2023
| A pan-influenza antibody inhibiting neuraminidase via receptor mimicry Nature (2023) doi |
| Optimization of therapeutic antibodies for reduced self-association and non-specific binding via interpretable machine learning Nature Biomedical Engineering (2023) doi |
| SULT1A1-dependent sulfonation of alkylators is a lineage-dependent vulnerability of liver cancers Nature Cancer (2023) doi |
| Development of cyclopeptide inhibitors of cGAS targeting protein-DNA interaction and phase separation Nature Communications 14 (1) (2023) 6132 doi |
| AhR diminishes the efficacy of chemotherapy via suppressing STING dependent type-I interferon in bladder cancer Nature Communications 14 (1) (2023) 5415 doi |
| The net electrostatic potential and hydration of ABCG2 affect substrate transport Nature Communications 14 (1) (2023) 5035 doi |
| DNA framework-engineered chimeras platform enables selectively targeted protein degradation Nature Communications 14 (1) (2023) 4510 doi |
| Molecular and phenotypic characteristics of RSV infections in infants during two nirsevimab randomized clinical trials Nature Communications 14 (1) (2023) 4347 doi |
| Cytochrome c lysine acetylation regulates cellular respiration and cell death in ischemic skeletal muscle Nature Communications 14 (1) (2023) 4166 doi |
| Non-covalent inhibitors of thioredoxin glutathione reductase with schistosomicidal activity in vivo Nature Communications 14 (1) (2023) 3737 doi |
| From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia Nature Communications 14 (1) (2023) 3079 doi |
| The thioesterase APT1 is a bidirectional-adjustment redox sensor Nature Communications 14 (1) (2023) 2807 doi |
| Monoterpenoid aryl hydrocarbon receptor allosteric antagonists protect against ultraviolet skin damage in female mice Nature Communications 14 (1) (2023) 2728 doi |
| Amide-to-ester substitution as a stable alternative to N-methylation for increasing membrane permeability in cyclic peptides Nature Communications 14 (1) (2023) 1416 doi |
| Small molecule inhibitors of 15-PGDH exploit a physiologic induced-fit closing system Nature Communications 14 (1) (2023) 784 doi |
| High-throughput single-molecule quantification of individual base stacking energies in nucleic acids Nature Communications 14 (1) (2023) 631 doi |
| Leveraging molecular structure and bioactivity with chemical language models for de novo drug design Nature Communications 14 (1) (2023) 114 doi |
| Metagenomics-enabled reverse-genetics assembly and characterization of myotis bat morbillivirus Nature Microbiology (2023) doi |
| Transport and inhibition mechanism of the human SGLT2–MAP17 glucose transporter Nature Structural & Molecular Biology (2023) doi |
| A multipoint guidance mechanism for β-barrel folding on the SAM complex Nature Structural & Molecular Biology (2023) doi |
| Discovery of Tetrahydropyrazolopyrazine Derivatives as Potent and Selective MYT1 Inhibitors for the Treatment of Cancer Journal of Medicinal Chemistry (2023) doi |
| Lead Optimization of BIBR1591 To Improve Its Telomerase Inhibitory Activity: Design and Synthesis of Novel Four Chemical Series with In Silico, In Vitro, and In Vivo Preclinical Assessments Journal of Medicinal Chemistry (2023) doi |
| Structure–Activity Relationships of a Novel Cyclic Hexapeptide That Exhibits Multifunctional Opioid Agonism and Produces Potent Antinociceptive Activity Journal of Medicinal Chemistry (2023) doi |
| Small Molecule Inhibitors Targeting the “Undruggable” Survivin: The Past, Present, and Future from a Medicinal Chemist’s Perspective Journal of Medicinal Chemistry (2023) doi |
| Structural Fusion of Natural and Synthetic Ligand Features Boosts RXR Agonist Potency Journal of Medicinal Chemistry (2023) doi |
| Discovery of a Dual Tubulin and Neuropilin-1 (NRP1) Inhibitor with Potent In Vivo Anti-Tumor Activity via Pharmacophore-based Docking Screening, Structure Optimization, and Biological Evaluation Journal of Medicinal Chemistry (2023) doi |
| Imidazolone as an Amide Bioisostere in the Development of β-1,3-N-Acetylglucosaminyltransferase 2 (B3GNT2) Inhibitors Journal of Medicinal Chemistry (2023) doi |
| Discovery of KB-0742, a Potent, Selective, Orally Bioavailable Small Molecule Inhibitor of CDK9 for MYC-Dependent Cancers Journal of Medicinal Chemistry (2023) doi |
| Discovery of Potent Agonists for the Predominant Variant of the Orphan MAS-Related G Protein-Coupled Receptor X4 (MRGPRX4) Journal of Medicinal Chemistry (2023) doi |
| Development of Fluorescent AF64394 Analogues Enables Real-Time Binding Studies for the Orphan Class A GPCR GPR3 Journal of Medicinal Chemistry (2023) doi |
| Structure-Based Optimization and Biological Evaluation of Potent and Selective MMP-7 Inhibitors for Kidney Fibrosis Journal of Medicinal Chemistry (2023) doi |
| In Vivo Near-Infrared Fluorescence Imaging Selective for Soluble Amyloid β Aggregates Using y-Shaped BODIPY Derivative Journal of Medicinal Chemistry (2023) doi |
| Novel Sulfonylurea-Based NLRP3 Inflammasome Inhibitor for Efficient Treatment of Nonalcoholic Steatohepatitis, Endotoxic Shock, and Colitis Journal of Medicinal Chemistry (2023) doi |
| Discovery of ARD-1676 as a Highly Potent and Orally Efficacious AR PROTAC Degrader with a Broad Activity against AR Mutants for the Treatment of AR + Human Prostate Cancer Journal of Medicinal Chemistry (2023) doi |
| Oxetanes in Drug Discovery Campaigns Journal of Medicinal Chemistry (2023) doi |
| Establishment of an MR1 Presentation Reporter Screening System and Identification of Phenylpropanoid Derivatives as MR1 Ligands Journal of Medicinal Chemistry (2023) doi |
| Discovery of Small-Molecule TIM-3 Inhibitors for Acute Myeloid Leukemia Using Pharmacophore-Based Virtual Screening Journal of Medicinal Chemistry (2023) doi |
| Creation of a Peptide Antagonist of the GFRAL–RET Receptor Complex for the Treatment of GDF15-Induced Malaise Journal of Medicinal Chemistry (2023) doi |
| FFLOM: A Flow-Based Autoregressive Model for Fragment-to-Lead Optimization Journal of Medicinal Chemistry (2023) doi |
| Mixture-Based Screening of Focused Combinatorial Libraries by NMR: Application to the Antiapoptotic Protein hMcl-1 Journal of Medicinal Chemistry (2023) doi |
| Stereochemistry-Driven Interactions of α,γ-Peptide Ligands with the Neuropeptide Y Y4-Receptor Journal of Medicinal Chemistry (2023) doi |
| Discovery of Selective Dopamine Receptor Ligands Derived from (−)-Stepholidine via C-3 Alkoxylation and C-3/C-9 Dialkoxylation Journal of Medicinal Chemistry (2023) doi |
| Design, Synthesis, and Biological Evaluation of Novel Spiro Imidazobenzodiazepines to Identify Improved Inhaled Bronchodilators Journal of Medicinal Chemistry (2023) doi |
| Novel Triazoles with Potent and Broad-Spectrum Antifungal Activity In Vitro and In Vivo Journal of Medicinal Chemistry (2023) doi |
| Discovery of a New-Generation S-Adenosylmethionine-Noncompetitive Covalent Inhibitor Targeting the Lysine Methyltransferase Enhancer of Zeste Homologue 2 Journal of Medicinal Chemistry (2023) doi |
| Novel Aryl Sulfonamide Derivatives as NLRP3 Inflammasome Inhibitors for the Potential Treatment of Cancer Journal of Medicinal Chemistry (2023) doi |
| Inclusion of Nitrofurantoin into the Realm of Cancer Chemotherapy via Biology-Oriented Synthesis and Drug Repurposing Journal of Medicinal Chemistry (2023) doi |
| Development of Selective ADAMTS-5 Peptide Substrates to Monitor Proteinase Activity Journal of Medicinal Chemistry (2023) doi |
| Advancing Strategies for Proteolysis-Targeting Chimera Design Journal of Medicinal Chemistry (2023) doi |
| Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum α-Glucosidase I with Anti-SARS-CoV-2 Activity Journal of Medicinal Chemistry (2023) doi |
| Rhenium(V) Complexes as Cysteine-Targeting Coordinate Covalent Warheads Journal of Medicinal Chemistry (2023) doi |
| Discovery of Small-Molecule Autophagy Inhibitors by Disrupting the Protein–Protein Interactions Involving Autophagy-Related 5 Journal of Medicinal Chemistry (2023) doi |
| Discovery of Novel PTP1B Inhibitors with Once-Weekly Therapeutic Potential for Type 2 Diabetes: Design, Synthesis, and In Vitro and In Vivo Investigations of BimBH3 Peptide Analogues Journal of Medicinal Chemistry (2023) doi |
| Development of Human Carbonic Anhydrase II Heterobifunctional Degraders Journal of Medicinal Chemistry (2023) doi |
| Selective Covalent Targeting of Pyruvate Kinase M2 Using Arsenous Warheads Journal of Medicinal Chemistry (2023) doi |
| Potent Long-Acting Inhibitors Targeting the HIV-1 Capsid Based on a Versatile Quinazolin-4-one Scaffold Journal of Medicinal Chemistry (2023) doi |
| Combination of DNA Damage, Autophagy, and ERK Inhibition: Novel Evodiamine-Inspired Multi-Action Pt(IV) Prodrugs with High-Efficiency and Low-Toxicity Antitumor Activity Journal of Medicinal Chemistry (2023) doi |
| Discovery of TP0597850: A Selective, Chemically Stable, and Slow Tight-Binding Matrix Metalloproteinase-2 Inhibitor with a Phenylbenzamide–Pentapeptide Hybrid Scaffold Journal of Medicinal Chemistry (2023) doi |
| Camptothecin structure simplification elaborated new imidazo[2,1-b]quinazoline derivative as a human topoisomerase I inhibitor with efficacy against bone cancer cells and colon adenocarcinoma European Journal of Medicinal Chemistry (2023) 116049 doi |
| Computational methods to analyze and predict the binding mode of inhibitors targeting both human and mushroom tyrosinase European Journal of Medicinal Chemistry 260 (2023) 115771 doi |
| Highly potent dual-targeting angiotensin-converting enzyme 2 (ACE2) and Neuropilin-1 (NRP1) peptides: A promising broad-spectrum therapeutic strategy against SARS-CoV-2 infection European Journal of Medicinal Chemistry (2023) 115908 doi |
| SAR and lead optimization of (Z)-5-(4-hydroxy-3-methoxybenzylidene)-3-(2-morpholinoacetyl)thiazolidine-2,4-dione as a potential multi-target antidiabetic agent European Journal of Medicinal Chemistry 258 (2023) 115591 doi |
| Exploring novel anticancer pyrazole benzenesulfonamides featuring tail approach strategy as carbonic anhydrase inhibitors European Journal of Medicinal Chemistry (2023) 115805 doi |
| Tetrahydrobenzo[h]quinoline derivatives as a novel chemotype for dual antileishmanial-antimalarial activity graced with antitubercular activity: Design, synthesis and biological evaluation European Journal of Medicinal Chemistry 257 (2023) 115534 doi |
| Identification of 5-[5-cyano-1-(pyridin-2-ylmethyl)-1H-indole-3-carboxamido] thiazole-4-carboxylic acid as a promising dual inhibitor of urate transporter 1 and xanthine oxidase European Journal of Medicinal Chemistry 257 (2023) 115532 doi |
| Discovery of novel benzofuran-based derivatives as acetylcholinesterase inhibitors for the treatment of Alzheimer's disease: Design, synthesis, biological evaluation, molecular docking and 3D-QSAR investigation European Journal of Medicinal Chemistry (2023) 115766 doi |
| Lead generation from N-[benzyl(4-phenylbutyl)carbamoyl]amino acid as a novel LPA1 antagonist for the treatment of systemic sclerosis European Journal of Medicinal Chemistry (2023) 115749 doi |
| Micafungin: A promising inhibitor of UBE2M in cancer cell growth suppression European Journal of Medicinal Chemistry (2023) 115732 doi |
| Magic shotgun approach to anti-inflammatory pharmacotherapy: Synthesis of novel thienopyrimidine monomers/heterodimer as dual COX-2 and 15-LOX inhibitors endowed with potent antioxidant activity European Journal of Medicinal Chemistry (2023) 115724 doi |
| Novel acridine-based LSD1 inhibitors enhance immune response in gastric cancer European Journal of Medicinal Chemistry (2023) 115684 doi |
| Design, synthesis, and biological evaluation of 3, 5-disubsituted-1H-pyrazolo[3,4-b]pyridines as multiacting inhibitors against microtubule and kinases European Journal of Medicinal Chemistry (2023) 115687 doi |
| Cell-active, irreversible covalent inhibitors that selectively target the catalytic lysine of EGFR by using fluorosulfate-based SuFEx chemistry European Journal of Medicinal Chemistry (2023) 115671 doi |
| Novel fused imidazotriazines acting as promising top. II inhibitors and apoptotic inducers with greater selectivity against head and neck tumors: Design, synthesis, and biological assessments European Journal of Medicinal Chemistry (2023) 115661 doi |
| Design, synthesis, and biological evaluation of a series of new anthraquinone derivatives as anti-ZIKV agents European Journal of Medicinal Chemistry (2023) 115620 doi |
| Discovery of novel thymidylate synthase (TS) inhibitors that influence cancer angiogenesis and metabolic reprogramming in NSCLC cells European Journal of Medicinal Chemistry (2023) 115600 doi |
| Development of submicromolar 17β-HSD10 inhibitors and their in vitro and in vivo evaluation European Journal of Medicinal Chemistry (2023) 115593 doi |
| Discovery of 2,5-disubstituted furan derivatives featuring a benzamide motif for overcoming P-glycoprotein mediated multidrug resistance in MCF-7/ADR cell European Journal of Medicinal Chemistry (2023) 115462 doi |
| Synthesis of new multitarget-directed ligands containing thienopyrimidine nucleus for inhibition of 15-lipoxygenase, cyclooxygenases, and pro-inflammatory cytokines European Journal of Medicinal Chemistry (2023) 115443 doi |
| Modulating leishmanial pteridine metabolism machinery via some new coumarin-1,2,3-triazoles: Design, synthesis and computational studies European Journal of Medicinal Chemistry 253 (2023) 115333 doi |
| Synthesis and evaluation of DAG-lactone derivatives with HIV-1 latency reversing activity European Journal of Medicinal Chemistry (2023) 115449 doi |
| Bifunctional robots inducing targeted protein degradation European Journal of Medicinal Chemistry (2023) 115384 doi |
| Potential RNA-dependent RNA polymerase (RdRp) inhibitors as prospective drug candidates for SARS-CoV-2 European Journal of Medicinal Chemistry 252 (2023) 115292 doi |
| Recent advances in the development of methyltransferase (MTase) inhibitors against (re)emerging arboviruses diseases dengue and Zika European Journal of Medicinal Chemistry 252 (2023) 115290 doi |
| Repurposing 1,2,4-oxadiazoles as SARS-CoV-2 PLpro inhibitors and investigation of their possible viral entry blockade potential European Journal of Medicinal Chemistry (2023) 115272 doi |
| Development of novel pyrazole, imidazo[1,2-b]pyrazole, and pyrazolo[1,5-a]pyrimidine derivatives as a new class of COX-2 inhibitors with immunomodulatory potential European Journal of Medicinal Chemistry 249 (2023) 115138 doi |
| Development of novel pyrazole, imidazo[1,2-b]pyrazole, and pyrazolo[1,5-a]pyrimidine derivatives as a new class of COX-2 inhibitors with immunomodulatory potential European Journal of Medicinal Chemistry 249 (2023) 115138 doi |
| Discovery of novel benzamide derivatives bearing benzamidophenyl and phenylacetamidophenyl scaffolds as potential antitumor agents via targeting PARP-1 European Journal of Medicinal Chemistry (2023) 115243 doi |
| Design, synthesis and evaluation of nitric oxide releasing derivatives of 2,4-diaminopyrimidine as novel FAK inhibitors for intervention of metastatic triple-negative breast cancer European Journal of Medicinal Chemistry (2023) 115192 doi |
| Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators European Journal of Medicinal Chemistry (2023) 115177 doi |
| 1,2,4-Amino-triazine derivatives as pyruvate dehydrogenase kinase inhibitors: Synthesis and pharmacological evaluation European Journal of Medicinal Chemistry (2023) 115134 doi |
| Design, synthesis, and biological evaluation of novel glutaminase 1 allosteric inhibitors with an alkane chain tail group European Journal of Medicinal Chemistry 246 (2023) 115014 doi |
| Structure based design and evaluation of benzoheterocycle derivatives as potential dual HIV-1 protease and reverse transcriptase inhibitors European Journal of Medicinal Chemistry 246 (2023) 114981 doi |
| Design, synthesis and anti-AD effects of dual inhibitor targeting glutaminyl cyclase/GSK-3β European Journal of Medicinal Chemistry (2023) 115089 doi |
| Design, synthesis and biological evaluation of novel phenylfuran-bisamide derivatives as P-glycoprotein inhibitors against multidrug resistance in MCF-7/ADR cell European Journal of Medicinal Chemistry (2023) 115092 doi |
| Computational, in vitro and radiation-based in vivo studies on acetamide quinazolinone derivatives as new proposed purine nucleoside phosphorylase inhibitors for breast cancer European Journal of Medicinal Chemistry (2023) 115087 doi |
| Synthesis of new class of non-sulfonamide bis-benzimidazoles as antitumor agents by inhibiting carbonic anhydrase-IX enzyme International Journal of Biological Macromolecules (2023) 128259 doi |
| Triazolothiadiazoles and triazolothiadiazines as potent α-glucosidase inhibitors: Mechanistic insights from kinetics studies, molecular docking and dynamics simulations International Journal of Biological Macromolecules (2023) 126227 doi |
| Aggregation induced nucleic acids recognition by homodimeric asymmetric monomethyne cyanine fluorochromes in mesenchymal stem cells International Journal of Biological Macromolecules (2023) 126094 doi |
| Targeted vaccine development against Bilophila wadsworthia to curb colon diseases: A multiepitope approach based on reverse vaccinology and computational analysis International Journal of Biological Macromolecules (2023) 126002 doi |
| Structure-based identification of potential substrate antagonists for isethionate sulfite-lyase enzyme of Bilophila Wadsworthia: Towards novel therapeutic intervention to curb gut-associated illness International Journal of Biological Macromolecules 240 (2023) 124428 doi |
| Covalently phenolated-β-lactoglobulin-pullulan as a green halochromic biosensor efficiency monitored Barramundi fish's spoilage International Journal of Biological Macromolecules (2023) 125189 doi |
| Bioinformatics and immunoinformatics approach to develop potent multi-peptide vaccine for coxsackievirus B3 capable of eliciting cellular and humoral immune response International Journal of Biological Macromolecules 239 (2023) 124320 doi |
| Predicted structure of odorant-binding protein 12 from Monochamus alternatus (Hope) suggests a mechanism of flexible odorant-binding International Journal of Biological Macromolecules (2023) 125152 doi |
| Inhibition of microtubule affinity regulating kinase 4 by an acetylcholinesterase inhibitor, Huperzine A: Computational and experimental approaches International Journal of Biological Macromolecules 235 (2023) 123831 doi |
| Regioselective syntheses of 2-oxopyridine carbonitrile derivatives and evaluation for antihyperglycemic and antioxidant potential International Journal of Biological Macromolecules (2023) 124589 doi |
| Advanced investigation of a putative adsorption process of nine non key food odorants (non-KFOs) on the broadly tuned human olfactory receptor OR2W1: Statistical physics modeling and molecular docking study International Journal of Biological Macromolecules 233 (2023) 123548 doi |
| Synthesis and characterization of biologically active flurbiprofen amide derivatives as selective prostaglandin-endoperoxide synthase II inhibitors: In vivo anti-inflammatory activity and molecular docking International Journal of Biological Macromolecules 228 (2023) 659-670 doi |
| DORN1 and GORK regulate stomatal closure in Arabidopsis mediated by volatile organic compound ethyl vinyl ketone International Journal of Biological Macromolecules (2023) 123503 doi |
| Enzymatically mediated Gleditsia sinensis galactomannan based hydrogel inspired by wound healing process International Journal of Biological Macromolecules (2023) 123152 doi |
| Developing a new multi-featured chitosan-quinoline Schiff base with potent antibacterial, antioxidant, and antidiabetic activities: design and molecular modeling simulation Scientific Reports 13 (1) (2023) 22792 doi |
| Inhibition of Drp1 orchestrates the responsiveness of breast cancer cells to paclitaxel but insignificantly relieves paclitaxel-related ovarian damage in mice Scientific Reports 13 (1) (2023) 22782 doi |
| Prenylated isoflavonoids from Fabaceae against the NorA efflux pump in Staphylococcus aureus Scientific Reports 13 (1) (2023) 22548 doi |
| Chia seeds oil ameliorate chronic immobilization stress-induced neurodisturbance in rat brains via activation of the antioxidant/anti-inflammatory/antiapoptotic signaling pathways Scientific Reports 13 (1) (2023) 22409 doi |
| Novel 3-(pyrazol-4-yl)-2-(1H-indole-3-carbonyl)acrylonitrile derivatives induce intrinsic and extrinsic apoptotic death mediated P53 in HCT116 colon carcinoma Scientific Reports 13 (1) (2023) 22486 doi |
| Identification of novel STAT3 inhibitors for liver fibrosis, using pharmacophore-based virtual screening, molecular docking, and biomolecular dynamics simulations Scientific Reports 13 (1) (2023) 20147 doi |
| Structure prediction, docking studies and molecular cloning of novel Pichia kudriavzevii YK46 metalloprotease (MetPr) for improvement of feather waste biodegradation Scientific Reports 13 (1) (2023) 19989 doi |
| Optimization of oil yield of Pelargonium graveolens L'Hér using Box-Behnken design in relation to its antimicrobial activity and in silico study Scientific Reports 13 (1) (2023) 19887 doi |
| Eucalyptus torquata L. flowers: a comprehensive study reporting their metabolites profiling and anti-gouty arthritis potential Scientific Reports 13 (1) (2023) 18682 doi |
| Synthesis of novel coumarin-based thiosemicarbazones and their implications in diabetic management via in-vitro and in-silico approaches Scientific Reports 13 (1) (2023) 18014 doi |
| Impact of trifluoromethyl and sulfonyl groups on the biological activity of novel aryl-urea derivatives: synthesis, in-vitro, in-silico and SAR studies Scientific Reports 13 (1) (2023) 17560 doi |
| Biological investigations of Aspergillus ficuum via in vivo, in vitro and in silico analyses Scientific Reports 13 (1) (2023) 17260 doi |
| Synthesis, spectroscopic, DFT calculations, biological activity, SAR, and molecular docking studies of novel bioactive pyridine derivatives Scientific Reports 13 (1) (2023) 15598 doi |
| Novel iodoquinazolinones bearing sulfonamide moiety as potential antioxidants and neuroprotectors Scientific Reports 13 (1) (2023) 15546 doi |
| Synthesis and cytotoxicity evaluation of novel 1,8-acridinedione derivatives bearing phthalimide moiety as potential antitumor agents Scientific Reports 13 (1) (2023) 15093 doi |
| Anti-proliferative activity, molecular genetics, docking analysis, and computational calculations of uracil cellulosic aldehyde derivatives Scientific Reports 13 (1) (2023) 14563 doi |
| Novel VEGFR2 inhibitors with thiazoloquinoxaline scaffold targeting hepatocellular carcinoma with lower cardiotoxic impact Scientific Reports 13 (1) (2023) 13907 doi |
| Discovery and multimerization of cross-reactive single-domain antibodies against SARS-like viruses to enhance potency and address emerging SARS-CoV-2 variants Scientific Reports 13 (1) (2023) 13668 doi |
| Molecular modelling and site-directed mutagenesis provide insight into saccharide pyruvylation by the Paenibacillus alvei CsaB enzyme Scientific Reports 13 (1) (2023) 13394 doi |
| Developing multitarget coumarin based anti-breast cancer agents: synthesis and molecular modeling study Scientific Reports 13 (1) (2023) 13370 doi |
| Effect of nanostructure lipid carrier of methylene blue and monoterpenes as enzymes inhibitor for Culex pipiens Scientific Reports 13 (1) (2023) 12522 doi |
| Molecular modeling study of micro and nanocurcumin with in vitro and in vivo antibacterial validation Scientific Reports 13 (1) (2023) 12224 doi |
| Araucaria heterophylla oleogum resin essential oil is a novel aldose reductase and butyryl choline esterase enzymes inhibitor: in vitro and in silico evidence Scientific Reports 13 (1) (2023) 11446 doi |
| New proapoptotic chemotherapeutic agents based on the quinolone-3-carboxamide scaffold acting by VEGFR-2 inhibition Scientific Reports 13 (1) (2023) 11346 doi |
| Making a new bromo-containing cellulosic dye with antibacterial properties for use on various fabrics using computational research Scientific Reports 13 (1) (2023) 10066 doi |
| Molecular basis for the recognition of 24-(S)-hydroxycholesterol by integrin αvβ3 Scientific Reports 13 (1) (2023) 9166 doi |
| Breast cancer prevention with liquiritigenin from licorice through the inhibition of aromatase and protein biosynthesis in high-risk women’s breast tissue Scientific Reports 13 (1) (2023) 8734 doi |
| The difference in the cellular uptake of tocopherol and tocotrienol is influenced by their affinities to albumin Scientific Reports 13 (1) (2023) 7392 doi |
| Evaluating the ability of some natural phenolic acids to target the main protease and AAK1 in SARS COV-2 Scientific Reports 13 (1) (2023) 7357 doi |
| Synthesis of pyrido-annelated [1,2,4,5]tetrazines, [1,2,4]triazepine, and [1,2,4,5]tetrazepines for anticancer, DFT, and molecular docking studies Scientific Reports 13 (1) (2023) 5585 doi |
| Microwave-assisted synthesis, antioxidant activity, docking simulation, and DFT analysis of different heterocyclic compounds Scientific Reports 13 (1) (2023) 4999 doi |
| Increasing the melting temperature of VHH with the in silico free energy score Scientific Reports 13 (1) (2023) 4922 doi |
| Revisiting the inhibitory potential of protein kinase inhibitors against NEK7 protein via comprehensive computational investigations Scientific Reports 13 (1) (2023) 4304 doi |
| Design and synthesis of novel cytotoxic fluoroquinolone analogs through topoisomerase inhibition, cell cycle arrest, and apoptosis Scientific Reports 13 (1) (2023) 4144 doi |
| Novel Bromo and methoxy substituted Schiff base complexes of Mn(II), Fe(III), and Cr(III) for anticancer, antimicrobial, docking, and ADMET studies Scientific Reports 13 (1) (2023) 3199 doi |
| In silico and in vitro anti-inflammatory study of phenolic compounds isolated from Eucalyptus maculata resin Scientific Reports 13 (1) (2023) 2093 doi |
| Synthesis of new diphenyl urea-clubbed imine analogs and its Implications in diabetic management through in vitro and in silico approaches Scientific Reports 13 (1) (2023) 1877 doi |
| Synthesis of a new sulfadimidine Schiff base and their nano complexes as potential anti-COVID-19 and anti-cancer activity Scientific Reports 13 (1) (2023) 1502 doi |
| N-terminal domain of tyrosyl-DNA phosphodiesterase I regulates topoisomerase I-induced toxicity in cells Scientific Reports 13 (1) (2023) 1377 doi |
| Integrated network pharmacology and experimental validation to explore the mechanisms underlying naringenin treatment of chronic wounds Scientific Reports 13 (1) (2023) 132 doi |
| Design, synthesis and characterization of lead compounds as anti-inflammatory drugs targeting mPGES-1 via enzymelink screening Future Medicinal Chemistry 15 (9) (2023) 757-767 doi |
| Recent advances in the development of HIPK2 inhibitors as anti-renal fibrosis agents Future Medicinal Chemistry 15 (5) (2023) 453-465 doi |
| Carbenoxolone disodium suppresses the migration of gastric cancer by targeting HDAC6 Future Medicinal Chemistry 15 (4) (2023) 333-344 doi |
| Synthetic piperidine-substituted chalcones as potential hits for α-amylase inhibitory and antioxidant activities Future Medicinal Chemistry (2023) doi |
| Multicomponent diastereoselective synthesis of tetrahydropyridines as α-amylase and α-glucosidase enzymes inhibitors Future Medicinal Chemistry (2023) doi |
| Synthesis of hydrazinylthiazole carboxylates: a mechanistic approach for treatment of diabetes and its complications Future Medicinal Chemistry (2023) doi |
| Polyhydroquinoline derivatives for diabetic management: synthesis, in vitro and in silico approaches Future Medicinal Chemistry (2023) doi |
| Indole–pyridine carbonitriles: multicomponent reaction synthesis and bio-evaluation as potential hits against diabetes mellitus Future Medicinal Chemistry (2023) doi |
| Design, synthesis and bio-evaluation of indolin-2-ones as potential antidiabetic agents Future Medicinal Chemistry (2023) doi |
| Design and synthesis of novel uracil-linked Schiff bases as dual histone deacetylase type II/topoisomerase type I inhibitors with apoptotic potential Future Medicinal Chemistry (2023) doi |
| Discovery of new thieno[2,3-d]pyrimidines as EGFR tyrosine kinase inhibitors for cancer treatment Future Medicinal Chemistry (2023) doi |
| Novel amodiaquine analogues to treat cervical cancer and microbial infection in the future Future Medicinal Chemistry (2023) doi |
| Design, synthesis and antitumor activity of novel pyran-functionalized uracil derivatives: docking studies Future Medicinal Chemistry (2023) doi |
| N-Pyrazinylhydroxybenzamides as biologically active compounds: a hit-expansion study and antimicrobial evaluation Future Medicinal Chemistry (2023) doi |
| New theobromine derivatives inhibiting VEGFR-2: design, synthesis, antiproliferative, docking and molecular dynamics simulations Future Medicinal Chemistry (2023) doi |
| Synthesis and in vitro study of pyrimidine–phthalimide hybrids as VEGFR2 inhibitors with antiproliferative activity Future Medicinal Chemistry (2023) doi |
| Design and synthesis of selective FLT3 inhibitors via exploration of back pocket II Future Medicinal Chemistry (2023) doi |
| Aminopyridone-linked benzimidazoles: a fragment-based drug design for the development of CDK9 inhibitors Future Medicinal Chemistry (2023) doi |
| Quinazolinone derivatives as new potential CDK4/6 inhibitors, apoptosis inducers and radiosensitizers for breast cancer Future Medicinal Chemistry (2023) doi |
| Synthetic benzofuran-linked chalcones with dual actions: a potential therapeutic approach to manage diabetes mellitus Future Medicinal Chemistry (2023) doi |
| Mechanism of Selective Aromatic Hydroxylation in the Metabolic Transformation of Paclitaxel Catalyzed by Human CYP3A4 Journal of Chemical Information and Modeling (2023) doi |
| Exploring the Fatty Acid Binding Pocket in the SARS-CoV-2 Spike Protein – Confirmed and Potential Ligands Journal of Chemical Information and Modeling (2023) doi |
| Binding of Per- and Polyfluoroalkyl Substances (PFAS) to the PPARγ/RXRα–DNA Complex Journal of Chemical Information and Modeling (2023) doi |
| Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity Journal of Chemical Information and Modeling (2023) doi |
| PEP-Patch: Electrostatics in Protein–Protein Recognition, Specificity, and Antibody Developability Journal of Chemical Information and Modeling (2023) doi |
| Small-Molecule Conformer Generators: Evaluation of Traditional Methods and AI Models on High-Quality Data Sets Journal of Chemical Information and Modeling (2023) doi |
| Discovery of Hit Compounds Targeting the P4 Allosteric Site of K-RAS, Identified through Ensemble-Based Virtual Screening Journal of Chemical Information and Modeling (2023) doi |
| High-Quality Conformer Generation with CONFORGE: Algorithm and Performance Assessment Journal of Chemical Information and Modeling (2023) doi |
| Structural and Computational Analyses of the Unique Interactions of Opicapone in the Binding Pocket of Catechol O-Methyltransferase: A Crystallographic Study and Fragment Molecular Orbital Analyses Journal of Chemical Information and Modeling (2023) doi |
| HydraMap v.2: Prediction of Hydration Sites and Desolvation Energy with Refined Statistical Potentials Journal of Chemical Information and Modeling (2023) doi |
| Activity Models of Key GPCR Families in the Central Nervous System: A Tool for Many Purposes Journal of Chemical Information and Modeling (2023) doi |
| MD-Based Assessment of Covalent Inhibitors in Noncovalent Association Complexes: Learning from Cathepsin K as a Test Case Journal of Chemical Information and Modeling (2023) doi |
| Exploration of the Interaction of Cadmium and Aptamer by Molecular Simulation and Development of Sensitive Capillary Zone Electrophoresis-Based Aptasensor Journal of Chemical Information and Modeling (2023) doi |
| 3D-Sensitive Encoding of Pharmacophore Features Journal of Chemical Information and Modeling (2023) doi |
| The Impact of Supervised Learning Methods in Ultralarge High-Throughput Docking Journal of Chemical Information and Modeling (2023) doi |
| Insights into the Binding Mode of Lipid A to the Anti-lipopolysaccharide Factor ALFPm3 from Penaeus monodon: An In Silico Study through MD Simulations Journal of Chemical Information and Modeling (2023) doi |
| Improved GNNs for Log D7.4 Prediction by Transferring Knowledge from Low-Fidelity Data Journal of Chemical Information and Modeling (2023) doi |
| Using Machine Learning To Predict Partition Coefficient (Log P) and Distribution Coefficient (Log D) with Molecular Descriptors and Liquid Chromatography Retention Time Journal of Chemical Information and Modeling (2023) doi |
| Structural Insights into Pseudomonas aeruginosa Exotoxin A–Elongation Factor 2 Interactions: A Molecular Dynamics Study Journal of Chemical Information and Modeling (2023) doi |
| embryoTox: Using Graph-Based Signatures to Predict the Teratogenicity of Small Molecules Journal of Chemical Information and Modeling (2023) doi |
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| New 2-alkoxycyanopyridine derivatives as inhibitors of EGFR, HER2, and DHFR: Synthesis, anticancer evaluation, and molecular modeling studies Bioorganic Chemistry 141 (2023) 106874 doi |
| Design, synthesis, in vitro and in silico evaluation of novel substituted 1,2,4-triazole analogues as dual human VEGFR-2 and TB-InhA inhibitors Bioorganic Chemistry 141 (2023) 106883 doi |
| Discovery of a potent and selective PARP1 degrader promoting cell cycle arrest via intercepting CDC25C-CDK1 axis for treating triple-negative breast cancer Bioorganic Chemistry (2023) 106952 doi |
| Discovery of novel tetrahydrobenzothiophene derivatives as MSBA inhibitors for antimicrobial agents Bioorganic Chemistry (2023) 106932 doi |
| Piperazine-2-carboxylic acid derivatives as MTDLs anti-Alzheimer agents: Anticholinesterase activity, mechanistic aspect, and molecular modeling studies Bioorganic Chemistry (2023) 106916 doi |
| Rational design and synthesis of novel quinazolinone N-acetohydrazides as type II multi-kinase inhibitors and potential anticancer agents Bioorganic Chemistry (2023) 106920 doi |
| 4-Phenylcoumarin derivatives as new HIV-1 NNRTIs: Design, synthesis, biological activities, and computational studies Bioorganic Chemistry (2023) 106918 doi |
| Novel VEGFR-2 inhibitors as antiangiogenic and apoptotic agents via paracrine and autocrine cascades: Design, synthesis, and biological evaluation Bioorganic Chemistry 139 (2023) 106678 doi |
| Anti-inflammatory effect of 3-fluorophenyl pyrimidinylimidazo[2,1-b]thiazole derivatives as p38α inhibitors Bioorganic Chemistry 139 (2023) 106716 doi |
| Pyrimidine-morpholine hybrids as potent druggable therapeutics for Alzheimer’s disease: Synthesis, biochemical and in silico analyses Bioorganic Chemistry (2023) 106868 doi |
| Discovery of (S)-flurbiprofen-based novel azine derivatives as prostaglandin endoperoxide synthase-II inhibitors: Synthesis, in-vivo analgesic, anti-inflammatory activities, and their molecular docking Bioorganic Chemistry (2023) 106847 doi |
| Design, synthesis and molecular docking study of new pyrimidine-based hydrazones with selective anti-proliferative activity against MCF-7 and MDA-MB-231 human breast cancer cell lines Bioorganic Chemistry 138 (2023) 106610 doi |
| Synthesis and Biological evaluation of carboxamide and quinoline derivatives as P2X7R antagonists Bioorganic Chemistry (2023) 106796 doi |
| Molecular overlay-guided design of new CDK2 inhibitor thiazepinopurines: Synthesis, anticancer, and mechanistic investigations Bioorganic Chemistry (2023) 106789 doi |
| Design, synthesis and biological evaluation of 4-arylamino-pyrimidine derivatives as focal adhesion kinase inhibitors Bioorganic Chemistry (2023) 106792 doi |
| Methanesulfonamide derivatives as gastric safe anti-inflammatory agents: Design, synthesis, selective COX-2 inhibitory activity, histopathological and histochemical studies Bioorganic Chemistry (2023) 106787 doi |
| Blocking the major inflammatory pathways by newly synthesized thiadiazine derivatives via in-vivo, in-vitro and in-silico mechanism Bioorganic Chemistry (2023) 106760 doi |
| Screening, characterization and specific binding mechanism of aptamers against human plasminogen Kringle 5 Bioorganic Chemistry 137 (2023) 106579 doi |
| New benzothienopyran and benzothienopyranopyrimidine derivatives as topoisomerase I inhibitors: Design, synthesis, anticancer screening, apoptosis induction and molecular modeling studies Bioorganic Chemistry 137 (2023) 106638 doi |
| Development of certain aminoquinazoline scaffolds as potential multitarget anticancer agents with apoptotic and anti-proliferative effects: Design, synthesis and biological evaluation Bioorganic Chemistry 135 (2023) 106496 doi |
| Design, synthesis, and biological evaluation of 6-(imidazo[1,2-a] pyridin-6-yl) quinazolin-4(3H)-one derivatives as potent anticancer agents by dual targeting Aurora kinase and ROR1 Bioorganic Chemistry 135 (2023) 106484 doi |
| Design, Synthesis, and Biological Evaluation of Artemyrianolide H Derivatives as Potential Antihepatoma Agents Bioorganic Chemistry (2023) 106617 doi |
| Benzoxazole-appended piperidine derivatives as novel anticancer candidates against breast cancer Bioorganic Chemistry 134 (2023) 106437 doi |
| Design, synthesis, antimicrobial screening and molecular modeling of novel 6,7 dimethylquinoxalin-2(1H)-one and thiazole derivatives targeting DNA gyrase enzyme Bioorganic Chemistry 134 (2023) 106433 doi |
| Design and synthesis of uracil/thiouracil based quinoline scaffolds as topoisomerases I&II inhibitors for chemotherapy: A new hybrid navigator with DFT calculation Bioorganic Chemistry (2023) 106560 doi |
| Design, Synthesis, Molecular docking, and biological evaluation of novel 2,3-diaryl-1,3-thiazolidine-4-one derivatives as potential anti-inflammatory and cytotoxic agents Bioorganic Chemistry (2023) 106411 doi |
| Design, synthesis and structure-activity relationship of N-phenyl aromatic amide derivatives as novel xanthine oxidase inhibitors Bioorganic Chemistry (2023) 106403 doi |
| Schiff bases as linker in the development of quinoline-sulfonamide hybrids as selective cancer-associated carbonic anhydrase isoforms IX/XII inhibitors: A new regioisomerism tactic Bioorganic Chemistry 131 (2023) 106309 doi |
| Exploring the cytotoxic effect and CDK-9 inhibition potential of novel sulfaguanidine-based azopyrazolidine-3,5-diones and 3,5-diaminoazopyrazoles Bioorganic Chemistry (2023) 106397 doi |
| Length and rigidity of the spacer impact on aldose reductase inhibition of the 5F-like ARIs in a dual-occupied mode Bioorganic Chemistry 131 (2023) 106300 |
| Exploring the dual effect of novel 1,4-diarylpyranopyrazoles as antiviral and anti-inflammatory for the management of SARS-CoV-2 and associated inflammatory symptoms Bioorganic Chemistry 130 (2023) 106255 doi |
| On the construction of LIECE models for the serotonin receptor 5-HTR Journal of Computer-Aided Molecular Design (2023) doi |
| Structural mechanism of Fab domain dissociation as a measure of interface stability Journal of Computer-Aided Molecular Design (2023) doi |
| (R)-PFI-2 Analogues as Substrates and Inhibitors of Histone Lysine Methyltransferase SETD7 ChemMedChem n/a (n/a) (2023) e202300457 doi |
| Optimization of ketobenzothiazole-based type II transmembrane serine protease inhibitors to block H1N1 influenza virus replication ChemMedChem n/a (n/a) (2023) e202300458 doi |
| Structural Modification of the Natural Product Valerenic Acid Tunes RXR Homodimer Agonism ChemMedChem n/a (n/a) (2023) e202300404 doi |
| [1,2,4]Triazolo[1,5-c]pyrimidines as Tools to Investigate A3 Adenosine Receptors in Cancer Cell Lines ChemMedChem n/a (n/a) (2023) e202300299 doi |
| Scouting in silico different chemo-types of PDE4 inhibitors to guide the design of new anti-inflammatory/antioxidant agents ChemMedChem n/a (n/a) (2023) e202300046 doi |
| Anticancer activities of tetra-substituted imidazole-pyrimidine-sulfonamide hybrids as inhibitors of EGFR mutants ChemMedChem n/a (n/a) (2023) doi |
| Challenges Based on Antiplasmodial and Antiviral Activities of 7-Chloro-4-aminoquinoline Derivatives ChemMedChem n/a (n/a) (2023) doi |
| SHP-1 tyrosine phosphatase binding to c-Src kinase phosphor-dependent conformations: A comparative structural framework PLOS ONE 18 (1) (2023) e0278448 doi |
| In-vitro high-throughput library screening—Kinetics and molecular docking studies of potent inhibitors of α-glucosidase PLOS ONE 18 (6) (2023) e0286159 doi |
| Thymoquinone effect on the Dictyostelium discoideum model correlates with functional roles for glutathione S-transferases in eukaryotic proliferation, chemotaxis, and development PLOS ONE 18 (3) (2023) e0282399 doi |
| The indole motif is essential for the antitrypanosomal activity of N5-substituted paullones PLOS ONE 18 (11) (2023) e0292946 doi |
| How ligands regulate the binding of PARP1 with DNA: Deciphering the mechanism at the molecular level PLOS ONE 18 (8) (2023) e0290176 doi |
| Indenyl-thiazole and indenyl-formazan derivatives: Synthesis, anticancer screening studies, molecular-docking, and pharmacokinetic/ molin-spiration properties PLOS ONE 18 (3) (2023) e0274459 doi |
| Metagenomic discovery of lipases with predicted structural similarity to Candida antarctica lipase B PLOS ONE 18 (12) (2023) e0295397 doi |
| Polyphenol Fingerprint, Biological Activities, and In Silico Studies of the Medicinal Plant Cistus parviflorus L. Extract ACS Omega (2023) doi |
| Inhibition of Acetylcholinesterase with Novel 1, 3, 4, Oxadiazole Derivatives: A Kinetic, In Silico, and In Vitro Approach ACS Omega (2023) doi |
| Sculpting Secondary Structure of a Cyclic Peptide: Conformational Analysis of a Cyclic Hexapeptide Containing a Combination of l-Leu, d-Leu, and Aib Residues ACS Omega (2023) doi |
| An Insight into Anion Extraction by Amphiphiles: Hydrophobic Microenvironments as a Requirement for the Extractant Selectivity ACS Omega (2023) doi |
| Exploring Novel Vitamin K Derivatives with Anti-SARS-CoV-2 Activity ACS Omega (2023) doi |
| Novel Kinetic Resolution of Thiazolo-Benzimidazolines Using MAO Enzymes ACS Omega (2023) doi |
| New Thiophenyl-pyrazolyl-thiazole Hybrids as DHFR Inhibitors: Design, Synthesis, Antimicrobial Evaluation, Molecular Modeling, and Biodistribution Studies ACS Omega (2023) doi |
| DataPype: A Fully Automated Unified Software Platform for Computer-Aided Drug Design ACS Omega (2023) doi |
| Synthesis and Biological Evaluation of Benzothiazolyl-pyridine Hybrids as New Antiviral Agents against H5N1 Bird Flu and SARS-COV-2 Viruses ACS Omega (2023) doi |
| Promising Experimental Anti-SARS-CoV-2 Agent “SLL-0197800”: The Prospective Universal Inhibitory Properties against the Coming Versions of the Coronavirus ACS Omega (2023) doi |
| Predictive Models Based on Molecular Images and Molecular Descriptors for Drug Screening ACS Omega (2023) doi |
| Synthesis, Biological Evaluation, and Molecular Docking of Novel Azolylhydrazonothiazoles as Potential Anticancer Agents ACS Omega (2023) doi |
| Virtual Screening and Biological Evaluation of Potential PD-1/PD-L1 Immune Checkpoint Inhibitors as Anti-Hepatocellular Carcinoma Agents ACS Omega (2023) doi |
| Cytotoxic Activity of Phytoconstituents Isolated from Monotheca buxifolia against Hepatocellular Carcinoma Cell Line HepG2: In Vitro and Molecular Docking Studies ACS Omega (2023) doi |
| Integrating Chemical Profiling, In Vivo Study, and Network Pharmacology to Explore the Anti-inflammatory Effect of Pterocarpus dalbergioides Fruits and Its Correlation with the Major Phytoconstituents ACS Omega (2023) doi |
| Triazolothiadiazoles and Triazolothiadiazines as New and Potent Urease Inhibitors: Insights from In Vitro Assay, Kinetics Data, and In Silico Assessment ACS Omega (2023) doi |
| Novel 2-Acetamido-2-ylidene-4-imidazole Derivatives (El-Saghier Reaction): Green Synthesis, Biological Assessment, and Molecular Docking ACS Omega (2023) doi |
| Pharmacophore-Based Machine Learning Model To Predict Ligand Selectivity for E3 Ligase Binders ACS Omega (2023) doi |
| Studies on the Nonalkaloidal Secondary Metabolites of Hippeastrum vittatum (L’Her.) Herb. Bulbs ACS Omega (2023) doi |
| 6-Aminoflavone Activates Nrf2 to Inhibit the Phospho-JNK/TNF-α Signaling Pathway to Reduce Amyloid Burden in an Aging Mouse Model ACS Omega (2023) doi |
| Taming Food–Drug Interaction Risk: Potential Inhibitory Effects of Citrus Juices on Cytochrome Liver Enzymes Can Safeguard the Liver from Overdose Paracetamol-Induced Hepatotoxicity ACS Omega (2023) doi |
| Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az) ACS Omega (2023) doi |
| Meldrum-Based-1H-1,2,3-Triazoles as Antidiabetic Agents: Synthesis, In Vitro α-Glucosidase Inhibition Activity, Molecular Docking Studies, and In Silico Approach ACS Omega (2023) doi |
| Molecular Representations in Machine-Learning-Based Prediction of PK Parameters for Insulin Analogs ACS Omega (2023) doi |
| AQDnet: Deep Neural Network for Protein–Ligand Docking Simulation ACS Omega (2023) doi |
| Copper-Catalyzed Asymmetric Hydroboration Reaction of Novel Methylene Isoindolinone Compounds through Microwave Irradiation and Their Antileishmanial and Antitoxoplasma Activities ACS Omega (2023) doi |
| Using a Graph Convolutional Neural Network Model to Identify Bile Salt Export Pump Inhibitors ACS Omega (2023) doi |
| Molecular Descriptors, Structure Generation, and Inverse QSAR/QSPR Based on SELFIES ACS Omega (2023) doi |
| Dihydropyrazole Derivatives Act as Potent α-Amylase Inhibitors and Free Radical Scavengers: Synthesis, Bioactivity Evaluation, Structure–Activity Relationship, ADMET, and Molecular Docking Studies ACS Omega (2023) doi |
| PEGylated Graphene Oxide as a Nanodrug Delivery Vehicle for Podophyllotoxin (GO/PEG/PTOX) and In Vitro α-Amylase/α-Glucosidase Inhibition Activities ACS Omega (2023) doi |
| Cyanopyridinone- and Cyanopyridine-Based Cancer Cell Pim-1 Inhibitors: Design, Synthesis, Radiolabeling, Biodistribution, and Molecular Modeling Simulation ACS Omega (2023) doi |
| Novel Fluorescent Benzothiazolyl-Coumarin Hybrids as Anti-SARS-COVID-2 Agents Supported by Molecular Docking Studies: Design, Synthesis, X-ray Crystal Structures, DFT, and TD-DFT/PCM Calculations ACS Omega (2023) doi |
| A Structural Network Analysis of Neuronal ArhGAP21/23 Interactors by Computational Modeling ACS Omega (2023) doi |
| Design and Synthesis of 2-(4-Bromophenyl)Quinoline-4-Carbohydrazide Derivatives via Molecular Hybridization as Novel Microbial DNA-Gyrase Inhibitors ACS Omega (2023) doi |
| Computational Insights into the Formation and Structure of S–N Containing Cyclic Peptides ACS Omega (2023) doi |
| Molecular Modeling and Synthesis of Indoline-2,3-dione-Based Benzene Sulfonamide Derivatives and Their Inhibitory Activity against α-Glucosidase and α-Amylase Enzymes ACS Omega (2023) doi |
| Exploring the Multitarget Activity of Wedelolactone against Alzheimer’s Disease: Insights from In Silico Study ACS Omega (2023) doi |
| Effective Synthesis and Biological Evaluation of Dicoumarols: Preparation, Characterization, and Docking Studies ACS Omega (2023) doi |
| Spectroscopic Characterization, Cyclic Voltammetry, Biological Investigations, MOE, and Gaussian Calculations of VO(II), Cu(II), and Cd(II) Heteroleptic Complexes ACS Omega (2023) doi |
| SCARdock: A Web Server and Manually Curated Resource for Discovering Covalent Ligands ACS Omega (2023) doi |
| Terminators or Guardians? Design, Synthesis, and Cytotoxicity Profiling of Chalcone-Sulfonamide Hybrids ACS Omega (2023) doi |
| Antiamnesic Effects of Novel Phthalimide Derivatives in Scopolamine-Induced Memory Impairment in Mice: A Useful Therapy for Alzheimer’s Disease ACS Omega (2023) doi |
| Acylpyrazoline-Based Third-Generation Selective Antichlamydial Compounds with Enhanced Potency ACS Omega (2023) doi |
| Bio-Oriented Synthesis of Novel Polyhydroquinoline Derivatives as α-Glucosidase Inhibitor for Management of Diabetes ACS Omega (2023) doi |
| Novel Thiopyrano[2,3-d]thiazole-pyrazole Hybrids as Potential Nonsulfonamide Human Carbonic Anhydrase IX and XII Inhibitors: Design, Synthesis, and Biochemical Studies ACS Omega (2023) doi |
| MetaDOCK: A Combinatorial Molecular Docking Approach ACS Omega (2023) doi |
| Novel Investigational Anti-SARS-CoV-2 Agent Ensitrelvir “S-217622”: A Very Promising Potential Universal Broad-Spectrum Antiviral at the Therapeutic Frontline of Coronavirus Species ACS Omega (2023) doi |
| Synthesis and Characterization of New Mixed-Ligand Complexes; Density Functional Theory, Hirshfeld, and In Silico Assays Strengthen the Bioactivity Performed In Vitro ACS Omega (2023) doi |
| Discovery of novel benzimidazole acyclic C-nucleoside DNA intercalators halting breast cancer growth Archiv der Pharmazie n/a (n/a) (2023) e2300454 doi |
| Unveiling the chemistry of 1,3,4-oxadiazoles and thiadiazols: A comprehensive review Archiv der Pharmazie n/a (n/a) (2023) e2300328 doi |
| Exploration of 1,2,3-triazolo fused triterpenoids as inhibitors of human coronavirus 229E targeting the viral nsp15 protein Archiv der Pharmazie n/a (n/a) (2023) e2300442 doi |
| Synthesis and neuroprotective activity of 3-aryl-3-azetidinyl acetic acid methyl ester derivatives Archiv der Pharmazie n/a (n/a) (2023) e2300378 doi |
| Design, synthesis, docking study, cytotoxicity evaluation, and PI3K inhibitory activity of Novel di-thiazoles, and bis(di-thiazoles) Journal of Molecular Structure (2023) 137379 doi |
| Fluorinated thiazole–thiosemicarbazones hybrids as potential PPAR-γ agonist and α-amylase, α-glucosidase antagonists: Design, synthesis, in silico ADMET and docking studies and hypoglycemic evaluation Journal of Molecular Structure (2023) 137374 doi |
| Synthesis, crystal structure, DFT study, Hirshfeld surface analysis, molecular docking and antitumor activity of a novel SHP2 inhibitor Journal of Molecular Structure (2023) 137320 doi |
| Comparison on Biological Inspection, Optimization, Cyclic Voltammetry, and Molecular Docking Evaluation of Novel Bivalent Transition Metal Chelates of Schiff Base Pincer Ligand Journal of Molecular Structure (2023) 137281 doi |
| Advances in Chalcone Derivatives: Unravelling Their Anticancer Potential Through Structure-Activity Studies Journal of Molecular Structure (2023) 137154 doi |
| Synthesis, Characterization, DFT, Biological Activity Evaluation, and Molecular Docking Analysis of New 8-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid based complexes Journal of Molecular Structure (2023) 137175 doi |
| Synthesis, Biological Evaluation and Molecular Docking Study of Indazole based Schiff Base Analogues as new Anti-diabetic Inhibitors Journal of Molecular Structure (2023) 137189 doi |
| Reactions of Group VIB metal carbonyls with two novel rigid macrocyclic Schiff base ligands incorporating acridine inter-crossing group Journal of Molecular Structure 1292 (2023) 136113 doi |
| Design, synthesis and biological evaluation of newly triazolo-quinoxaline based potential immunomodulatory anticancer molecules Journal of Molecular Structure (2023) 137041 doi |
| Benzimidazole Based Hybrids as Privileged Candidates for TopoII Inhibition: Design, Synthesis and Molecular Modeling Studies Journal of Molecular Structure (2023) 137020 doi |
| New 2-aminobenzothiazole derivatives: Design, synthesis, anti-inflammatory and ulcerogenicity evaluation Journal of Molecular Structure 1291 (2023) 136042 doi |
| Indole 3-heterocyclic derivative: A potential antioxidant, antidiabetic agent and their docking study on alpha amylase Journal of Molecular Structure 1291 (2023) 136027 doi |
| Activated cyanoacetamide in heterocyclic synthesis: Design, synthesis, antitumor activity and docking study of some new pyrimidine derivatives Journal of Molecular Structure (2023) 137009 doi |
| Novel diphenyl ether-heterocycles hybrids: Synthesis via Hantzsch and Biginelli reactions, molecular docking simulation, and antimicrobial activities Journal of Molecular Structure (2023) 136857 doi |
| Design, synthesis, in vitro urease inhibitory potentials and in silico molecular docking study of benzimidazole bearing thiosemicarbazides/sulfonamide Analogues Journal of Molecular Structure (2023) 136850 doi |
| Pyrano-Coumarin Hybrids as Potential antimicrobial agents against MRSA Strains: Design, Synthesis, ADMET, Molecular Docking Studies, as DNA Gyrase Inhibitors Journal of Molecular Structure (2023) 136663 doi |
| Synthesis and biological evaluation of novel isatin-hydrazide conjugates as potential antidiabetic agents Journal of Molecular Structure 1288 (2023) 135783 doi |
| In vitro/in vivo effects of some new 2,5-disubstituted 1,3,4-oxadiazole and hydrazone analogues targeting Parkinson's disease Journal of Molecular Structure 1288 (2023) 135755 doi |
| Five new diorganotin complexes containing arylformylhydrazone ligands as anticancer agents Journal of Molecular Structure (2023) 136569 doi |
| Novel bis pyrimidine-pyrazolone and pyridinyl-4,5-dihydropyrimido[2,1[1]-c] [1,2,4]triazepine utilized Ultrasonic energy, anti-proliferative activity, docking simulation, and theoretical investigations Journal of Molecular Structure (2023) 136517 doi |
| Design, synthesis and evaluation the bioactivities of novel 8-methoxy-1-azacoumarin-3-carboxamide derivatives as anti-diabetic agents Journal of Molecular Structure (2023) 136486 doi |
| Synthesis, crystal and molecular structure, vibrational properties, DFT and Hirshfeld surface analyses of ethyl 1-isobutyl-3,6-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylate Journal of Molecular Structure 1286 (2023) 135644 doi |
| Novel Pyridine-Thiazolidinone-Triazole Hybrid Glycosides Targeting EGFR and CDK-2: Design, Synthesis, Anticancer Evaluation, and Molecular Docking Simulation Journal of Molecular Structure (2023) 136358 doi |
| Novel indole derivatives of dihydropyrimidinone: Synthesis, characterization, molecular docking and antimicrobial activity Journal of Molecular Structure (2023) 136091 doi |
| Antimicrobial, antioxidant, and in silco studies of divalent metal complexes of novel aminopyrimidine Schiff base chelators Journal of Molecular Structure (2023) 136070 doi |
| New Poly Heterocyclic Compounds Based on Pyrimidine-2-Thiones: Synthesis, Evaluation of Putative Antiviral Agents, DFT Calculation, and Molecular Modeling Journal of Molecular Structure (2023) 136083 doi |
| An efficient synthesis of bis-Schiff's bases of polyhydroquinoline derivatives via multistep reactions, anti-bacterial activities and DFT approach Journal of Molecular Structure (2023) 136059 doi |
| A Green Synthesis, DFT calculations, and molecular docking study of some new indeno[2,1-b]quinoxalines containing thiazole moiety Journal of Molecular Structure (2023) 136044 doi |
| New thieno[2,3-b]pyridine-fused pyrimidin-4(3H)-ones as potential thymidylate synthase inhibitors: Synthesis, SAR, in vitro and in silico study Journal of Molecular Structure 1282 (2023) 135236 doi |
| Novel thioxoimidazolidinone derivatives as dual EGFR and CDK2 inhibitors: Design, synthesis, anticancer evaluation with in silico study Journal of Molecular Structure (2023) 136022 doi |
| N'-(3,4-dimethoxybenzylidene)-4-methylbenzenesulfonohydrazide derivatives: Synthesis, Quantum Chemical Method, in silico ADMET, Molecular docking and Molecular dynamic simulations Journal of Molecular Structure (2023) 135933 doi |
| Synthesis, characterization, crystal structure, in silico and computational studies on a novel Schiff base derived from α-chlorocinnamaldehyde and 4-aminoantipyrine Journal of Molecular Structure (2023) 135928 doi |
| Synthesis and molecular docking of new indeno[1,2-d]imidazole, indeno[1,2-e]triazine, indeno[1,2-c]pyrazole, and indeno[1,2-b]pyrrole polycyclic compounds as antibacterial and antioxidant agents Journal of Molecular Structure (2023) 135763 doi |
| Synthesis, biological evaluation and molecular docking studies of a new magnesium (II) porphyrin complex Journal of Molecular Structure (2023) 135702 doi |
| Exploring thiazole-based Schiff base analogs as potent α-glucosidase and α-amylase inhibitor: their synthesis and in-silico study Journal of Molecular Structure (2023) 135672 doi |
| Discovery a novel of thiazolo[3,2-a]pyridine and pyrazolo[3,4-d]thiazole derivatives as DNA gyrase inhibitors; design, synthesis, antimicrobial activity, and some in-silico ADMET with molecular docking study Journal of Molecular Structure (2023) 135671 doi |
| Thermal kinetics and molecular modeling studies of ZnII-poly (vinyl alcohol-nicotinic acid) complexes Journal of Molecular Structure (2023) 135534 doi |
| Synthesis, DNA-Binding, Molecular Docking, and Cytotoxic Activity of a New 4-Amino-N-(5-selenocyanatothiazol-2-yl) benzenesulfonamide Journal of Molecular Structure (2023) 135608 doi |
| Molecular interactions, binding stability, and synergistic inhibition on Acetylcholinesterase activity of Safranin O in combination with Quercetin and Gallic acid: in vitro and in silico study Journal of Molecular Structure (2023) 135562 doi |
| Novel 1,2,3,4-Tetrahydroisoquinoline-based Schiff Bases as Laccase Inhibitors: Synthesis and Biological Activity, 3D-QSAR, and Molecular Docking Studies Journal of Molecular Structure (2023) 135526 doi |
| Synthesis and Spectroscopic Characterization of Fluorescent 3-Acetyl-4-Hydroxy Coumarin for Biomedical and Latent Fingerprint Applications Journal of Molecular Structure (2023) 135421 doi |
| Synthesis and biological evaluation of 2-nitrocinnamaldehyde derived thiosemicarbazones as urease inhibitors Journal of Molecular Structure (2023) 135387 doi |
| Synthesis, Characterization, Crystal Structure, Hirshfeld Surface Analysis and DFT of 1,2-benzothiazine Metal (II) Complexes Journal of Molecular Structure (2023) 135316 doi |
| Synthesis, biological activities, molecular docking, theoretical calculations of some 1,3,4-oxadiazoles, 1,2,4-triazoles, and 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazines derivatives Journal of Molecular Structure (2023) 135238 doi |
| Synthesis, Biochemical Characterization and Molecular Modeling Studies of 5-(substituted benzylidene) pyrimidine-2,4,6-trione: Potential Inhibitors of Alkaline Phosphatase Journal of Molecular Structure (2023) 135225 doi |
| Triazole-tethered boswellic acid derivatives against breast cancer: synthesis, in vitro, and in-silico studies Journal of Molecular Structure (2023) 135181 doi |
| Synthesis, antioxidant activity, docking simulation, and computational investigation of novel heterocyclic compounds and Schiff Bases from picric acid Journal of Molecular Structure (2023) 135184 doi |
| Design, synthesis, and antiproliferative properties of new 1,2,3-triazole-carboximidamide derivatives as dual EGFR/VEGFR-2 inhibitors Journal of Molecular Structure (2023) 135165 doi |
| Design, Synthesis, and Antibacterial Activity of a New Series of Ciprofloxacin-Thiadiazole Hybrid Journal of Molecular Structure (2023) 135135 doi |
| Discovery and biological evaluation of 2-((3-phenylisoxazol-5-yl) methoxy) benzamide derivatives as potent nucleocapsid inhibitors Journal of Molecular Structure 1272 (2023) 134103 doi |
| Urease inhibitory activity on 1,2,3-triazoles-linked indomethacin derivatives; In vitro and in silico studies Journal of Molecular Structure (2023) 134945 doi |
| Design and Synthesis of New Series of Chiral Pyrimidine and Purine analogs as COX-2 Inhibitors: Anticancer Screening, Molecular Modelling, and In Silico Studies Journal of Molecular Structure (2023) 134930 doi |
| Design, Synthesis, DFT, Molecular Docking, and Biological Evalution of Pyrazole Derivatives as Potent Acetyl Cholinestrease Inhibitors Journal of Molecular Structure 1271 (2023) 134137 doi |
| Design, synthesis, in vitro anti-oxidant evaluation, a-amylase inhibition assay, and molecular docking analysis of 2-(2-benzylidenehydrazinyl)-4,4-diphenyl-1H-imidazol-5(4H)-ones Journal of Molecular Structure (2023) 134924 doi |
| Synthesis, antiproliferative and enzymatic inhibition activities of quinazolines incorporating benzenesulfonamide: cell cycle analysis and molecular modeling study Journal of Molecular Structure (2023) 134928 doi |
| Synthesis, biological evaluation and computational investigations of S-benzyl dithiocarbamates as the cholinesterase and monoamine oxidase inhibitors Journal of Molecular Structure 1271 (2023) 134138 doi |
| Design, Synthesis, Molecular Dynamic Simulation Studies, and Antibacterial Evaluation of New Spirocyclic Aminopyrimidines Journal of Molecular Structure (2023) 134912 doi |
| Design, synthesis and molecular docking simulation of oxindole-based derivatives with dual VEGFR-2 and cholinesterase inhibitory activities Journal of Molecular Structure 1271 (2023) 134130 doi |
| Synthesis, anticancer, and docking of new thiadiazolyl-triazole analogues hybridized with thiazolidinone/thiophene Journal of Molecular Structure (2023) 134864 doi |
| Discovery of pyrimidoindol and benzylpyrrolyl inhibitors targeting SARS-CoV-2 main protease (Mpro) through pharmacophore modelling, covalent docking, and biological evaluation Journal of Molecular Graphics and Modelling (2023) 108672 doi |
| Understanding the contagiousness of Covid-19 strains: A Geometric approach Journal of Molecular Graphics and Modelling (2023) 108670 doi |
| MD-GNN: A mechanism-data-driven graph neural network for molecular properties prediction and new material discovery Journal of Molecular Graphics and Modelling 123 (2023) 108506 doi |
| Application of computational methods for class A GPCR Ligand discovery Journal of Molecular Graphics and Modelling (2023) 108434 doi |
| Binding and selectivity studies of phosphatidylinositol 3-kinase (PI3K) inhibitors Journal of Molecular Graphics and Modelling (2023) 108433 doi |
| Structure-based pharmacophore modeling 1. Automated random pharmacophore model generation Journal of Molecular Graphics and Modelling (2023) 108429 doi |
| In vitro and in silico cholinesterase inhibitory potential of metabolites from Laurencia snackeyi (Weber-van Bosse) M. Masuda 3 Biotech 13 (10) (2023) 337 doi |
| Identification of potential inhibitors against Alzheimer-related proteins in Cordyceps militaris ethanol extract: experimental evidence and computational analyses 3 Biotech 13 (9) (2023) 292 doi |
| Improvement of binding pose prediction of the MR1 covalent ligands by inclusion of simple pharmacophore constraints and structural waters in the docking process 3 Biotech 13 (8) (2023) 279 doi |
| Identifying Potential Ligand Binding Sites on Glycogen Synthase Kinase 3 Using Atomistic Cosolvent Simulations ACS Applied Bio Materials (2023) doi |
| The Effect of Deuteration and Homologation of the Lactam Ring of Nirmatrelvir on Its Biochemical Properties and Oxidative Metabolism ACS Bio & Med Chem Au (2023) doi |
| Engineering of a Reductive Aminase to Enable the Synthesis of a Key Intermediate to a CDK 2/4/6 Inhibitor ACS Catalysis (2023) 10065-10075 doi |
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| Synthesis, molecular docking, and bioactivity Study of bis-indole-sulfonamide analogues as acetylcholinesterase and butyrylcholinesterase Inhibitors Chemical Data Collections (2023) 101063 doi |
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| Molecular Docking/Dynamics Simulations, MEP analysis, and Pharmacokinetics prediction of some Withangulatin A derivatives as Allosteric Glutaminase C Inhibitors in Breast Cancer Chemical Data Collections (2023) 101044 doi |
| Synthesis, in vitro α-glucosidase, α-amylase activities and molecular docking study of hybrid thiazole-sulfonohydrazide analogues Chemical Data Collections (2023) 101043 doi |
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| Synthesis, in vitro β-Glucuronidase Inhibitory Potential and Molecular Docking Study of Benzimidazole Analogues Chemical Data Collections (2023) 100996 doi |
| Synthesis, acetylcholinesterase and butyrylcholinesterase inhibitory potential and molecular docking study of thiazole bearing thiourea analogues Chemical Data Collections (2023) 100988 doi |
| Constructing core@self-shell structured energetic nanomaterials by autologous surface molecular reconfiguration: The DATNBI case Chemical Engineering Journal 471 (2023) 144415 doi |
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| In vivo and In silico evidence of the protective properties of carvacrol against experimentally induced gastric ulcer: Implication of antioxidant, anti-inflammatory, and antiapoptotic mechanisms Chemico-Biological Interactions (2023) 110649 doi |
| Molecular modeling of Mannich phenols as reactivators of human acetylcholinesterase inhibited by A-series nerve agents Chemico-Biological Interactions (2023) 110622 doi |
| Identification and evaluation of a novel PARP1 inhibitor for the treatment of triple-negative breast cancer Chemico-Biological Interactions (2023) 110567 doi |
| The prognostic gene CRABP2 affects drug sensitivity by regulating docetaxel-induced apoptosis in breast invasive carcinoma: A pan-cancer analysis Chemico-Biological Interactions 373 (2023) 110372 doi |
| Computational Exploration of Fluorocyclopentenyl-purines and –pyrimidines Derivatives as Potential Inhibitors of Epidermal Growth Factor Receptor (EGFR) for the Treatment of Breast Cancer Chemistry & Biodiversity n/a (n/a) (2023) e202301190 doi |
| Integration of LC-MS, NMR and molecular docking for profiling of bioactive diterpenes from Euphorbia mauritanica L. with in-vitro anti-SARS-CoV-2 activity Chemistry & Biodiversity n/a (n/a) (2023) doi |
| Puckering of 4-Fluoro-L-Proline Isomers and 4,4-Difluoro-L-Proline Influencing Conformation of Ornithine-Free Gramicidin S Chemistry Letters (2023) doi |
| Theoretical Study on the Regulating Mechanism of the Transition Between the Open-closed State of hCtBP2: A Combined Molecular Dynamics and Quantum Mechanical Interaction Analysis Chemistry Letters (2023) doi |
| Static Binding and Dynamic Transporting-Based Design of Specific Ring-Chain-Ring Acetylcholinesterase Inhibitor: From Galantamine to Natural Product Chemistry – A European Journal n/a (n/a) (2023) e202203363 doi |
| Evaluation by Experimentation and Simulation of a FRET Pair Comprising Fluorescent Nucleobase Analogs in Nucleosomes Chemistry – A European Journal n/a (n/a) (2023) doi |
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| Characterization of Secondary Metabolites Identified in Lentinula edodes and Determination of Their Biological Activities by in-silico Antioxidant Screening ChemistrySelect 8 (36) (2023) e202300139 doi |
| Computer-Assisted Identification of Inhibitor with Novel Pharmacophore Targeting First Kringle Domain of Hepatocyte Growth Factor ChemistrySelect 8 (36) (2023) e202301577 doi |
| Novel Class of Fluorinated Pyrazolo[1,5-a]pyrimidines as CDK5 and Bcl2 Inhibitors: Design, Synthesis, Biological Evaluation, Molecular Docking and ADME Studies ChemistrySelect 8 (34) (2023) e202301286 doi |
| Design, Synthesis, and Antiproliferative Activities of 1,3-Disubstituted 2-Thioxoimidazolidin-4-one Derivatives against HepG2 and MCF-7 Cells ChemistrySelect 8 (32) (2023) e202301098 doi |
| Multitarget Mechanisms of 5-hydroxy Ferulic Acid for Cancer Prevention: A Computational Chemistry Study ChemistrySelect 8 (31) (2023) e202301437 doi |
| Synthesis of Pyrazole, Pyridine, and Pyrimidine Derivatives Incorporating Glucaminoid Moiety and Their Antioxidant, Antitumor Activities and Docking Study ChemistrySelect 8 (29) (2023) e202300972 doi |
| Development of Tyrosine Phosphatase 1B Inhibitors Based on Molecular Docking, Kinetics, and Toxicity Studies ChemistrySelect 8 (23) (2023) e202300549 doi |
| Molecular Docking and Pharmacoinformatics Studies Reveal Potential Phytochemicals against Target TNIK Receptors in Colorectal Cancer ChemistrySelect 8 (21) (2023) e202300646 doi |
| Compounds Interacting with Cholecystokinin as Potential Drugs Against Excessive Weight Gain and Obesity ChemistrySelect 8 (16) (2023) e202300196 doi |
| A New Strategy for the Synthesis of Porphyrin and Expanded Porphyrin Derivatives from Di- and Tripyrromethanes: Antioxidant, Cytotoxic Activity, and Molecular Docking Evaluation ChemistrySelect 8 (15) (2023) e202300107 doi |
| In silico and in vitro Identification of Compounds with Dual Pharmacological Activity against Metionyl-tRNA Synthetase and Isoleucyl-tRNA Synthetase of Staphylococcus aureus ChemistrySelect 8 (13) (2023) e202300460 doi |
| Mechanistic insights into pyridine exposure induced toxicity in model Eisenia fetida species: Evidence from whole-animal, cellular, and molecular-based perspectives Chemosphere 335 (2023) 139139 doi |
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| Elimination of tetracyclines in seawater by laccase-mediator system Chemosphere (2023) 138916 doi |
| Intelligent design and construction of novel APN-based theranostic probe driven by advanced computational methods Chinese Chemical Letters (2023) 108948 doi |
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| Identification of Bulbocodin D and C as novel STAT3 inhibitors and their anticancer activities in lung cancer cells Chinese Journal of Natural Medicines 21 (11) (2023) 842-851 doi |
| Eucommia lignans alleviate the progression of diabetic nephropathy through mediating the AR/Nrf2/HO-1/AMPK axis in vivo and in vitro Chinese Journal of Natural Medicines 21 (7) (2023) 516-526 doi |
| Combined with UPLC-Triple-TOF/MS-based plasma lipidomics and molecular pharmacology reveals the mechanisms of schisandrin against Alzheimer’s disease Chinese Medicine 18 (1) (2023) 11 doi |
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| Designing of thiazolidinones against chicken pox, monkey pox, and hepatitis viruses: A computational approach Computational Biology and Chemistry 103 (2023) 107827 doi |
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| Identification of potential agonist-like molecules for α2-adrenergic receptor by multi-layer virtual screening to combat sinusitis Computers in Biology and Medicine 167 (2023) 107693 doi |
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| Investigation of the Potential Antidiabetic Effect of Zygophyllum Sp. by Studying the Interaction of its Chemical Compounds with Alpha-Amylase and DPP-4 Enzymes using a Molecular Docking Approach Current Enzyme Inhibition 19 (2) (2023) 100-108 doi |
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| Phenolic-protein interactions: insight from in-silico analyses – a review Food Production, Processing and Nutrition 5 (1) (2023) 2 doi |
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| Synthesis, structural characterization, antioxidant, cytotoxic activities and docking studies of schiff base Cu(II) complexes Heliyon 9 (10) (2023) doi |
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| QSAR, ADME-Tox, molecular docking and molecular dynamics simulations of novel selective glycine transporter type 1 inhibitors with memory enhancing properties Heliyon 9 (2) (2023) doi |
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| ViTScore: a novel three-dimensional Vision Transformer method for accurate prediction of protein-ligand docking poses IEEE Transactions on NanoBioscience (2023) 1-1 doi |
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| Investigation of the enantioselectivity of acetylcholinesterase and butyrylcholinesterase upon inhibition by tacrine-iminosugar heterodimers Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 349-360 doi |
| Discovery of potent heat shock protein 90 (Hsp90) inhibitors: structure-based virtual screening, molecular dynamics simulation, and biological evaluation Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2220558 doi |
| Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 24-35 doi |
| Towards safer anti-inflammatory therapy: synthesis of new thymol–pyrazole hybrids as dual COX-2/5-LOX inhibitors Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 294-308 doi |
| Design and synthesis of some new benzoylthioureido benzenesulfonamide derivatives and their analogues as carbonic anhydrase inhibitors Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 12-23 doi |
| Design, synthesis and antitumor evaluation of novel pyrazolo[3,4-d]pyrimidines incorporating different amino acid conjugates as potential DHFR inhibitors Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 203-215 doi |
| Design, synthesis, and biological evaluation of novel ciprofloxacin derivatives as potential anticancer agents targeting topoisomerase II enzyme Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 118-137 doi |
| Veronica linariifolia subsp. dilatata ameliorates LPS-induced acute lung injury by attenuating endothelial cell barrier dysfunction via EGFR/Akt/ZO-1 pathway Journal of Ethnopharmacology (2023) 117545 doi |
| Bushen-Yizhi formula exerts neuroprotective effect via inhibiting excessive mitophagy in rats with chronic cerebral hypoperfusion Journal of Ethnopharmacology (2023) 116326 doi |
| Evaluation of acute oral toxicity, anti-diabetic and antioxidant effects of Aloe vera flowers extract Journal of Ethnopharmacology (2023) 116310 doi |
| In vitro, in vivo and in silico evaluation of analgesic, anti-inflammatory, and anti-pyretic activity of salicylate rich fraction from Gaultheria trichophylla Royle (Ericaceae) Journal of Ethnopharmacology 301 (2023) 115828 doi |
| Integrative analysis of bulk and single-cell gene expression profiles to identify tumor-associated macrophage-derived CCL18 as a therapeutic target of esophageal squamous cell carcinoma Journal of Experimental & Clinical Cancer Research 42 (1) (2023) 51 doi |
| Porphyrins Embedded in Translucent Polymeric Substrates: Fluorescence Preservation and Molecular Docking Studies Journal of Fluorescence (2023) doi |
| Coriander essential oil attenuates dexamethasone-induced acute liver injury through potentiating Nrf2/HO-1 and ameliorating apoptotic signaling Journal of Functional Foods 103 (2023) 105484 doi |
| FolE gene expression for folic acid productivity from optimized and characterized probiotic Lactobacillus delbrueckii Journal of Genetic Engineering and Biotechnology 21 (1) (2023) 169 doi |
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| Identifying non-nucleoside inhibitors of RNA-dependent RNA-polymerase of SARS-CoV-2 through per-residue energy decomposition-based pharmacophore modeling, molecular docking, and molecular dynamics simulation Journal of Infection and Public Health 16 (4) (2023) 501-519 doi |
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| How Cu(II) binding affects structure and dynamics of α-synuclein revealed by molecular dynamics simulations Journal of Inorganic Biochemistry 239 (2023) 112068 doi |
| Synthesis, characterization and identification of inhibitory activity on the main protease of COVID-19 by molecular docking strategy of (4-oxo-piperidinium ethylene acetal) trioxonitrate Journal of King Saud University (2023) 102758 doi |
| In vitro Leishmanicidal potential and silico study of flavonoids isolated from Pistacia integerrima Stew ex Brandis Journal of King Saud University (2023) 102572 doi |
| Inhibition of SARS-CoV2 viral infection with natural antiviral plants constituents: an in-silico approach Journal of King Saud University (2023) 102534 doi |
| Berberine Loaded Thermosensitive Lipid Nanoparticles: In Vitro Characterization, In Silico Study, and In Vivo Anti-arthritic Effect Journal of Liposome Research (2023) 1-44 doi |
| Investigation of enhanced third-order optical nonlinearity in novel coenzyme A capped silver nanoparticles Journal of Materials Chemistry C (2023) doi |
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| Interaction of anti-inflammatory drug nimesulide with ionic and non-ionic surfactant micelles: Insights from spectral and bioinformatics approach Journal of Molecular Liquids 392 (2023) 123511 doi |
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| Synthesis of some new nanoparticles mixed metal complexes of febuxostat in presence of 2,2′-bipyridine: Characterization, DFT, antioxidant and molecular docking activities Journal of Molecular Liquids (2023) 122460 doi |
| In silico identification of novel stilbenes analogs for potential multi-targeted drugs against Alzheimer’s disease Journal of Molecular Modeling 29 (7) (2023) 209 doi |
| Fungal Duel between Penicillium brasilianum and Aspergillus nomius Results in Dual Induction of Miktospiromide A and Kitrinomycin A Journal of Natural Products (2023) doi |
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| UPLC-Q TOF-MS-Based metabolomics and anti-myocardial ischemia activity of Dioscoreae Nipponicae Rhizoma from different geographical origins Journal of Pharmaceutical and Biomedical Analysis (2023) 115551 doi |
| Development of a robust HTRF assay with USP7 full length protein expressed in E. coli prokaryotic system for the identification of USP7 inhibitors Journal of Pharmaceutical and Biomedical Analysis 227 (2023) 115305 doi |
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| Synthesis, anticancer activity, and molecular docking of new pyrazolo[1,5-a]pyrimidine derivatives Journal of Saudi Chemical Society (2023) 101599 doi |
| The affinity of histamine to serum albumin: Capillary electrophoresis-frontal analysis and in-silico molecular docking approaches Journal of Separation Science n/a (n/a) (2023) 2300391 doi |
| Valuation of environmental influence of recently invented high-performance liquid chromatographic method for hypoglycemic mixtures of gliflozins and metformin in the presence of melamine impurities: Application of molecular modeling simulation approach Journal of Separation Science n/a (n/a) (2023) 2300267 doi |
| An efficient high-speed counter-current chromatography method for the preparative separation of sesquiterpenoids from the rhizomes of Cyperus rotundus L. combined with evaluation of the anti-inflammation activity in vitro and molecular docking Journal of Separation Science n/a (n/a) (2023) 2300042 doi |
| Design of new captopril mimics as promising ACE inhibitors: ADME, pharmacophore, molecular docking and dynamics simulation with MM-PBSA and PCA calculations Journal of Taibah University for Science 17 (1) (2023) 2210348 doi |
| Synthesis, molecular modelling and biological evaluation of new 4-aminothiophene and thienopyrimidine compounds Journal of Taibah University for Science 17 (1) (2023) 2164993 doi |
| Miniaturized Chip Integrated Ecological Sensor for the Quantitation of Milnacipran Hydrochloride in the Presence of Its Impurities in Dosage Form and Human Plasma Journal of The Electrochemical Society (2023) doi |
| Green Assay of Tolmetin Sodium Using Solid Contact Potentiometric Sensor Doped with Ionophore and Supported with Docking Study: Application to Human Plasma and Pharmaceutical Formulations Journal of The Electrochemical Society (2023) doi |
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| New insights into the binding of PF4 to long heparin oligosaccharides in ultra-large complexes using mass spectrometry Journal of Thrombosis and Haemostasis (2023) doi |
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| Hydrodynamic Control of Alzheimer Aβ Fibrillation with Glucosaminic Acid Containing Click-Cyclized β-Bodies Journal of the American Chemical Society (2023) doi |
| Peptide-Based Coacervate Protocells with Cytoprotective Metal–Phenolic Network Membranes Journal of the American Chemical Society (2023) doi |
| Engineering C–C Bond Cleavage Activity into a P450 Monooxygenase Enzyme Journal of the American Chemical Society (2023) doi |
| Genome-Wide Association Analysis of Protein-Coding Variants in IgA Nephropathy Journal of the American Society of Nephrology (2023) doi |
| In vitro synergistic effect of hesperidin and doxorubicin downregulates epithelial-mesenchymal transition in highly metastatic breast cancer cells Journal of the Egyptian National Cancer Institute 35 (1) (2023) 6 doi |
| In-silico profiling, design, molecular docking computation, and drug kinetic model evaluation of novel curcumin derivatives as potential anticancer agents Journal of the Indian Chemical Society 100 (4) (2023) 100979 doi |
| Computational investigation into Nirematrelvir/Ritonavir synergetic efficiency compared with some approved antiviral drugs targeting main protease (Mpro) SARS-CoV-2 Omicron variant Journal of the Indian Chemical Society (2023) 100891 doi |
| Computational investigation into Nirematrelvir/Ritonavir synergetic efficiency compared with some approved antiviral drugs targeting main protease (Mpro) SARS-CoV-2 Omicron variant Journal of the Indian Chemical Society (2023) 100891 doi |
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| Vetting of new N-furfurylated p-chlorophenyl-1,2,4-triazole acetamides as lipoxygenase inhibitors assisted with in vitro and in silico studies Journal of the Iranian Chemical Society (2023) doi |
| Computer-aided approach for the identification of lead molecules as the inhibitors of cholinesterase’s and monoamine oxidases: novel target for the treatment of Alzheimer’s disease Journal of the Serbian Chemical Society (2023) doi |
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| Molecular Docking and Simulation Binding Analysis of Boeravinone B with Caspase-3 and EGFR of Hepatocellular Carcinoma Letters in Drug Design & Discovery 20 (2) (2023) 238-244 doi |
| DFT, FMO, ESP, Molecular Docking and Molecular Dynamics Simulations of Bis-2-(2-Phenethyl)Chromone as a Potential PPAR Agonist Letters in Organic Chemistry 20 (7) (2023) 678-687 doi |
| Significance of Molecular Docking in Developing Potent Antimicrobial 1,3,4-Thiadiazole Derivatives Letters in Organic Chemistry 20 (5) (2023) 423-437 doi |
| Morin suppresses mTORc1/IRE-1α/JNK and IP3R-VDAC-1 pathways: Crucial mechanisms in apoptosis and mitophagy inhibition in experimental Huntington's disease, supported by in silico molecular docking simulations Life Sciences (2023) 122362 doi |
| 2-Pentadecyl-2-oxazoline inhibits lipopolysaccharide-induced microglia activation interfering with TLR4 signaling Life Sciences 335 (2023) 122242 doi |
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| Microplastics in canned, salt-dried, and instant sea cucumbers sold for human consumption Marine Pollution Bulletin 192 (2023) 115040 doi |
| What is the role of current mass spectrometry in pharmaceutical analysis? Mass Spectrometry Reviews n/a (n/a) (2023) doi |
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| Design, Synthesis, Spectroscopic Studies, DFT, TD-DFT/PCM Calculations, and Molecular Docking Studies on the anti-SARS and anti-COVID-19 Activities of Novel Benzidine Bis Azo 1-(2-Hydroxy-3-Naphthoic Acid) Complexes with Some Transition Metal Ions Polycyclic Aromatic Compounds (2023) 1-32 doi |
| Computational Design of Azine-Linked Hybrids of 2-Indolinone-Thiazolodine Scaffold as Novel and Promising Quorum Sensing Inhibitors Polycyclic Aromatic Compounds (2023) 1-24 doi |
| Numerous Heterocyclic Compounds with an Isonicotinic Moiety have Been Studied for Their Synthesis, Antibacterial, Anticancer, Docking Simulation, and DFT Characteristics Polycyclic Aromatic Compounds (2023) 1-42 doi |
| In-Silico Evaluation, Chemical Reactivity, and Covalent Docking Study of Various Quinazolines and Pyridopyrimidines as Inhibitors for the Epidermal Growth Factor Receptor Polycyclic Aromatic Compounds (2023) 1-26 doi |
| Antibacterial Activity and in Silico Investigation of 2-[(3-Substitutedphenyl) Azomethine] Phenol as anti-SARS-CoV-2 Mpro and anti-Plasmodium falciparum Agents Polycyclic Aromatic Compounds (2023) 1-24 doi |
| Lipase as Biocatalyst- for Synthesis of Phenol by Using Box–Behnken Design Polycyclic Aromatic Compounds (2023) 1-12 doi |
| Construction, molecular docking simulation and evaluation of electrochemical properties of polymeric nanospheres comprising novel synthesized monomer via green microemulsion polymerization Polymers for Advanced Technologies n/a (n/a) (2023) e6248 doi |
| Exploring the Potential of Drug Repurposing: Detection of Cystic Fibrosis Transmembrane Conductance Regulator as a Biomarker in Breast Cancer Patients Precision Medicine Communications 3 (01) (2023) |
| Structural and thermodynamic framework for PIEZO1 modulation by small molecules Proceedings of the National Academy of Sciences 120 (50) (2023) e2310933120 doi |
| Surface patches induce nonspecific binding and phase separation of antibodies Proceedings of the National Academy of Sciences 120 (15) (2023) e2210332120 doi |
| Molecular modification based on site-directed mutagenesis improves the substrate specificity of β-ester acyltransferase for L-carnosine synthesis Process Biochemistry (2023) doi |
| Machine learning combined with molecular simulations to screen α-amylase inhibitors as compounds that regulate blood sugar Process Biochemistry (2023) doi |
| Combining in vitro and in silico studies to unravel the antifungal potential of chitinase from a marine bacterial isolate Cellulosimicrobium cellulans RS7 Process Biochemistry 134 (2023) 88-100 doi |
| In silico genotoxicity prediction by similarity search and machine learning algorithm: optimization and validation of the method for High Energetic Materials Propellants, Explosives, Pyrotechnics n/a (n/a) (2023) doi |
| A complex network of interdomain interactions underlies the conformational ensemble of monomeric TDP-43 and modulates its phase behavior Protein Science n/a (n/a) (2023) e4891 doi |
| From Haemadin to Haemanorm: Synthesis and Characterization of Full-length Haemadin from the leech Haemadipsa sylvestris and of a Novel Bivalent, Highly Potent Thrombin Inhibitor (Haemanorm) Protein Science n/a (n/a) (2023) e4825 doi |
| Phage display assisted discovery of a pH-dependent anti-α-cobratoxin antibody from a natural variable domain library Protein Science n/a (n/a) (2023) e4821 doi |
| Mapping roles of active site residues in the acceptor site of the PA3944 Gcn5-related N-acetyltransferase (GNAT) enzyme Protein Science n/a (n/a) (2023) e4725 doi |
| NKp46-specific single domain antibodies enable facile engineering of various potent NK cell engager formats Protein Science n/a (n/a) (2023) e4593 doi |
| Analysis of the interaction of UBE2Q1 with B4GALT1 and P53: Experimental and molecular modeling study Protein and peptide letters (2023) doi |
| Sulfated Penta-Galloyl Glucopyranoside (SPGG) Is Glycosaminoglycan Mimetic Allosteric Inhibitor of Cathepsin G RPS Pharmacy and Pharmacology Reports (2023) rqad001 doi |
| Exploring novel derivatives of isatin-based Schiff bases as multi-target agents: design, synthesis, in vitro biological evaluation, and in silico ADMET analysis with molecular modeling simulations RSC Advances 13 (14) (2023) 9281-9303 doi |
| Design, synthesis, in silico studies, and biological evaluation of novel pyrimidine-5-carbonitrile derivatives as potential anti-proliferative agents, VEGFR-2 inhibitors and apoptotic inducers RSC Advances 13 (32) (2023) 22122-22147 doi |
| Reinvestigation of Passerini and Ugi scaffolds as multistep apoptotic inducers via dual modulation of caspase 3/7 and P53-MDM2 signaling for halting breast cancer RSC Advances 13 (40) (2023) 27722-27737 doi |
| Design of screen-printed potentiometric platform for sensitive determination of mirabegron in spiked human plasma; molecular docking and transducer optimization RSC Advances 13 (33) (2023) 23138-23146 doi |
| Unsupervised deep learning for molecular dynamics simulations: a novel analysis of protein–ligand interactions in SARS-CoV-2 Mpro RSC Advances 13 (48) (2023) 34249-34261 doi |
| Exploring cyclin-dependent kinase inhibitors: a comprehensive study in search of CDK-6 inhibitors using a pharmacophore modelling and dynamics approach RSC Advances 13 (48) (2023) 33770-33785 doi |
| Efficient enzymatic synthesis of chiral 2,3-dihydro-1,4-benzodioxane motif using engineered Candida antarctica lipase B RSC Advances 13 (27) (2023) 18953-18959 doi |
| Design, green synthesis, and quorum sensing quenching potential of novel 2-oxo-pyridines containing a thiophene/furan scaffold and targeting a LasR gene on P. aeruginosa RSC Advances 13 (39) (2023) 27363-27384 doi |
| 2,1-Benzothiazine – (quinolin/thiophen)yl hydrazone frameworks as new monoamine oxidase inhibitory agents; synthesis, in vitro and in silico investigation RSC Advances 13 (3) (2023) 1701-1710 doi |
| Evaluating the ability of end-point methods to predict the binding affinity tendency of protein kinase inhibitors RSC Advances 13 (36) (2023) 25118-25128 doi |
| New supramolecules of bis(acylhydrazones)-linked bisphenol sulfide for Alzheimer's: targeting cholinesterases by in vitro and in silico approaches RSC Advances 13 (36) (2023) 25379-25390 doi |
| Tail-approach based design, synthesis, and cytotoxic evaluation of novel disubstituted and trisubstituted 1,3-thiazole benzenesulfonamide derivatives with suggested carbonic anhydrase IX inhibition mechanism RSC Advances 13 (34) (2023) 24003-24022 doi |
| EGFR and PI3K/m-TOR inhibitors: design, microwave assisted synthesis and anticancer activity of thiazole–coumarin hybrids RSC Advances 13 (42) (2023) 29070-29085 doi |
| Synthesis of novel coumarin–hydrazone hybrids as α-glucosidase inhibitors and their molecular docking studies RSC Advances 13 (37) (2023) 26229-26238 doi |
| Synthesis, characterization and biological evaluation of pyrazole-based benzene sulfonamides as inhibitors of human carbonic anhydrase II, IX and XII RSC Advances 13 (27) (2023) 18461-18479 doi |
| One-pot synthesis of pyrazolo[4,3-d]thiazole derivatives containing α-aminophosphonate as potential Mur A inhibitors against MDR pathogens with radiosterilization and molecular modeling simulation RSC Advances 13 (49) (2023) 34756-34771 doi |
| Antimicrobial and antiviral evaluation of compounds from Holoptelea integrifolia: in silico supported in vitro study RSC Advances 13 (46) (2023) 32473-32486 doi |
| Pyrrolizine/indolizine-bearing (un)substituted isoindole moiety: design, synthesis, antiproliferative and MDR reversal activities, and in silico studies RSC Advances 13 (44) (2023) 30753-30770 doi |
| Naturally occurring phenylethanoids and phenylpropanoids: antimalarial potential RSC Advances 13 (38) (2023) 26804-26811 doi |
| Antioxidant activity of novel nitrogen scaffold with docking investigation and correlation of DFT stimulation RSC Advances 13 (21) (2023) 14580-14593 doi |
| Exploitation of multi-walled carbon nanotubes/Cu(ii)-metal organic framework based glassy carbon electrode for the determination of orphenadrine citrate RSC Advances 13 (44) (2023) 31017-31026 doi |
| Anti-Alzheimer activity of new coumarin-based derivatives targeting acetylcholinesterase inhibition RSC Advances 13 (27) (2023) 18496-18510 doi |
| Design, synthesis, and biological evaluation with molecular dynamics study of novel pyrazolo[3,4-d]pyrimidine derivatives as anti-cancer agents RSC Advances 13 (25) (2023) 17074-17096 doi |
| Synthesis and biological evaluation of sulfamoyl benzamide derivatives as selective inhibitors for h-NTPDases RSC Advances 13 (30) (2023) 20909-20915 doi |
| Low-molecular-weight anti-HIV-1 agents targeting HIV-1 capsid proteins RSC Advances 13 (3) (2023) 2156-2167 doi |
| Strebluses E–H, four new stilbene-like derivatives from the stems of Streblus ilicifolius RSC Advances 13 (1) (2023) 570-574 doi |
| Novel 4-thiophenyl-pyrazole, pyridine, and pyrimidine derivatives as potential antitumor candidates targeting both EGFR and VEGFR-2; design, synthesis, biological evaluations, and in silico studies RSC Advances 13 (18) (2023) 12184-12203 doi |
| Novel flurbiprofen clubbed oxadiazole derivatives as potential urease inhibitors and their molecular docking study RSC Advances 13 (37) (2023) 25717-25728 doi |
| Potentiometric determination of mebeverine hydrochloride antispasmodic drug based on molecular docking with different ionophores host–guest inclusion as a theoretical study RSC Advances 13 (2) (2023) 1085-1093 doi |
| New pyrazolopyridine and pyrazolothiazole-based compounds as anti-proliferative agents targeting c-Met kinase inhibition: design, synthesis, biological evaluation, and computational studies RSC Advances 13 (19) (2023) 12889-12905 doi |
| Synthesis of new class of indole acetic acid sulfonate derivatives as ectonucleotidases inhibitors RSC Advances 13 (42) (2023) 29496-29511 doi |
| Novel Piperazine-1,2,3-Triazole Leads for the Potential Treatment of Pancreatic Cancer RSC Medicinal Chemistry (2023) doi |
| Discovery of new 5-substituted-indole-2-carboxamides as dual epidermal growth factor receptor (EGFR)/cyclin dependent kinase-2 (CDK2) inhibitors with potent antiproliferative action RSC Medicinal Chemistry (2023) doi |
| Rational design, synthesis, molecular modeling, biological activity, and mechanism of action of polypharmacological norfloxacin hydroxamic acid derivatives RSC Medicinal Chemistry (2023) doi |
| Insights Into Targeting the SARS-CoV-2: Design, Synthesis, In Silico Studies and Antiviral Evaluation of New Dimethylxanthine Derivatives RSC Medicinal Chemistry (2023) doi |
| The Rational Design of ARUK2007145, a Dual Inhibitor of the α and γ Isoforms of the Lipid Kinase Phosphatidylinositol 5-phosphate 4-kinase (PI5P4K) RSC Medicinal Chemistry (2023) doi |
| Pyridine based dual binding site aromatase (CYP19A1) inhibitors RSC Medicinal Chemistry (2023) doi |
| Designing Photoaffinity Tool Compounds for the Investigation of the DENV NS2B-NS3 Protease Allosteric Binding Pocket RSC Medicinal Chemistry (2023) doi |
| The Sulfonadyns: a class of aryl sulfonamides inhibiting dynamin I GTPase and clathrin mediated endocytosis are anti-seizure in animal models RSC Medicinal Chemistry (2023) doi |
| Design, synthesis and antibacterial evaluation of a novel class of tetrahydrobenzothiophene derivatives RSC Medicinal Chemistry (2023) doi |
| Synthesis and anti-hepatocellular carcinoma evaluation of salicylic acid-modified indole trimethoxy flavonoid derivatives RSC Medicinal Chemistry (2023) doi |
| Improving binding entropy by higher ligand symmetry? – A case study with human matriptase RSC Medicinal Chemistry (2023) doi |
| Development of anti-HBV agents targeting HBV capsid proteins RSC Medicinal Chemistry (2023) doi |
| Dual roles of demethylation in cancer treatment and cardio-function recovery Redox Biology (2023) 102785 doi |
| GSTP1-mediated S-glutathionylation of Pik3r1 is a redox hub that inhibits osteoclastogenesis through regulating autophagic flux Redox Biology 61 (2023) 102635 doi |
| Release of hepatic xanthine oxidase (XO) to the circulation is protective in intravascular hemolytic crisis Redox Biology (2023) 102636 doi |
| Forecast and verification of the active compounds and latent targets of Guyuan decoction in treating frequently relapsing nephrotic syndrome based on network pharmacology Renal Failure 45 (1) (2023) 2184654 doi |
| Phytochemical profiles and novel biofunctions of Dillenia ovata Wall. ex Hook.f. et Thomson: A Vietnamese indigenous medicinal plant Research on Chemical Intermediates (2023) doi |
| Novel polyhydroquinoline Schiff’s base derivatives: synthesis, characterization, in vitro α-glucosidase inhibitory, and molecular docking studies Research on Chemical Intermediates (2023) doi |
| Design, synthesis and antiproliferative evaluation of lipidated 1,3-diaryl propenones and their cyclized pyrimidine derivatives as tubulin polymerization inhibitors Results in Chemistry 6 (2023) 101016 doi |
| Substrates Incorporating Unnatural Amino Acids Are Separately Detectable for Chymotrypsin and Subtilisin with Similar Specificity Results in Chemistry (2023) 101217 doi |
| Prenylated Flavonoids from Dalea genus as Xanthine oxidase inhibitors: in vitro bioactivity evaluation and molecular docking studies Results in Chemistry (2023) 101115 doi |
| Synthesis, characterization, and biological evaluation of some metal complexes containing N and S donor atoms Results in Chemistry (2023) 101052 doi |
| In Vitro Cytotoxic Potential of Ethanol Extract of Dictyopteris acrostichoides Against Human Cancer Cells Revista Brasileira de Farmacognosia (2023) doi |
| Metabolomic Profiling and Cytotoxic Activity of Launaea nudicaulis: Molecular Docking with Topoisomerases Revista Brasileira de Farmacognosia (2023) doi |
| N-Arylacetamide derivatives of methyl 1,2-benzothiazine-3-carboxylate as potential drug candidates for urease inhibition Royal Society Open Science 10 (4) (2023) 230104 doi |
| Synthesis and Biological Activities of Some 3,5-Disubstituted-6-Oxo-1,2,4-Triazine-2-Thiocarboxamide Derivatives as Anti-Breast Cancer (MCF) and α-Glucosidase Inhibitors Russian Journal of Bioorganic Chemistry (2023) doi |
| Synthesis, Biological Evaluation, and Molecular Docking Study of New Pyrazoline-Based Compounds Russian Journal of General Chemistry 93 (10) (2023) 2608-2620 doi |
| 1,2,3-Benzotriazoles as Potential Leads for Gastric and Peptic Ulcer Management. In Vitro Urease Inhibitory Activity and Molecular Docking Study Russian Journal of Organic Chemistry 59 (9) (2023) 1563-1576 doi |
| Synthesis and Antimicrobial, Antioxidant, ADME-T, and Molecular Docking Studies of Imidazo[1,2-a]pyridine Derivatives Russian Journal of Organic Chemistry 59 (7) (2023) 1237-1247 doi |
| Synthesis and Molecular Docking Study of Bis-Indolylmethane Thiourea Derivatives as Anti-Alzheimer Agents Russian Journal of Organic Chemistry 59 (1) (2023) 181-189 doi |
| Synthesis, β-Glucuronidase Inhibitory Activity, and Molecular Docking Study of Oxazole Derivatives Russian Journal of Organic Chemistry 59 (1) (2023) 174-180 doi |
| Utilizing machine learning techniques to predict the blood-brain barrier permeability of compounds detected using LCQTOF-MS in Malaysian Kelulut honey SAR and QSAR in Environmental Research (2023) 1-26 doi |
| α-Glucosidase and α-Amylase Inhibitory Activity of Flavonols from Stenochlaena palustris (Burm.f.) Bedd Saudi Pharmaceutical Journal (2023) 101940 doi |
| In vitro anti-inflammatory, antidiabetic, antibacterial, and in silico studies of Ferruginan A isolated from Olea ferruginea Royle (Oleaceae) Saudi Pharmaceutical Journal 31 (12) (2023) 101868 doi |
| Phytochemical characterization and anti-arthritic potential of Croton bonplandianus leaves extract: In-vivo and in-silico approach Saudi Pharmaceutical Journal (2023) 101860 doi |
| Dermato-cosmeceutical properties of Pseudobombax ellipticum (Kunth) Dugand: Chemical profiling, in vitro and in silico studies Saudi Pharmaceutical Journal (2023) 101778 doi |
| Benzo[g]quinazolines as antifungal against candidiasis: screening, molecular docking, and QSAR investigations Saudi Pharmaceutical Journal (2023) doi |
| Peptide-guided lipid nanoparticles deliver mRNA to the neural retina of rodents and nonhuman primates Science Advances 9 (2) (2023) eadd4623 doi |
| Self-adjuvant Astragalus polysaccharide-based nanovaccines for enhanced tumor immunotherapy: a novel delivery system candidate for tumor vaccines Science China Life Sciences (2023) doi |
| Design of a novel chimeric peptide via dual blockade of CD47/SIRPα and PD-1/PD-L1 for cancer immunotherapy Science China Life Sciences (2023) doi |
| Cytoplasmic isoleucyl tRNA synthetase as an attractive multistage antimalarial drug target Science Translational Medicine 15 (686) (2023) eadc9249 doi |
| The RSVPreF3-AS01 vaccine elicits broad neutralization of contemporary and antigenically distant respiratory syncytial virus strains Science Translational Medicine 15 (710) (2023) eadg6050 doi |
| An integrated assessment of ecological and human health risks of per- and polyfluoroalkyl substances through toxicity prediction approaches Science of The Total Environment (2023) 167213 doi |
| Adverse effects of contamination by fipronil and its derivatives on growth, molting, and gene expression in the mysid crustacean, Americamysis bahia, in Japanese estuaries Science of The Total Environment (2023) 164595 doi |
| Adverse effects of sulfamethoxazole on locomotor behavior and lipid metabolism by inhibiting acetylcholinesterase and lipase in Daphnia magna Science of The Total Environment (2023) 164631 doi |
| Ecotoxicological evaluation of oxidative stress-mediated neurotoxic effects, genetic toxicity, behavioral disorders, and the corresponding mechanisms induced by fluorene-contaminated soil targeted to earthworm (Eisenia fetida) brain Science of The Total Environment 871 (2023) 162014 doi |
| Response pathways of superoxide dismutase and catalase under the regulation of triclocarban-triggered oxidative stress in Eisenia foetida: Comprehensive mechanism analysis based on cytotoxicity and binding model Science of The Total Environment 854 (2023) 158821 doi |
| In-silico investigations of novel tacrine derivatives potency against Alzheimer's disease Scientific African (2023) e02048 doi |
| In silico study of (thio)xanthones-mediated P-glycoprotein activation Scientific Letters 1 (Sup 1) (2023) doi |
| In Vitro Detection of S100B and Severity Evaluation of Traumatic Brain Injury Based on Biomimetic Peptide-Modified Nanochannels Small n/a (n/a) (2023) 2306809 doi |
| Hypoglycemic, anti-inflammatory, and anti-aging potential of Canthium coromandelicum (Burm.f.) Alston leaf extracts: In vitro and in silico ADMET studies South African Journal of Botany 161 (2023) 377-387 doi |
| Wound healing potential of Narcissus pseudonarcissus L. bulbs supported with chemical and molecular docking investigations South African Journal of Botany 157 (2023) 490-501 doi |
| Chemical composition and in vivo/in silico anti-inflammatory activity of an antioxidant, non-toxic essential oil from Thymus algeriensis Boiss & Reut South African Journal of Botany 157 (2023) 64-74 doi |
| An emerging flavone glycoside from Phyllanthus emblica L.: As promiscuous enzyme inhibitor and potential therapeutic in chronic diseases South African Journal of Botany 153 (2023) 290-296 doi |
| A comparative analysis of leaf essential oil profile, in vitro biological properties and in silico studies of four Indian Guava (Psidium guajava L.) cultivars, a promising source of functional food South African Journal of Botany 153 (2023) 357-369 doi |
| New neuroprotective sesquiterpene lactate esters from carotol biotransformation South African Journal of Botany 153 (2023) 163-171 doi |
| Eco-friendly-assessed micellar-fluorimetric platform for concurrent analysis of empagliflozin and prucalopride succinate in biological fluids: Docking simulation Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 296 (2023) 122715 doi |
| Synthesis, crystal structure, spectroscopic and computational investigations of the newly synthesized Schiff bases scaffold as enzyme inhibitor Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2023) 122864 doi |
| Micellar-enhanced and green-assessed first-derivative synchronous spectrofluorimetric approach for concurrent determination of alfuzosin hydrochloride and solifenacin succinate in different matrices: Docking simulation Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2023) 122442 doi |
| Potential toxicity of bisphenol A to α-chymotrypsin and the corresponding mechanisms of their binding Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 285 (2023) 121910 doi |
| Perception of the interaction behavior between pepsin and the antimicrobial drug secnidazole with combined experimental spectroscopy and computer-aided techniques Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2023) 122336 doi |
| Synthesis, antiproliferative evaluation and in silico studies of a novel steroidal spiro morpholinone Steroids 192 (2023) 109173 doi |
| Establishing a substrate-assisted mechanism for the pre-transfer editing in SerRS and IleRS: a QM/QM investigation Structural Chemistry (2023) doi |
| K2CO3-nanoparticles catalyzed the synthesis of 3-arylidine imidazo[1,2-c]pyrimidine candidates: Cytotoxic activity and docking study Synthetic Communications (2023) 1-14 doi |
| Predicting Human Bioavailability of Subcutaneously Administered Monoclonal Antibodies Using Non-human Primate Linear Clearance and Antibody Isoelectric Point The AAPS Journal 25 (4) (2023) 53 doi |
| Predicting Human Bioavailability of Subcutaneously Administered Fusion Proteins and Monoclonal Antibodies Using Human Intravenous Clearance or Antibody Isoelectric Point The AAPS Journal 25 (3) (2023) 31 doi |
| Adenine nucleotide translocase: Current knowledge in post-translational modifications, regulations and pathological implications for human diseases The FASEB Journal 37 (6) (2023) e22953 doi |
| Talcarpones A and B: bisnaphthazarin-derived metabolites from the Australian fungus Talaromyces johnpittii sp. nov. MST-FP2594 The Journal of Antibiotics (2023) doi |
| The potential target of bithionol against Staphylococcus aureus: design, synthesis and application of biotinylated probes Bio-A2 The Journal of Antibiotics (2023) doi |
| Analysis of thermostability for seven Phe to Ala and six Pro to Gly mutants in the Fab constant region of adalimumab The Journal of Biochemistry (2023) mvad047 doi |
| Structural and energetic basis for differential binding of Ebola and Marburg virus glycoproteins to a bat-derived Niemann-Pick C1 protein The Journal of Infectious Diseases (2023) jiad120 doi |
| Interaction of Odoroside A, A Known Natural Cardiac Glycoside, with Na+/K+-ATPase The Journal of Membrane Biology (2023) doi |
| Landscape of In Silico Tools for Modeling Covalent Modification of Proteins: A Review on Computational Covalent Drug Discovery The Journal of Physical Chemistry B (2023) doi |
| From De Novo Design to Redesign: Harnessing Computational Protein Design for Understanding SARS-CoV-2 Molecular Mechanisms and Developing Therapeutics The Journal of Physical Chemistry B (2023) doi |
| Accurate Dimension Prediction for Low-Dimensional Organic–Inorganic Halide Perovskites via a Self-Established Machine Learning Strategy The Journal of Physical Chemistry Letters (2023) 7323-7330 doi |
| Structure-based virtual screening identifies small-molecule inhibitors of O-fucosyltransferase SPINDLY in Arabidopsis The Plant Cell (2023) koad299 doi |
| An unexpected hydratase synthesizes the green light-absorbing pigment fucoxanthin The Plant Cell (2023) koad116 doi |
| PbrbZIP15 promotes sugar accumulation in pear via activating the transcription of the glucose isomerase gene PbrXylA1 The Plant Journal n/a (n/a) (2023) doi |
| Synthesis and Characterisation of Chickpea Peptides-Zinc Chelates Having ACE2 Inhibitory Activity The Protein Journal (2023) doi |
| Exploring Cardiac Impact of Oral Nicotine Exposure in a Transplantable Neoplasm Mice Model: Insights from Biochemical Analysis, Morphometry, and Molecular Docking: Chlorella vulgaris Green Algae Support Toxicology (2023) 153629 doi |
| LC–ESI–MS phenolic contents assessment, antioxidant, and protective ability of Punica granatum root bark extract against ethanol-induced gastric ulcer in rats: in silico H+, K+-ATPase inhibitory pathway study Toxicology Research (2023) tfad006 doi |
| Estimating drug-induced liver injury risk by in vitro molecular initiation response and pharmacokinetic parameters for during early drug development Toxicology Research (2023) tfac083 doi |
| Inhibitors of SARS-CoV-2 main protease: Biological efficacy and toxicity aspects Toxicology in Vitro (2023) 105640 doi |
| Application of computational methods in the design of molecularly imprinted polymers (review) TrAC Trends in Analytical Chemistry (2023) 117480 doi |
| Recent advances and application of machine learning in food flavor prediction and regulation Trends in Food Science & Technology (2023) doi |
| Targeting galectin-3 in inflammatory and fibrotic diseases Trends in Pharmacological Sciences (2023) doi |
| Estimation of Hydrazone Derivative Compounds as Anti-Bacterial Agents Against Staphylococcus aureous Through Molecular Docking and Self Consisted Field Trends in Sciences 20 (8) (2023) 5593 doi |
| Inhibiting thioredoxin glutathione reductase is a promising approach to controlling Cryptocaryon irritans infection in fish Veterinary Parasitology (2023) 109972 doi |
| Identification of potential oligo-1,6-glucosidase inhibitors in Distichochlamys citrea M.F. Newman essential oil Vietnam Journal of Chemistry n/a (n/a) (2023) doi |
| In silico screening of SARS-CoV2 helicase using African natural products: Docking and molecular dynamics approaches Virology (2023) 109863 doi |
| Genetic conservation across SARS-CoV-2 non-structural proteins – Insights into possible targets for treatment of future viral outbreaks Virology (2023) doi |
| Superior anti-pulmonary viral potential of Natrialba sp. M6-producing surfactin and C50 carotenoid pigment with unveiling its action modes Virology Journal 20 (1) (2023) 249 doi |
| A study on the effect of natural products against the transmission of B.1.1.529 Omicron Virology Journal 20 (1) (2023) 191 doi |
| Effect of Environmental Factors on Performance of Bioreactor with Immobilized Petroleum-Degrading Bacteria Beads Water, Air, & Soil Pollution 234 (8) (2023) 532 doi |
| Bonding and noncovalent interactions effects in 2,6-dimethylpiperazine-1,4-diium oxalate oxalic acid: DFT calculation, topological analysis, NMR and molecular docking studies Zeitschrift für Physikalische Chemie (2023) doi |
| Differential interaction patterns of opioid analgesics with µ opioid receptors correlate with ligand-specific voltage sensitivity eLife 12 (2023) e91291 doi |
| Structure-affinity and structure-residence time relationships of macrocyclic Gαq protein inhibitors iScience (2023) doi |
| A novel IRE1 kinase inhibitor for adjuvant glioblastoma treatment iScience (2023) doi |
| Genetics of tolerance in honey bees to the neonicotinoid clothianidin iScience (2023) doi |
| TRYBE®: an Fc-free antibody format with three monovalent targeting arms engineered for long in vivo half-life mAbs 15 (1) (2023) 2160229 doi |
| Generation and engineering of potent single domain antibody-based bispecific IL-18 mimetics resistant to IL-18BP decoy receptor inhibition mAbs 15 (1) (2023) 2236265 doi |
| Ranking mAb–excipient interactions in biologics formulations by NMR spectroscopy and computational approaches mAbs 15 (1) (2023) 2212416 doi |
| Small-Molecule Inhibitor of Flaviviral NS3-NS5 Interaction with Broad-Spectrum Activity and Efficacy In Vivo mBio 0 (0) (2023) e03097-22 doi |
| Cell division factor ZapE regulates Pseudomonas aeruginosa biofilm formation by impacting the pqs quorum sensing system mLife n/a (n/a) (2023) doi |
| The Phospholipase A1 Activity of Glycerol Ester Hydrolase (Geh) Is Responsible for Extracellular 2-12(S)-Methyltetradecanoyl-Lysophosphatidylglycerol Production in Staphylococcus aureus mSphere 0 (0) (2023) e00031-23 doi |
| Synthesis of new class of indole acetic acid sulfonate derivatives as ectonucleotidases inhibitors RSC advances 13 (42) (2023) 29496-29511 doi |
| Comparison of Docking Scoring Functions by InterCriteria Analysis on a Set of Protein Targets Related to Alzheimer and Parkinson Diseases Recent Contributions to Bioinformatics and Biomedical Sciences and Engineering Springer Nature Switzerland (2023) 98-110 doi |
| Small-molecule exhibits anti-tumor activity by targeting the RNA m6A reader IGF2BP3 in ovarian cancer American journal of cancer research 13 (10) (2023) 4888-4902 |
| Investigation of the Impact of Saccharides on the Relative Activity of Trypsin and Catalase after Droplet and Spray Drying Pharmaceutics 15 (10) (2023) doi |
| Evaluation of Acute and Sub-Acute Toxicity, Oxidative Stress and Molecular Docking of Two Nitrofuranyl Amides as Promising Anti-Tuberculosis Agents Biomolecules 13 (8) (2023) doi |
| Urinary ACE Phenotyping as a Research and Diagnostic Tool: Identification of Sex-Dependent ACE Immunoreactivity Biomedicines 11 (3) (2023) doi |
| Design, Synthesis, and Biological Evaluation of Indole-2-carboxamides as Potential Multi-Target Antiproliferative Agents Pharmaceuticals 16 (7) (2023) doi |
| Computational Modeling of Kinase Inhibitors as Anti-Alzheimer Agents Computational Modeling of Drugs Against Alzheimer’s Disease Springer US (2023) 127-163 doi |
| Synthesis of New Triazole-Based Thiosemicarbazone Derivatives as Anti-Alzheimer’s Disease Candidates: Evidence-Based In Vitro Study Molecules 28 (1) (2023) doi |
| Molecular Modelling Study and Antibacterial Evaluation of Diphenylmethane Derivatives as Potential FabI Inhibitors Molecules 28 (7) (2023) doi |
| Investigation of the Fuzzy Complex between RSV Nucleoprotein and Phosphoprotein to Optimize an Inhibition Assay by Fluorescence Polarization International Journal of Molecular Sciences 24 (1) (2023) doi |
| Antibiofilm and Anti-Quorum-Sensing Activities of Novel Pyrazole and Pyrazolo[1,5-a]pyrimidine Derivatives as Carbonic Anhydrase I and II Inhibitors: Design, Synthesis, Radiosterilization, and Molecular Docking Studies Antibiotics 12 (1) (2023) doi |
| Benzoquinoline Chemical Space: A Helpful Approach in Antibacterial and Anticancer Drug Design Molecules 28 (3) (2023) doi |
| Synthesis of New Organoselenium-Based Succinanilic and Maleanilic Derivatives and In Silico Studies as Possible SARS-CoV-2 Main Protease Inhibitors Inorganics 11 (8) (2023) doi |
| Phenylpyrazolone-1,2,3-triazole Hybrids as Potent Antiviral Agents with Promising SARS-CoV-2 Main Protease Inhibition Potential Pharmaceuticals 16 (3) (2023) doi |
| Analytical Method for Experimental Validation of Computer-Designed Antibody Computer-Aided Antibody Design Springer US (2023) 409-433 doi |
| Protein–Protein Interaction Modelling with the Fragment Molecular Orbital Method Computer-Aided Antibody Design Springer US (2023) 295-305 doi |
| Identification of a New Drug Binding Site in the RNA-Dependent-RNA-Polymerase (RdRp) Domain BioMedInformatics 3 (4) (2023) 885-907 doi |
Metabolites 13 (5) (2023) doi |
| In Silico Targeting of Fascin Protein for Cancer Therapy: Benchmarking, Virtual Screening and Molecular Dynamics Approaches Molecules 28 (3) (2023) doi |
| Synthesis, DFT Studies, Molecular Docking and Biological Activity Evaluation of Thiazole-Sulfonamide Derivatives as Potent Alzheimer’s Inhibitors Molecules 28 (2) (2023) doi |
| In Vitro and In Silico Studies on Angiotensin I-Converting Enzyme Inhibitory Peptides Found in Hydrophobic Domains of Porcine Elastin Molecules 28 (8) (2023) doi |
| Anti-Inflammatory and Anti-Diabetic Activity of Ferruginan, a Natural Compound from Olea ferruginea Processes 11 (2) (2023) doi |
| Neuroprotective Effects of Savinin on LPS-Induced Neuroinflammation In Vivo via Regulating MAPK/NF-κB Pathway and NLRP3 Inflammasome Activation Molecules 28 (4) (2023) doi |
| Chapter 15 Basic Biotechniques for Bioprocess and Bioentrepreneurship Academic Press (2023) 225-242 doi |
| Structural Characterization of Nanobodies during Germline Maturation Biomolecules 13 (2) (2023) doi |
| Circulating Soluble Urokinase Plasminogen Activator Receptor as a Predictive Indicator for COVID-19-Associated Acute Kidney Injury and Mortality: Clinical and Bioinformatics Analysis International Journal of Molecular Sciences 24 (8) (2023) doi |
| Novel Tetrahydro-[1,2,4]triazolo[3,4-a]isoquinoline Chalcones Suppress Breast Carcinoma through Cell Cycle Arrests and Apoptosis Molecules 28 (8) (2023) doi |
| Blood ACE Phenotyping for Personalized Medicine: Revelation of Patients with Conformationally Altered ACE Biomedicines 11 (2) (2023) doi |
| Anandamide Reuptake Inhibitor (VDM11) as a Possible Candidate for COVID 19 Associated Depression; a Combination of Network Pharmacology, Molecular Docking and In Vivo Experimental Analysis Processes 11 (1) (2023) doi |
| Cholinesterase Inhibitors from an Endophytic Fungus Aspergillus niveus Fv-er401: Metabolomics, Isolation and Molecular Docking Molecules 28 (6) (2023) doi |
| Rational Design, Synthesis, Separation, and Characterization of New Spiroxindoles Combined with Benzimidazole Scaffold as an MDM2 Inhibitor Separations 10 (4) (2023) doi |
| Computational and Experimental Drug Repurposing of FDA-Approved Compounds Targeting the Cannabinoid Receptor CB1 Pharmaceuticals 16 (12) (2023) doi |
| Papaverinol-N-Oxide: A Microbial Biotransformation Product of Papaverine with Potential Antidiabetic and Antiobesity Activity Unveiled with In Silico Screening Molecules 28 (4) (2023) doi |
| A Novel Approach to Develop New and Potent Inhibitors for the Simultaneous Inhibition of Protease and Helicase Activities of HCV NS3/4A Protease: A Computational Approach Molecules 28 (3) (2023) doi |
| Neuropharmacological Effects of the Dichloromethane Extract from the Stems of Argemone ochroleuca Sweet (Papaveraceae) and Its Active Compound Dihydrosanguinarine Pharmaceuticals 16 (8) (2023) doi |
| Discovery of Small-Molecule Antagonists of Orexin 1/2 Receptors from Traditional Chinese Medicinal Plants with a Hypnotic Effect Pharmaceuticals 16 (4) (2023) doi |
| Computational Modeling of MAO Inhibitors as Anti-Alzheimer Agents Computational Modeling of Drugs Against Alzheimer’s Disease Springer US (2023) 325-353 doi |
| Dissecting Phenotype from Genotype with Clinical Isolates of SARS-CoV-2 First Wave Variants Viruses 15 (3) (2023) doi |
| Additive Anticonvulsant Profile and Molecular Docking Analysis of 5,5′-Diphenylhydantoin Schiff Bases and Phenytoin Biomedicines 11 (11) (2023) doi |
| Anti-Inflammatory, Anti-Oxidant, GC-MS Profiling and Molecular Docking Analyses of Non-Polar Extracts from Five Salsola Species Separations 10 (2) (2023) doi |
| A Competitive Panning Method Reveals an Anti-SARS-CoV-2 Nanobody Specific for an RBD-ACE2 Binding Site Vaccines 11 (2) (2023) doi |
| Synthesis, Cytotoxic, and Computational Screening of Some Novel Indole–1,2,4-Triazole-Based S-Alkylated N-Aryl Acetamides Biomedicines 11 (11) (2023) doi |
| Structural Considerations in Affinity Maturation of Antibody-Based Biotherapeutic Candidates Computer-Aided Antibody Design Springer US (2023) 309-321 doi |
| Medicinal Chemistry of Quinazolines as Anticancer Agents Targeting Tyrosine Kinases Scientia Pharmaceutica 91 (2) (2023) doi |
| A New Anticancer Semisynthetic Theobromine Derivative Targeting EGFR Protein: CADDD Study Life 13 (1) (2023) doi |
| Antibacterial Efficacy of N-(4-methylpyridin-2-yl) Thiophene-2-Carboxamide Analogues against Extended-Spectrum-β-Lactamase Producing Clinical Strain of Escherichia coli ST 131 Molecules 28 (7) (2023) doi |
| Structure-Based Optimization of Antibody-Based Biotherapeutics for Improved Developability: A Practical Guide for Molecular Modelers Computer-Aided Antibody Design Springer US (2023) 219-235 doi |
| Syntheses of 25-Adamantyl-25-alkyl-2-methylidene-1α,25-dihydroxyvitamin D3 Derivatives with Structure–Function Studies of Antagonistic and Agonistic Active Vitamin D Analogs Biomolecules 13 (7) (2023) doi |
| Phytochemical Characterization and Efficacy of Artemisia judaica Extract Loaded Chitosan Nanoparticles as Inhibitors of Cancer Proliferation and Microbial Growth Polymers 15 (2) (2023) doi |
| Synthesis and Molecular Docking of Some Novel 3-Thiazolyl-Coumarins as Inhibitors of VEGFR-2 Kinase Molecules 28 (2) (2023) doi |
| Discovery of Guanfacine as a Novel TAAR1 Agonist: A Combination Strategy through Molecular Modeling Studies and Biological Assays Pharmaceuticals 16 (11) (2023) doi |
| The Impact of Cefepime and Ampicillin/Sulbactam on Preventing Post-Cesarean Surgical Site Infections, Randomized Controlled Trail Antibiotics 12 (12) (2023) doi |
| Resveratrol, a New Allosteric Effector of Hemoglobin, Enhances Oxygen Supply Efficiency and Improves Adaption to Acute Severe Hypoxia Molecules 28 (5) (2023) doi |
| Design, Synthesis and Biological Evaluation of 6-(Imidazo[1,2-a]pyridin-6-yl)quinazoline Derivatives as Anticancer Agents via PI3Kα Inhibition International Journal of Molecular Sciences 24 (7) (2023) doi |
| In Vitro and In Silico Characterization of Curcumin-Loaded Chitosan-PVA Hydrogels: Antimicrobial and Potential Wound Healing Activity Gels 9 (5) (2023) doi |
| Voriconazole Cyclodextrin Based Polymeric Nanobeads for Enhanced Solubility and Activity: In Vitro/In Vivo and Molecular Simulation Approach Pharmaceutics 15 (2) (2023) doi |
| Structure-Based Affinity Maturation of Antibody Based on Double-Point Mutations Computer-Aided Antibody Design Springer US (2023) 323-331 doi |
| Pan-Genomics of Escherichia albertii for Antibiotic Resistance Profiling in Different Genome Fractions and Natural Product Mediated Intervention: In Silico Approach Life 13 (2) (2023) doi |
| The CORAL Software as a Tool to Develop Models for Nanomaterials’ Endpoints QSPR/QSAR Analysis Using SMILES and Quasi-SMILES Springer International Publishing (2023) 351-371 doi |
| Phytochemical Investigation of Three Cystoseira Species and Their Larvicidal Activity Supported with In Silico Studies Marine Drugs 21 (2) (2023) doi |
| Development of Optimal Virtual Screening Strategies to Identify Novel Toll-Like Receptor Ligands Using the DockBox Suite Toll-Like Receptors: Methods and Protocols Springer US (2023) 39-56 doi |
| Evaluation of the Antibacterial Activities of Mangrove Honeybee Propolis Extract and the Identification of Transpeptidase and Transglycosylase as Targets for New Antibiotics Using Molecular Docking Antibiotics 12 (7) (2023) doi |
| Drug Candidates for the Treatment of Alzheimer’s Disease: New Findings from 2021 and 2022 Drugs and Drug Candidates 2 (3) (2023) 571-590 doi |
| Bioactive Metabolite from Endophytic Aspergillus versicolor SB5 with Anti-Acetylcholinesterase, Anti-Inflammatory and Antioxidant Activities: In Vitro and In Silico Studies Microorganisms 11 (4) (2023) doi |
| Discovery of Ureido-Based Apcin Analogues as Cdc20-specific Inhibitors against Cancer Pharmaceuticals 16 (2) (2023) doi |
| In Silico Prediction, Characterization, and Molecular Docking Studies on New Benzamide Derivatives Processes 11 (2) (2023) doi |
| Exploring Proteus mirabilis Methionine tRNA Synthetase Active Site: Homology Model Construction, Molecular Dynamics, Pharmacophore and Docking Validation Pharmaceuticals 16 (9) (2023) doi |
| Nootkatone Mitigated Melamine-Evoked Hepatotoxicity by Featuring Oxidative Stress and Inflammation Interconnected Mechanisms: In Vivo and In Silico Approaches Toxics 11 (9) (2023) doi |
| Redox Targets for Phosphine–Boranes Inorganics 11 (7) (2023) doi |
| Integrating Siderophore Substructures in Thiol-Based Metallo-β-Lactamase Inhibitors Molecules 28 (4) (2023) doi |
| Chapter 15 Nanotechnology and In Silico Tools Elsevier (2023) 203-217 doi |
| Drug Design Methods to Regulate Protein–Protein Interactions Protein-Protein Interactions: Pathophysiological and Therapeutic Aspects: Volume II Springer Nature Singapore (2023) 265-341 doi |
| Chemical Constituents from Ficus sagittifolia Stem Bark and Their Antimicrobial Activities Plants 12 (15) (2023) doi |
| Recombinant Analogs of Sea Anemone Kunitz-Type Peptides Influence P2X7 Receptor Activity in Neuro-2a Cells Marine Drugs 21 (3) (2023) doi |
| Design, Synthesis, Biological Evaluation, and Molecular Dynamics Studies of Novel Lapatinib Derivatives Pharmaceuticals 16 (1) (2023) doi |
| Chapter 14 Phytochemistry, Computational Tools and Databases in Drug Discovery Elsevier (2023) 313-334 doi |
| CADD Approaches and Antiviral Drug Discovery CADD and Informatics in Drug Discovery Springer Nature Singapore (2023) 313-334 doi |
| Rationalizing the Binding Modes of PET Radiotracers Targeting the Norepinephrine Transporter Pharmaceutics 15 (2) (2023) doi |
| Identification of Pinosylvin in Pinus nigra subsp. laricio: A Naturally Occurring Stilbenoid Suppressing LPS-Induced Expression of Pro-Inflammatory Cytokines and Mediators and Inhibiting the JAK/STAT Signaling Pathway Pharmaceuticals 16 (5) (2023) doi |
| Identification of Lignan Compounds as New 6-Phosphogluconate Dehydrogenase Inhibitors for Lung Cancer Metabolites 13 (1) (2023) doi |
| Design, Synthesis, and Anti-Proliferative Action of Purine/Pteridine-Based Derivatives as Dual Inhibitors of EGFR and BRAFV600E Pharmaceuticals 16 (5) (2023) doi |
| Regulation Effectiveness and Mechanism of Biotransformation Pathway on the Toxicity of Microcystin-LR Target to Protein Phosphatase 2A International Journal of Environmental Research and Public Health 20 (2) (2023) doi |
| Structural and Functional Characterization of a New Bacterial Dipeptidyl Peptidase III Involved in Fruiting Body Formation in Myxobacteria International Journal of Molecular Sciences 24 (1) (2023) doi |
| Molecular Modeling Analysis Provides Genotype–Phenotype Correlation Insights in a Patient with Ankyloblepharon-Ectodermal Dysplasia-Clefting Syndrome Genes 14 (6) (2023) doi |
| Biostimulation of Petroleum-Contaminated Soil Using Organic and Inorganic Amendments Plants 12 (3) (2023) doi |
| Cis-Allosteric Regulation of HIV-1 Reverse Transcriptase by Integrase Viruses 15 (1) (2023) doi |
| Molecular Dynamic Simulation Analysis of a Novel Missense Variant in CYB5R3 Gene in Patients with Methemoglobinemia Medicina 59 (2) (2023) doi |
| Inhibition Kinetics and Theoretical Studies on Zanthoxylum chalybeum Engl. Dual Inhibitors of α-Glucosidase and α-Amylase Journal of Xenobiotics 13 (1) (2023) 102-120 doi |
| Antifungal Effect of Metabolites from a New Strain Lactiplantibacillus Plantarum LPP703 Isolated from Naturally Fermented Yak Yogurt Foods 12 (1) (2023) doi |
| Chemical Biology Studies on Aplyronine A, A PPI-Inducing Antitumor Macrolide from Sea Hare New Tide of Natural Product Chemistry Springer Nature Singapore (2023) 59-75 doi |
| Machine Learning Scoring Functions for Drug Discovery from Experimental and Computer-Generated Protein-Ligand Structures: Towards Per-Target Scoring Functions Molecules 28 (4) (2023) doi |
| Identification and Characterization of Glutathione S-transferase Genes in Spodoptera frugiperda (Lepidoptera: Noctuidae) under Insecticides Stress Toxics 11 (6) (2023) doi |
| New Scaffolds of Proteasome Inhibitors: Boosting Anticancer Potential by Exploiting the Synergy of In Silico and In Vitro Methodologies Pharmaceuticals 16 (8) (2023) doi |
| Carborane-Containing Hydroxamate MMP Ligands for the Treatment of Tumors Using Boron Neutron Capture Therapy (BNCT): Efficacy without Tumor Cell Entry International Journal of Molecular Sciences 24 (8) (2023) doi |
| Mangiferin Affects Melanin Synthesis by an Influence on Tyrosinase: Inhibition, Mechanism of Action and Molecular Docking Studies Antioxidants 12 (5) (2023) doi |
| Biological Investigation of 2-Thioxo-benzo[g]quinazolines against Adenovirus Type 7 and Bacteriophage Phi X174: An In Vitro Study Current Issues in Molecular Biology 45 (5) (2023) 3787-3800 doi |
| Pharmacological Chaperones and Protein Conformational Diseases: Approaches of Computational Structural Biology International Journal of Molecular Sciences 24 (6) (2023) doi |
| Design and Synthesis of Novel 5-((3-(Trifluoromethyl)piperidin-1-yl)sulfonyl)indoline-2,3-dione Derivatives as Promising Antiviral Agents: In Vitro, In Silico, and Structure–Activity Relationship Studies Pharmaceuticals 16 (9) (2023) doi |
| Identification and Empiric Evaluation of New Inhibitors of the Multidrug Transporter P-Glycoprotein (ABCB1) International Journal of Molecular Sciences 24 (6) (2023) doi |
| Data-Driven Prediction of the Formation of Co-Amorphous Systems Pharmaceutics 15 (2) (2023) doi |
| A Guide to In Silico Drug Design Pharmaceutics 15 (1) (2023) doi |
| Chapter 2 Computational Approaches in Drug Discovery, Development and Systems Pharmacology Academic Press (2023) 53-93 doi |
| Lessons Learnt from COVID-19: Computational Strategies for Facing Present and Future Pandemics International Journal of Molecular Sciences 24 (5) (2023) doi |
| Chemical and Biological Review of Endophytic Fungi Associated with Morus sp. (Moraceae) and In Silico Study of Their Antidiabetic Potential Molecules 28 (4) (2023) doi |
| Targeting the I7L Protease: A Rational Design for Anti-Monkeypox Drugs? International Journal of Molecular Sciences 24 (8) (2023) doi |
| Docking and Selectivity Studies of Covalently Bound Janus Kinase 3 Inhibitors International Journal of Molecular Sciences 24 (7) (2023) doi |
| Structural Manipulations of Marine Natural Products Inspire a New Library of 3-Amino-1,2,4-Triazine PDK Inhibitors Endowed with Antitumor Activity in Pancreatic Ductal Adenocarcinoma Marine Drugs 21 (5) (2023) doi |
| Pro-Apoptotic Activity of Epi-Obtusane against Cervical Cancer: Nano Formulation, In Silico Molecular Docking, and Pharmacological Network Analysis Pharmaceuticals 16 (11) (2023) doi |
| Discovery of the 3-Amino-1,2,4-triazine-Based Library as Selective PDK1 Inhibitors with Therapeutic Potential in Highly Aggressive Pancreatic Ductal Adenocarcinoma International Journal of Molecular Sciences 24 (4) (2023) doi |
| A Novel Curcumin Arginine Salt: A Solution for Poor Solubility and Potential Anticancer Activities Molecules 28 (1) (2023) doi |
| Bioinformatics and Cheminformatics Tools in Early Drug Discovery Bioinformatics Tools for Pharmaceutical Drug Product Development (2023) 147-181 doi |
| Design, Synthesis, Docking Study, and Antiproliferative Evaluation of Novel Schiff Base–Benzimidazole Hybrids with VEGFR-2 Inhibitory Activity Molecules 28 (2) (2023) doi |
| Chapter 8 Functionalized Carbon Nanomaterials for Theranostic Applications Elsevier (2023) 157-179 doi |
| Computer-Aided Drug Design towards New Psychotropic and Neurological Drugs Molecules 28 (3) (2023) doi |
| Chapter 4 Phytochemistry, Computational Tools and Databases in Drug Discovery Elsevier (2023) 57-88 doi |
| Development of New Molecules Through Molecular Docking Industrial Microbiology and Biotechnology: Emerging concepts in Microbial Technology Springer Nature Singapore (2023) 643-660 doi |
| Computational Tools for Drug Discovery of Anticancer Therapy Targeted Cancer Therapy in Biomedical Engineering Springer Nature Singapore (2023) 887-904 doi |
| Identification of Plant Peptides as Novel Inhibitors of Orthohepevirus A (HEV) Capsid Protein by Virtual Screening Molecules 28 (6) (2023) doi |
| A Comprehensive Review on Cannabis sativa Ethnobotany, Phytochemistry, Molecular Docking and Biological Activities Plants 12 (6) (2023) doi |
| GC/MS Profiling of the Essential Oil and Lipophilic Extract of Moricandia sinaica Boiss. and Evaluation of Their Cytotoxic and Antioxidant Activities Molecules 28 (5) (2023) doi |
| 30th Annual GP2A Medicinal Chemistry Conference Pharmaceuticals 16 (3) (2023) doi |
| Synergistic Effect of Sophora japonica and Glycyrrhiza glabra Flavonoid-Rich Fractions on Wound Healing: In Vivo and Molecular Docking Studies Molecules 28 (7) (2023) doi |
| Atypical Asparagine Deamidation of NW Motif Significantly Attenuates the Biological Activities of an Antibody Drug Conjugate Antibodies 12 (4) (2023) doi |
| Comparative Metabolic Study of Tamarindus indica L.’s Various Organs Based on GC/MS Analysis, In Silico and In Vitro Anti-Inflammatory and Wound Healing Activities Plants 12 (1) (2023) doi |
| Green Route Synthesis and Molecular Docking of Azines Using Cellulose Sulfuric Acid under Microwave Irradiation Crystals 13 (2) (2023) doi |
| Rational Design, Synthesis, Separation, and Characterization of New Spiroxindoles Combined with Benzimidazole Scaffold as an MDM2 Inhibitor Separations 10 (4) (2023) doi |
| miDruglikeness: Subdivisional Drug-Likeness Prediction Models Using Active Ensemble Learning Strategies Biomolecules 13 (1) (2023) doi |
| Anti-Yeasts, Antioxidant and Healing Properties of Henna Pre-Treated by Moist Heat and Molecular Docking of Its Major Constituents, Chlorogenic and Ellagic Acids, with Candida albicans and Geotrichum candidum Proteins Life 13 (9) (2023) doi |
| Benzophenone Derivatives with Histamine H3 Receptor Affinity and Cholinesterase Inhibitory Potency as Multitarget-Directed Ligands for Possible Therapy of Alzheimer’s Disease Molecules 28 (1) (2023) doi |
| Application of Convolutional Neural Networks Using Action Potential Shape for In-Silico Proarrhythmic Risk Assessment Biomedicines 11 (2) (2023) doi |
| Novel Aminopyrimidine-2,4-diones, 2-Thiopyrimidine-4-ones, and 6-Arylpteridines as Dual-Target Inhibitors of BRD4/PLK1: Design, Synthesis, Cytotoxicity, and Computational Studies Pharmaceuticals 16 (9) (2023) doi |
| Promising bioactive properties of (2R,5S)-2,5-dimethylpiperazine-1,4-diium dinitrate material: experimental, theoretical and in silico investigation (2023) doi |
| Food Plant Secondary Metabolites Antiviral Activity and Their Possible Roles in SARS-CoV-2 Treatment: An Overview Molecules 28 (6) (2023) doi |
| Revealing the Underlying Mechanism of Acacia Nilotica against Asthma from a Systematic Perspective: A Network Pharmacology and Molecular Docking Study Life 13 (2) (2023) doi |
| A Structural Model for the Core Nup358-BicD2 Interface Biomolecules 13 (10) (2023) doi |
| Chemical Composition and Antimicrobial Activity of Essential Oils Plants 12 (4) (2023) doi |
| Structural Investigations on Novel Non-Nucleoside Inhibitors of Human Norovirus Polymerase Viruses 15 (1) (2023) doi |
| Identification of Drug Targets and Their Inhibitors in Yersinia pestis Strain 91001 through Subtractive Genomics, Machine Learning, and MD Simulation Approaches Pharmaceuticals 16 (8) (2023) doi |
Molecules 28 (2) (2023) doi |
| Geranyl Diphosphate Synthase (CrtE) Inhibition Using Alendronate Enhances Isoprene Production in Recombinant Synechococcus elongatus UTEX 2973: A Step towards Isoprene Biorefinery Fermentation 9 (3) (2023) doi |
| Structure-Based Design and Pharmacophore-Based Virtual Screening of Combinatorial Library of Triclosan Analogues Active against Enoyl-Acyl Carrier Protein Reductase of Plasmodium falciparum with Favourable ADME Profiles International Journal of Molecular Sciences 24 (8) (2023) doi |
| Eco-Friendly Synthesis of 1H-benzo[d]imidazole Derivatives by ZnO NPs Characterization, DFT Studies, Antioxidant and Insilico Studies Pharmaceuticals 16 (7) (2023) doi |
| Synthesis, Molecular Docking, and Dynamic Simulation Targeting Main Protease (Mpro) of New, Thiazole Clubbed Pyridine Scaffolds as Potential COVID-19 Inhibitors Current Issues in Molecular Biology 45 (2) (2023) 1422-1442 doi |
| Synthesis, Characterization, Theoretical and Experimental Anticancer Evaluation of Novel Cocrystals of 5-Fluorouracil and Schiff Bases against SW480 Colorectal Carcinoma Pharmaceutics 15 (7) (2023) doi |
| In Silico Binding of 2-Aminocyclobutanones to SARS-CoV-2 Nsp13 Helicase and Demonstration of Antiviral Activity International Journal of Molecular Sciences 24 (6) (2023) doi |
| Stereochemistry of Chiral 2-Substituted Chromanes: Twist of the Dihydropyran Ring and Specific Optical Rotation Molecules 28 (1) (2023) doi |
| Synthesis, Computational Studies and Anti-Tuberculosis Activity of Benzoxazines That Act as RAGE Inhibitors Applied Microbiology 3 (1) (2023) 254-264 doi |
| Effect of Phenolics from Aeonium arboreum on Alpha Glucosidase, Pancreatic Lipase, and Oxidative Stress; a Bio-Guided Approach Pharmaceutics 15 (11) (2023) doi |
| New Succinimide–Thiazolidinedione Hybrids as Multitarget Antidiabetic Agents: Design, Synthesis, Bioevaluation, and Molecular Modelling Studies Molecules 28 (3) (2023) doi |
| Elucidating the Potential Inhibitor against Type 2 Diabetes Mellitus Associated Gene of GLUT4 Journal of Personalized Medicine 13 (4) (2023) doi |
| The C-Terminus of Panusin, a Lobster β-Defensin, Is Crucial for Optimal Antimicrobial Activity and Serum Stability Pharmaceutics 15 (6) (2023) doi |
| Detection of Coronaviruses in Bats in Lebanon during 2020 Pathogens 12 (7) (2023) doi |
| In-Silico Lead Druggable Compounds Identification against SARS COVID-19 Main Protease Target from In-House, Chembridge and Zinc Databases by Structure-Based Virtual Screening, Molecular Docking and Molecular Dynamics Simulations Bioengineering 10 (1) (2023) doi |
| Evaluation of Biomedical Applications for Linseed Extract: Antimicrobial, Antioxidant, Anti-Diabetic, and Anti-Inflammatory Activities In Vitro Journal of Functional Biomaterials 14 (6) (2023) doi |
| Cytotoxicity and Oxidative Stress Effects of Indene on Coelomocytes of Earthworm (Eisenia foetida): Combined Analysis at Cellular and Molecular Levels Toxics 11 (2) (2023) doi |
| Overview of Prostaglandin E2 (PGE2)-Targeting Radiolabelled Imaging Probes from Preclinical Perspective: Lessons Learned and Road Ahead International Journal of Molecular Sciences 24 (8) (2023) doi |
| Computational Analysis and Experimental Testing of the Molecular Mode of Action of Gatastatin and Its Derivatives Cancers 15 (6) (2023) doi |
| Thermal Titration Molecular Dynamics (TTMD): Not Your Usual Post-Docking Refinement International Journal of Molecular Sciences 24 (4) (2023) doi |
| The Role of Pyrazolo[3,4-d]pyrimidine-Based Kinase Inhibitors in The Attenuation of CCl4-Induced Liver Fibrosis in Rats Antioxidants 12 (3) (2023) doi |
| Molecular Mechanisms of Aggregation of Canine SOD1 E40K Amyloidogenic Mutant Protein Molecules 28 (1) (2023) doi |
| Design, Synthesis, and Antiproliferative Activity of New 5-Chloro-indole-2-carboxylate and Pyrrolo[3,4-b]indol-3-one Derivatives as Potent Inhibitors of EGFRT790M/BRAFV600E Pathways Molecules 28 (3) (2023) doi |
| A Novel Aldisine Derivative Exhibits Potential Antitumor Effects by Targeting JAK/STAT3 Signaling Marine Drugs 21 (4) (2023) doi |
| Designing Click One-Pot Synthesis and Antidiabetic Studies of 1,2,3-Triazole Derivatives Molecules 28 (7) (2023) doi |
| Cross-Serological Reaction of Glandless Cottonseed Proteins to Peanut and Tree Nut Allergic IgE Molecules 28 (4) (2023) doi |
Antioxidants 12 (1) (2023) doi |
| Computational Models That Use a Quantitative Structure–Activity Relationship Approach Based on Deep Learning Processes 11 (4) (2023) doi |
| Novel Thiazole-Based SIRT2 Inhibitors Discovered via Molecular Modelling Studies and Enzymatic Assays Pharmaceuticals 16 (9) (2023) doi |
| Pharmacological Evaluation of Acacia nilotica Flower Extract against Helicobacter pylori and Human Hepatocellular Carcinoma In Vitro and In Silico Journal of Functional Biomaterials 14 (4) (2023) doi |
| Computer-Aided Drug Design: An Update Antibiotics: Methods and Protocols Springer US (2023) 123-152 doi |
| Comparative Investigation into the Roles of Imipenem:Cyclodextrin Complexation and Antibiotic Combination in Combatting Antimicrobial Resistance in Gram-Negative Bacteria Pharmaceuticals 16 (10) (2023) doi |
| Anti-Inflammatory, Anti-Oxidant, GC-MS Profiling and Molecular Docking Analyses of Non-Polar Extracts from Five Salsola Species Separations 10 (2) (2023) doi |
| Benzimidazole Derivatives Suppress Fusarium Wilt Disease via Interaction with ERG6 of Fusarium equiseti and Activation of the Antioxidant Defense System of Pepper Plants Journal of Fungi 9 (2) (2023) doi |
| Synergistic Benefits: Exploring the Anti-Virulence Effects of Metformin/Vildagliptin Antidiabetic Combination against Pseudomonas aeruginosa via Controlling Quorum Sensing Systems Biomedicines 11 (5) (2023) doi |
| Acetylcholine Esterase Inhibitory Effect, Antimicrobial, Antioxidant, Metabolomic Profiling, and an In Silico Study of Non-Polar Extract of The Halotolerant Marine Fungus Penicillium chrysogenum MZ945518 Microorganisms 11 (3) (2023) doi |
| Diminishing the Pathogenesis of the Food-Borne Pathogen Serratia marcescens by Low Doses of Sodium Citrate Biology 12 (4) (2023) doi |
| In Silico Insights Toward the Exploration of Adenosine Receptors Ligand Recognition Springer Berlin Heidelberg (2023) 1-41 doi |
| Antimicrobial Activity of Novel Ni(II) and Zn(II) Complexes with (E)-2-((5-Bromothiazol-2-yl)imino)methyl)phenol Ligand: Synthesis, Characterization and Molecular Docking Studies Antibiotics 12 (11) (2023) doi |
| Impact of Synthesized Indoloquinoline Analog to Isolates from Cryptolepis sanguinolenta on Tumor Growth Inhibition and Hepatotoxicity in Ehrlich Solid Tumor-Bearing Female Mice Cells 12 (7) (2023) doi |
| Bioinformatics Tools for the Analysis of Active Compounds Identified in Ranunculaceae Species Pharmaceuticals 16 (6) (2023) doi |
| Tool and Techniques on Computer-Aided Drug Design for Targeted Cancer Therapy Targeted Cancer Therapy in Biomedical Engineering Springer Nature Singapore (2023) 781-829 doi |
| Green Synthesis and Molecular Docking Study of Some New Thiazoles Using Terephthalohydrazide Chitosan Hydrogel as Ecofriendly Biopolymeric Catalyst Catalysts 13 (9) (2023) doi |
| New Insights into the LANCL2-ABA Binding Mode towards the Evaluation of New LANCL Agonists Pharmaceutics 15 (12) (2023) doi |
| Chemistry, Synthesis, and Structure Activity Relationship of Anticancer Quinoxalines Chemistry 5 (4) (2023) 2566-2587 doi |
| Development of Novel Ligands That Modulate Innate-Like T Cells New Tide of Natural Product Chemistry Springer Nature Singapore (2023) 355-377 doi |
| In Silico Identification of Lead Compounds for Pseudomonas Aeruginosa PqsA Enzyme: Computational Study to Block Biofilm Formation Biomedicines 11 (3) (2023) doi |
| In Silico and In Vitro Evaluation of the Mechanism of Action of Three VX809-Based Hybrid Derivatives as Correctors of the F508del CFTR Protein Pharmaceuticals 16 (12) (2023) doi |
| Design, Synthesis, Spectroscopic Inspection, DFT and Molecular Docking Study of Metal Chelates Incorporating Azo Dye Ligand for Biological Evaluation Materials 16 (3) (2023) doi |
| A Concise Review of the Recent Structural Explorations of Chromones as MAO-B Inhibitors: Update from 2017 to 2023 Pharmaceuticals 16 (9) (2023) doi |
| Machine Learning-Based Virtual Screening and Molecular Simulation Approaches Identified Novel Potential Inhibitors for Cancer Therapy Biomedicines 11 (8) (2023) doi |
| Novel Anti-Acetylcholinesterase Effect of Euonymus laxiflorus Champ. Extracts via Experimental and In Silico Studies Life 13 (6) (2023) doi |
| eEF2K Inhibitor Design: The Progression of Exemplary Structure-Based Drug Design Molecules 28 (3) (2023) doi |
| Effect of Phlorotannins from Brown Algae Costaria costata on α-N-Acetylgalactosaminidase Produced by Duodenal Adenocarcinoma and Melanoma Cells Marine Drugs 21 (1) (2023) doi |
| Biologically Potent Benzimidazole-Based-Substituted Benzaldehyde Derivatives as Potent Inhibitors for Alzheimer's Disease along with Molecular Docking Study Pharmaceuticals 16 (2) (2023) doi |
| Antiproliferative and Tubulin-Destabilising Effects of 3-(Prop-1-en-2-yl)azetidin-2-Ones and Related Compounds in MCF-7 and MDA-MB-231 Breast Cancer Cells Pharmaceuticals 16 (7) (2023) doi |
| Inhibition of Erythromycin and Erythromycin-Induced Resistance among Staphylococcus aureus Clinical Isolates Antibiotics 12 (3) (2023) doi |
| Structure-Based Virtual Screening of Furan-1,3,4-Oxadiazole Tethered N-phenylacetamide Derivatives as Novel Class of hTYR and hTYRP1 Inhibitors Pharmaceuticals 16 (3) (2023) doi |
| Evaluation of Some Benzo[g]Quinazoline Derivatives as Antiviral Agents against Human Rotavirus Wa Strain: Biological Screening and Docking Study Current Issues in Molecular Biology 45 (3) (2023) 2409-2421 doi |
| Sugiol Masters Apoptotic Precision to Halt Gastric Cancer Cell Proliferation Pharmaceuticals 16 (11) (2023) doi |
| Novel Coumarin Derivatives as Potential Urease Inhibitors for Kidney Stone Prevention and Antiulcer Therapy: From Synthesis to In Vivo Evaluation Pharmaceuticals 16 (11) (2023) doi |
| Covalent Inhibitors from Saudi Medicinal Plants Target RNA-Dependent RNA Polymerase (RdRp) of SARS-CoV-2 Viruses 15 (11) (2023) doi |
| Terpenoids from Myrrh and Their Cytotoxic Activity against HeLa Cells Molecules 28 (4) (2023) doi |
| An Exploration of the Inhibitory Mechanism of Rationally Screened Benzofuran-1,3,4-Oxadiazoles and-1,2,4-Triazoles as Inhibitors of NS5B RdRp Hepatitis C Virus through Pharmacoinformatic Approaches Biomedicines 11 (11) (2023) doi |
| α4-α5 Helices on Surface of KRAS Can Accommodate Small Compounds That Increase KRAS Signaling While Inducing CRC Cell Death International Journal of Molecular Sciences 24 (1) (2023) doi |
| In Silico Development of Novel Benzofuran-1,3,4-Oxadiazoles as Lead Inhibitors of M. tuberculosis Polyketide Synthase 13 Pharmaceuticals 16 (6) (2023) doi |
| From Genome Mining to Protein Engineering: A Structural Bioinformatics Route Computational Biology and Machine Learning for Metabolic Engineering and Synthetic Biology Springer US (2023) 79-94 doi |
| BTEAC Catalyzed Ultrasonic-Assisted Synthesis of Bromobenzofuran-Oxadiazoles: Unravelling Anti-HepG-2 Cancer Therapeutic Potential through In Vitro and In Silico Studies International Journal of Molecular Sciences 24 (3) (2023) doi |
| AmberMDrun: A Scripting Tool for Running Amber MD in an Easy Way Biomolecules 13 (4) (2023) doi |
| Effects of Anthropogenic Chemicals on Hermatypic Corals with Special Reference to Gene Expression Coral Reefs of Eastern Asia under Anthropogenic Impacts Springer International Publishing (2023) 153-166 doi |
| In Silico Methodologies to Improve Antioxidants’ Characterization from Marine Organisms Antioxidants 12 (3) (2023) doi |
| Comparative Efficacy of Systemic and Combination Fungicides for the Control of Alternaria Leaf Spot of Cabbage Applied Microbiology 3 (3) (2023) 906-914 doi |
| Sulfated Triterpene Glycosides from the Far Eastern Sea Cucumber Cucumaria djakonovi: Djakonoviosides C1, D1, E1, and F1; Cytotoxicity against Human Breast Cancer Cell Lines; Quantitative Structure–Activity Relationships Marine Drugs 21 (12) (2023) doi |
| Experimental Validation of MHC Class I and II Peptide-Based Potential Vaccine Candidates for Human Papilloma Virus Using Sprague-Dawly Models Molecules 28 (4) (2023) doi |
| 6 Big Data Analytics in Chemoinformatics and Bioinformatics Elsevier (2023) 151-169 doi |
| Targeting the Human Influenza a Virus: The Methods, Limitations, and Pitfalls of Virtual Screening for Drug-like Candidates Including Scaffold Hopping and Compound Profiling Viruses 15 (5) (2023) doi |
| Anti-HIV Potential of Beesioside I Derivatives as Maturation Inhibitors: Synthesis, 3D-QSAR, Molecular Docking and Molecular Dynamics Simulations International Journal of Molecular Sciences 24 (2) (2023) doi |
| Investigation of Newly Synthesized Bis-Acyl-Thiourea Derivatives of 4-Nitrobenzene-1,2-Diamine for Their DNA Binding, Urease Inhibition, and Anti-Brain-Tumor Activities Molecules 28 (6) (2023) doi |
| 6 Big Data Analytics in Chemoinformatics and Bioinformatics Elsevier (2023) 151-169 doi |
| Toxicity Study and Binding Analysis of Newly Synthesized Antifungal N-(4-aryl/cyclohexyl)-2-(pyridine-4-yl carbonyl) hydrazinecarbothioamide Derivative with Bovine Serum Albumin International Journal of Molecular Sciences 24 (5) (2023) doi |
| Drugging the Undruggable Trypanosoma brucei Monothiol Glutaredoxin 1 Molecules 28 (3) (2023) doi |
| Multi-Fold Computational Analysis to Discover Novel Putative Inhibitors of Isethionate Sulfite-Lyase (Isla) from Bilophila wadsworthia: Combating Colorectal Cancer and Inflammatory Bowel Diseases Cancers 15 (3) (2023) doi |
| YAP/ACSL4 Pathway-Mediated Ferroptosis Promotes Renal Fibrosis in the Presence of Kidney Stones Biomedicines 11 (10) (2023) doi |
| Synthesis, Characterization, and Docking Study of Novel Thioureidophosphonate-Incorporated Silver Nanocomposites as Potent Antibacterial Agents Pharmaceutics 15 (6) (2023) doi |
| Fungal Secondary Metabolites/Dicationic Pyridinium Iodide Combinations in Combat against Multi-Drug Resistant Microorganisms Molecules 28 (6) (2023) doi |
| Modulation Effect on Tubulin Polymerization, Cytotoxicity and Antioxidant Activity of 1H-Benzimidazole-2-Yl Hydrazones Molecules 28 (1) (2023) doi |
| Combining MOE Bioinformatics Analysis and In Vitro Pseudovirus Neutralization Assays to Predict the Neutralizing Ability of CV30 Monoclonal Antibody on SARS-CoV-2 Variants Viruses 15 (7) (2023) doi |
| Investigation of Novel Benzoxazole-Oxadiazole Derivatives as Effective Anti-Alzheimers Agents: In Vitro and In Silico Approaches Pharmaceuticals 16 (7) (2023) doi |
| Repurposing of Doramectin as a New Anti-Zika Virus Agent Viruses 15 (5) (2023) doi |
| Design, Synthesis, In Silico Studies and In Vitro Evaluation of New Indole- and/or Donepezil-like Hybrids as Multitarget-Directed Agents for Alzheimer’s Disease Pharmaceuticals 16 (9) (2023) doi |
| Gas Chromatography Chemistry 5 (4) (2023) 2257-2272 doi |
| New Indole-3-Propionic Acid and 5-Methoxy-Indole Carboxylic Acid Derived Hydrazone Hybrids as Multifunctional Neuroprotectors Antioxidants 12 (4) (2023) doi |
| Chemical Space Virtual Screening against Hard-to-Drug RNA Methyltransferases DNMT2 and NSUN6 International Journal of Molecular Sciences 24 (7) (2023) doi |
| Synthesis and Biological Evaluation of Novel Dispiro-Indolinones with Anticancer Activity Molecules 28 (3) (2023) doi |
| Molluscicidal and Larvicidal Potency of N-Heterocylic Analogs against Biomophalaria alexandrina Snails and Schistosoma mansoni Larval Stages Pharmaceutics 15 (4) (2023) doi |
| Origin of Elevated S-Glutathionylated GAPDH in Chronic Neurodegenerative Diseases International Journal of Molecular Sciences 24 (6) (2023) doi |
| Histopathological, Immunohistochemical, Biochemical, and In Silico Molecular Docking Study of Fungal-Mediated Selenium Oxide Nanoparticles on Biomphalaria alexandrina (Ehrenberg, 1831) Snails Microorganisms 11 (3) (2023) doi |
| A Single Active-Site Mutagenesis Confers Enhanced Activity and/or Changed Product Distribution to a Pentalenene Synthase from Streptomyces sp. PSKA01 Bioengineering 10 (3) (2023) doi |