doi |
| Toward Playbooks, Workflows and Federated Models for Agrochemical Discovery and De-risking Crop Protection Products for Sustainable Agriculture 1390 American Chemical Society (2021) 181-200 doi |
| HUMAN IL-23 ANTIGEN BINDING PROTEINS AMGEN INC. (Thousand Oaks, CA, US) (2021) |
| Ligand- and Structure-Based Virtual Screening in Drug Discovery Springer Berlin Heidelberg (2021) 1-59 doi |
| Free Energy Methods in Drug Discovery: Who We Are, Where We Are, and Where We Are Going Free Energy Methods in Drug Discovery: Current State and Future Directions 1397 American Chemical Society (2021) 267-287 doi |
| Chapter 7 Remington (Twenty-third Edition) Academic Press (2021) 129-153 doi |
| Mapping Exposure onto Nanoscale Toxicity Measures Nanotoxicology in Humans and the Environment Springer International Publishing (2021) 141-191 doi |
| Identification of Dengue NS2B-NS3 Protease Inhibitors Through High-Throughput Virtual Screening—Impacts on Drug Development Against the Dengue Virus Human Viruses: Diseases, Treatments and Vaccines : The New Insights Springer International Publishing (2021) 93-120 doi |
| BINDING FUNCTION 3 (BF3) SITE COMPOUNDS AS THERAPEUTICS AND METHODS FOR THEIR USE THE UNIVERSITY OF BRITISH COLUMBIA (Vancouver, CA) |
| How to Perform FMO Calculation in Drug Discovery Recent Advances of the Fragment Molecular Orbital Method: Enhanced Performance and Applicability Springer Singapore (2021) 93-125 doi |
| Molecular Simulation–Driven Drug Repurposing for the Identification of Inhibitors Against Non-Structural Proteins of SARS-CoV-2 Methods in Pharmacology and Toxicology Springer US (2021) 1-31 doi |
| Chapter 18 Microbial and Natural Macromolecules Academic Press (2021) 455-493 doi |