2023 to Date
| 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 |
| A multipoint guidance mechanism for β-barrel folding on the SAM complex Nature Structural & Molecular Biology (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 |
| 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 |
| 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 |
| Synthesis and in vitro study of pyrimidine–phthalimide hybrids as VEGFR2 inhibitors with antiproliferative activity Future Medicinal Chemistry (2023) doi |
| Multicomponent diastereoselective synthesis of tetrahydropyridines as α-amylase and α-glucosidase enzymes inhibitors 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 |
| Indole–pyridine carbonitriles: multicomponent reaction synthesis and bio-evaluation as potential hits against diabetes mellitus 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 |
| Design and synthesis of selective FLT3 inhibitors via exploration of back pocket II Future Medicinal Chemistry (2023) doi |
| Polyhydroquinoline derivatives for diabetic management: synthesis, in vitro and in silico approaches Future Medicinal Chemistry (2023) doi |
| Design, synthesis and antitumor activity of novel pyran-functionalized uracil derivatives: docking studies Future Medicinal Chemistry (2023) doi |
| Synthesis of hydrazinylthiazole carboxylates: a mechanistic approach for treatment of diabetes and its complications Future Medicinal Chemistry (2023) doi |
| Aminopyridone-linked benzimidazoles: a fragment-based drug design for the development of CDK9 inhibitors Future Medicinal Chemistry (2023) doi |
| Synthetic piperidine-substituted chalcones as potential hits for α-amylase inhibitory and antioxidant activities Future Medicinal Chemistry (2023) doi |
| N-Pyrazinylhydroxybenzamides as biologically active compounds: a hit-expansion study and antimicrobial evaluation Future Medicinal Chemistry (2023) doi |
| Novel amodiaquine analogues to treat cervical cancer and microbial infection in the future 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 |
| New theobromine derivatives inhibiting VEGFR-2: design, synthesis, antiproliferative, docking and molecular dynamics simulations 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 |
| Design, synthesis and bio-evaluation of indolin-2-ones as potential antidiabetic agents Future Medicinal Chemistry (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 |
| 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 |
| In-vitro high-throughput library screening—Kinetics and molecular docking studies of potent inhibitors of α-glucosidase PLOS ONE 18 (6) (2023) e0286159 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 |
| 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 |
| SHP-1 tyrosine phosphatase binding to c-Src kinase phosphor-dependent conformations: A comparative structural framework PLOS ONE 18 (1) (2023) e0278448 doi |
| How ligands regulate the binding of PARP1 with DNA: Deciphering the mechanism at the molecular level PLOS ONE 18 (8) (2023) e0290176 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 |
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| 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 |
| 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 |
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| 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 |
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| 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 |
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| Thermal kinetics and molecular modeling studies of ZnII-poly (vinyl alcohol-nicotinic acid) complexes Journal of Molecular Structure (2023) 135534 doi |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| Beyond rule-of-five: Permeability assessment of semi-PEPTIDIC macrocycles Biochimica et Biophysica Acta (BBA) (2023) 184196 doi |
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| 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 |
| Treatment of atrazine-containing wastewater by algae-bacteria consortia: Signal transmission and metabolic mechanism Chemosphere (2023) 139207 doi |
| 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 |
| Glucuronic acid metabolites of phenolic acids target AKT-PH domain to improve glucose metabolism Chinese Herbal Medicines (2023) doi |
| A photodecarboxylase from Micractinium conductrix active on medium and short-chain fatty acids Chinese Journal of Catalysis 44 (2023) 160-170 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 |
| Fabrication of curcumin−loaded foxtail millet prolamin−based nanoparticle: Impact of curdlan sulfate on the particle properties Colloids and Surfaces A: Physicochemical and Engineering Aspects 674 (2023) 131893 doi |
| Study on the Interaction between Sulfamerazine and Human serum albumin on Molecular Level using Spectral Analysis Colloids and Surfaces A: Physicochemical and Engineering Aspects (2023) 130917 doi |
| Structural insights into selective small molecule activation of PKG1α Communications Biology 6 (1) (2023) 798 doi |
| Suramin binds and inhibits infection of SARS-CoV-2 through both spike protein-heparan sulfate and ACE2 receptor interactions Communications Biology 6 (1) (2023) 387 doi |
| Effect of Fc core fucosylation and light chain isotype on IgG1 flexibility Communications Biology 6 (1) (2023) 237 doi |
| New thiazolidine-2,4-diones as effective anti-proliferative and anti-VEGFR-2 agents: Design, synthesis, in vitro, docking, MD simulations, DFT, ADMET, and toxicity studies Computational Biology and Chemistry 107 (2023) 107958 doi |
| Identification of Promising Inhibitory Heterocyclic Compounds Against Acetylcholinesterase Using QSAR, ADMET, Biological Activity, and Molecular Docking Computational Biology and Chemistry (2023) 107872 doi |
| Identification of Promising Inhibitory Heterocyclic Compounds Against Acetylcholinesterase Using QSAR, ADMET, Biological Activity, and Molecular Docking Computational Biology and Chemistry (2023) 107872 doi |
| Designing of thiazolidinones against chicken pox, monkey pox, and hepatitis viruses: A computational approach Computational Biology and Chemistry 103 (2023) 107827 doi |
| 2D-QSAR study and design of novel pyrazole derivatives as an anticancer lead compound against A-549, MCF-7, HeLa, HepG-2, PaCa-2, DLD-1 Computational Toxicology (2023) 100265 doi |
| An Overview of Descriptors to Capture Protein Properties – Tools and Perspectives in the Context of QSAR Modeling Computational and Structural Biotechnology Journal (2023) doi |
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| Deep learning-based prediction of inhibitors interaction with Butyrylcholinesterase for the treatment of Alzheimer's disease Computers and Electrical Engineering 105 (2023) 108475 |
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| Discovery of allosteric SHP2 inhibitors through ensemble-based consensus molecular docking, endpoint and absolute binding free energy calculations Computers in Biology and Medicine 152 (2023) 106442 doi |
| Assessing Solvate Prediction Approaches: A Case of Spironolactone Crystal Growth & Design (2023) doi |
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| Exploration of Novel PDEδ Inhibitor Based on Pharmacophore and Molecular Docking against KRAS Mutant in Colorectal Cancer Current Drug Discovery Technologies 20 (4) (2023) 63-72 doi |
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| A perspective on the sharing of docking data Data in Brief (2023) 109386 doi |
| A comprehensive review on recent nanosystems for enhancing antifungal activity of fenticonazole nitrate from different routes of administration Drug Delivery 30 (1) (2023) 2179129 doi |
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| Synthesis of Amino Acids Bearing Halodifluoromethyl Moieties and Their Application to p53-Derived Peptides Binding to Mdm2/Mdm4 Drug Design, Development and Therapy 17 (2023) 1247-1274 doi |
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| Insights into the toxicities of UV-328, UV-329, UV-P in HepG2 cells and their roles in AHR-mediated pathway Ecotoxicology and Environmental Safety 250 (2023) 114478 doi |
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| Data-Driven Quantitative Structure–Activity Relationship Modeling for Human Carcinogenicity by Chronic Oral Exposure Environmental Science & Technology (2023) doi |
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| Molecular Docking Studies and Microbial Activities of Mono-, Di- and Tri-Substituted Simple Coumarins European Journal of Advanced Chemistry Research 4 (1) (2023) 22-30 doi |
| Hydrolytic Metabolism of Withangulatin A Mediated by Serum Albumin Instead of Common Esterases in Plasma European Journal of Drug Metabolism and Pharmacokinetics (2023) doi |
| Rational Biocatalyst Design for a Cyanide-Free Synthesis of Long-Chain Fatty Nitriles from Their Aldoximes European Journal of Lipid Science and Technology n/a (n/a) (2023) 2200177 doi |
| Drug metabolism-related gene ABCA1 augments temozolomide chemoresistance and immune infiltration abundance of M2 macrophages in glioma European Journal of Medical Research 28 (1) (2023) 373 doi |
| Lusianthridin ameliorates high fat diet-induced metabolic dysfunction-associated fatty liver disease via activation of FXR signaling pathway European Journal of Pharmacology (2023) 176196 doi |
| Inhibition of MALT1 reduces ferroptosis in rat hearts following ischemia/reperfusion via enhancing the Nrf2/SLC7A11 pathway European Journal of Pharmacology 950 (2023) 175774 doi |
| Asperuloside alleviates lipid accumulation and inflammation in HFD-induced NAFLD via AMPK signaling pathway and NLRP3 inflammasome European Journal of Pharmacology (2023) 175504 doi |
| Advances in the discovery of new chemotypes through ultra-large library docking Expert Opinion on Drug Discovery (2023) null-null doi |
| Nature as a source and inspiration for human monoamine oxidase B (hMAO-B) inhibition: A review of the recent advances in chemical modification of natural compounds Expert Opinion on Drug Discovery (2023) 1-29 doi |
| Linkers in fragment-based drug design: an overview of the literature Expert Opinion on Drug Discovery (2023) 1-23 doi |
| Computational analysis of target genes in monkeypox virus infection and potential therapeutic precursors Expert Review of Anti-infective Therapy (2023) null-null doi |
| In silico targeting of colony-stimulating factor-1 receptor: delineating immunotherapy in cancer Exploration of Targeted Anti-tumor Therapy 4 (4) (2023) 727-742 doi |
| Large-scale analysis of the genome of the rare alkaline-halophilic Stachybotrys microspora reveals 46 cellulase genes FEBS Open Bio n/a (n/a) (2023) doi |
| Substrate space analysis of the bacterial proton-coupled oligopeptide transporter YdgR by cheminformatics FEMS Microbiology Letters (2023) fnad052 doi |
| Synthesis, antioxidant, antiproliferative activity, molecular docking and DFT studies of novel isoxazole derivatives of diosgenin, a steroidal sapogenin from Dioscorea deltoidea Fitoterapia (2023) 105621 doi |
| Design, synthesis, cytotoxic activity, and in silico studies of nitrogenous stilbenes Fitoterapia (2023) 105625 doi |
| 1, 4-naphthoquinone efficiently facilitates the disintegration of pre-existing biofilm of Staphylococcus aureus through eDNA intercalation Folia Microbiologica (2023) doi |
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| Pterostilbene alleviated cerebral ischemia/reperfusion-induced blood–brain barrier dysfunction via inhibiting early endothelial cytoskeleton reorganization and late basement membrane degradation Food & Function (2023) doi |
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| Magnetic amino-rich hyper-crosslinked polymers for fat-rich foodstuffs pretreatment in nontargeted analysis of chemical hazards Food Chemistry 425 (2023) 136467 doi |
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| Ethanol-Mediated Synthesis of γ-Cyclodextrin-Based Metal-Organic Framework as Edible Microcarrier: Performance and Mechanism Food Chemistry (2023) 136000 doi |
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| Mechanisms by Which Small Molecules of Diverse Chemotypes Arrest Sec14 Lipid Transfer Activity Journal of Biological Chemistry (2023) 102861 doi |
| The anticancer and anti-inflammatory activity screening of pyridazinone-based analogs against human epidermoid skin cancer with detailed mechanistic analyses Journal of Biomolecular Structure and Dynamics (2023) 1-15 doi |
| Substrate-like novel inhibitors of prolyl specific oligo peptidase for neurodegenerative disorders Journal of Biomolecular Structure and Dynamics (2023) 1-19 doi |
| Pan-genome mediated therapeutic target mining in Kingella kingae and inhibition assessment using traditional Chinese medicinal compounds: an informatics approach Journal of Biomolecular Structure and Dynamics (2023) 1-14 doi |
| Pangenome profiling of novel drug target against vancomycin-resistant Enterococcus faecium Journal of Biomolecular Structure and Dynamics (2023) 1-14 doi |
| Investigations of p-tolyloxy-1,3,4-oxadiazole propionamides as soybean 15-lipoxygenase inhibitors in comforting with in vitro and in silico studies Journal of Biomolecular Structure and Dynamics (2023) 1-20 doi |
| Investigating the role of Sterol C24-Methyl transferase mutation on drug resistance in leishmaniasis and identifying potential inhibitors Journal of Biomolecular Structure and Dynamics (2023) 1-14 doi |
| Design and synthesis of new heterocyclic compounds containing 5-[(1H-1,2,4-triazol-1-yl)methyl]-3H-1,2,4-triazole-3-thione structure as potent hEGFR inhibitors Journal of Biomolecular Structure and Dynamics (2023) 1-15 doi |
| A novel class of phenylpyrazolone-sulphonamides rigid synthetic anticancer molecules selectively inhibit the isoform IX of carbonic anhydrases guided by molecular docking and orbital analyses Journal of Biomolecular Structure and Dynamics (2023) 1-19 doi |
| Subtractive sequence-mediated therapeutic targets from the conserved gene clusters of Campylobacter hyointestinalis and computational inhibition assessment Journal of Biomolecular Structure and Dynamics (2023) 1-11 doi |
| An integrated computational approach to infer therapeutic targets from Campylobacter concisus and peptidomimetic based inhibition of its pyrimidine metabolism pathway Journal of Biomolecular Structure and Dynamics (2023) 1-11 doi |
| Artificial intelligence based de-novo design for novel Plasmodium falciparum plasmepsin (PM) X inhibitors Journal of Biomolecular Structure and Dynamics (2023) 1-16 doi |
| Identification of IL-2 inducible tyrosine kinase inhibitors by quantum mechanics and ligand based virtual screening approaches Journal of Biomolecular Structure and Dynamics (2023) 1-11 doi |
| Structure-based virtual screening and molecular dynamics simulations for detecting novel candidates for allosteric inhibition of EGFRT790M Journal of Biomolecular Structure and Dynamics (2023) 1-27 doi |
| Epigenetic target identification strategy based on multi-feature learning Journal of Biomolecular Structure and Dynamics (2023) 1-17 doi |
| Identification of novel small molecule inhibitors for solute carrier SGLT1; a computational exploration Journal of Biomolecular Structure and Dynamics (2023) 1-11 doi |
| In silico design of novel CDK2 inhibitors through QSAR, ADMET, molecular docking and molecular dynamics simulation studies Journal of Biomolecular Structure and Dynamics (2023) 1-17 doi |
| In silico identification of novel heterocyclic compounds combats Alzheimer’s disease through inhibition of butyrylcholinesterase enzymatic activity Journal of Biomolecular Structure and Dynamics (2023) 1-21 doi |
| Introducing of novel class of pyrano[2,3-c]pyrazole-5-carbonitrile analogs with potent antimicrobial activity, DNA gyrase inhibition, and prominent pharmacokinetic and CNS toxicity profiles supported by molecular dynamic simulation Journal of Biomolecular Structure and Dynamics (2023) 1-18 doi |
| In-silico guided design, screening, and molecular dynamic simulation studies for the identification of potential SARS-CoV-2 main protease inhibitors for the targeted treatment of COVID-19 Journal of Biomolecular Structure and Dynamics (2023) 1-18 doi |
| Integrated molecular modeling and dynamics approaches revealed potential natural inhibitors of NF-κB transcription factor as breast cancer therapeutics Journal of Biomolecular Structure and Dynamics (2023) 1-15 doi |
| A molecular dynamics simulations analysis of repurposing drugs for COVID-19 using bioinformatics methods Journal of Biomolecular Structure and Dynamics (2023) 1-10 doi |
| Structure-based small inhibitors search combined with molecular dynamics driven energies for human programmed cell death-1 (PD-1) protein Journal of Biomolecular Structure and Dynamics (2023) 1-15 doi |
| Design and synthesis of 2-amino-4,6-diarylpyrimidine derivatives as potent α-glucosidase and α-amylase inhibitors: structure–activity relationship, in vitro, QSAR, molecular docking, MD simulations and drug-likeness studies Journal of Biomolecular Structure and Dynamics (2023) 1-17 doi |
| In silico study to recognize novel angiotensin-converting-enzyme-I inhibitors by 2D-QSAR and constraint-based molecular simulations Journal of Biomolecular Structure and Dynamics (2023) 1-20 doi |
| Identification of potential biological target for trypanocidal sesquiterpene lactones derivatives Journal of Biomolecular Structure and Dynamics (2023) 1-14 doi |
| Identification of lead compound screened from the natural products atlas to treat renal inflammasomes using molecular docking and dynamics simulation Journal of Biomolecular Structure and Dynamics (2023) 1-11 doi |
| Immunoinformatic-guided novel mRNA vaccine designing to elicit immunogenic responses against the endemic Monkeypox virus Journal of Biomolecular Structure and Dynamics (2023) 1-15 doi |
| Machine learning-based drug design for identification of thymidylate kinase inhibitors as a potential anti-Mycobacterium tuberculosis Journal of Biomolecular Structure and Dynamics (2023) 1-13 doi |
| Screening a library of potential competitive inhibitors against bacterial threonyl-tRNA synthetase: DFT calculations Journal of Biomolecular Structure and Dynamics (2023) 1-9 doi |
| Synthesis, characterization, anticancer activity and molecular docking of metal complexes bearing a new Schiff base ligand Journal of Biomolecular Structure and Dynamics (2023) 1-16 doi |
| Discovery of AcrAB-TolC pump inhibitors: Virtual screening and molecular dynamics simulation approach Journal of Biomolecular Structure and Dynamics (2023) 1-18 doi |
| In silico analysis of the interaction of de novo peptides derived from Salvia hispanica with anticancer targets Journal of Biomolecular Structure and Dynamics (2023) 1-17 doi |
| Conformational perturbation of SARS-CoV-2 spike protein using N-acetyl cysteine: an exploration of probable mechanism of action to combat COVID-19 Journal of Biomolecular Structure and Dynamics (2023) 1-11 doi |
| Synthesis, spectroscopic analysis, DFT, docking, MD and antioxidant activity of tetrahydrocurcumin Journal of Biomolecular Structure and Dynamics (2023) 1-13 doi |
| In silico and in vitro investigation of dual targeting Prima-1MET as precision therapeutic against lungs cancer Journal of Biomolecular Structure and Dynamics (2023) 1-16 doi |
| Sirtuin 1 inhibition: a promising avenue to suppress cancer progression through small inhibitors design Journal of Biomolecular Structure and Dynamics (2023) 1-17 doi |
| Unraveling the mechanisms of Cefoxitin resistance in methicillin-resistant Staphylococcus aureus (MRSA): structural and molecular simulation-based insights Journal of Biomolecular Structure and Dynamics (2023) 1-11 doi |
| In silico approach to identify novel allosteric intracellular antagonist for blocking the interleukin-8/CXCR2 receptor signaling pathway Journal of Biomolecular Structure and Dynamics (2023) 1-14 doi |
| Discovering potential stabilizers for KRAS22RT G-quadruplex DNA: an alternative next generation approach to treat pancreatic cancer Journal of Biomolecular Structure and Dynamics (2023) 1-12 doi |
| Targeting Olokizumab-Interleukin 6 interaction interface to discover novel IL-6 inhibitors Journal of Biomolecular Structure and Dynamics (2023) 1-13 doi |
| Identification of potent EGFR-TKD inhibitors from NPACT database through combined computational approaches Journal of Biomolecular Structure and Dynamics (2023) 1-14 doi |
| Evaluation of phytochemicals from Thymus serpyllum as potential drug candidates to manage oxidative stress in transition dairy cows Journal of Biomolecular Structure and Dynamics (2023) 1-16 doi |
| Virtual screening and structure–activity relationship study of novel BTK inhibitors in Traditional Chinese Medicine for the treatment of rheumatoid arthritis Journal of Biomolecular Structure and Dynamics (2023) 1-15 doi |
| Identification of potential anti-hyperglycemic compounds in Cordyceps militaris ethyl acetate extract: in vitro and in silico studies Journal of Biomolecular Structure and Dynamics (2023) 1-17 doi |
| An exploration of binding of Hesperidin, Rutin, and Thymoquinone to acetylcholinesterase enzyme using multi-level computational approaches Journal of Biomolecular Structure and Dynamics (2023) 1-15 doi |
| Network pharmacology-based screening of active constituents of Avicennia marina and their clinical biochemistry related mechanism against breast cancer Journal of Biomolecular Structure and Dynamics (2023) 1-16 doi |
| Comparison of the ligand binding site of C1 domains: a molecular dynamics simulation study of the C1 domain–phorbol 13-acetate–membrane system Journal of Biomolecular Structure and Dynamics (2023) 1-14 doi |
| Fourteen immunomodulatory alkaloids and two prenylated phenylpropanoids with dual therapeutic approach for COVID-19: molecular docking and dynamics studies Journal of Biomolecular Structure and Dynamics (2023) 1-18 doi |
| Phytochemicals-based β-amyloid cleaving enzyme-1 and MAO-B inhibitors for the treatment of Alzheimer’s disease: molecular simulations-based predictions Journal of Biomolecular Structure and Dynamics (2023) 1-13 doi |
| In silico screening of a series of 1,6-disubstituted 1H-pyrazolo[3,4-d]pyrimidines as potential selective inhibitors of the Janus kinase 3 Journal of Biomolecular Structure and Dynamics (2023) 1-19 doi |
| Discovering phenoxy acetohydrazide derivatives as urease inhibitors and molecular docking studies Journal of Biomolecular Structure and Dynamics (2023) 1-10 doi |
| Comparative molecular docking analysis for analyzing the inhibitory effect of Anakinra and Ustekinumab against IL17F Journal of Biomolecular Structure and Dynamics (2023) 1-12 doi |
| Free energy landscape and thermodynamics properties of novel mutations in PncA of pyrazinamide resistance isolates of Mycobacterium tuberculosis Journal of Biomolecular Structure and Dynamics (2023) 1-12 doi |
| Bioinformatics and systems biology analysis revealed PMID26394986-Compound-10 as potential repurposable drug against covid-19 Journal of Biomolecular Structure and Dynamics (2023) 1-14 doi |
| Molecular docking, DFT studies, and anti-inflammatory evaluation of peshawaraquinone isolated from Fernandoa adenophylla Journal of Biomolecular Structure and Dynamics (2023) 1-13 doi |
| In vitro and in vivo evaluation of the antimicrobial, antioxidant, cytotoxic, hemolytic activities and in silico POM/DFT/DNA-binding and pharmacokinetic analyses of new sulfonamide bearing thiazolidin-4-ones Journal of Biomolecular Structure and Dynamics (2023) 1-17 doi |
| A high-throughput molecular dynamics screening (HTMDS) approach to the design of novel cyclopeptide inhibitors of ATAD2B based on the non-canonical combinatorial library Journal of Biomolecular Structure and Dynamics (2023) 1-16 doi |
| Functional analysis, virtual screening, and molecular dynamics revealed potential novel drug targets and their inhibitors against cardiovascular disease in human Journal of Biomolecular Structure and Dynamics (2023) 1-15 doi |
| Structural and dynamics insights into the GBA variants associated with Parkinson’s disease Journal of Biomolecular Structure and Dynamics (2023) 1-13 doi |
| Insight into crystal structures and identification of potential styrylthieno[2,3-b]pyridine-2-carboxamidederivatives against COVID-19 Mpro through structure-guided modeling and simulation approach Journal of Biomolecular Structure and Dynamics (2023) 1-19 doi |
| Identification of phytochemicals as putative ligands for the targeted modulation of peroxisome proliferator‐activated receptor α (PPARα) in animals Journal of Biomolecular Structure and Dynamics (2023) 1-12 doi |
| In-Situ Synchrotron Imaging, Experimental, and Computational Investigations on the Efficiency of Trametes versicolor Laccase on Detoxification of P-Cresyl Sulfate (PCS) Protein Bound Uremic Toxin (PBUT) Journal of Biotechnology (2023) doi |
| Network pharmacology and molecular docking analysis on potential molecular targets and mechanism of action of BRAF inhibitors for application in wound healing Journal of Cellular Biochemistry n/a (n/a) (2023) doi |
| Rapid Rescoring and Refinement of Ligand–Receptor Complexes Using Replica Exchange Molecular Dynamics with a Monte Carlo Pose Reservoir Journal of Chemical Theory and Computation (2023) doi |
| AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation Pathways Journal of Chemical Theory and Computation (2023) doi |
| Impact of structural similarity on the accuracy of retention time prediction Journal of Chromatography A (2023) 464317 doi |
| Natural Compound Isoliensinine Inhibits Stress-Induced Hair Greying by Blocking β2-Adrenoceptor Journal of Clinical Pharmacy and Therapeutics 2023 (2023) 7238029 doi |
| New Hybrid Material’s Structure, Electric-Dielectric Properties, Spectroscopic Analysis, DNA Interactions, and Antibacterial Application of Bis-(5-nitrobenzimidzolium) Tetrachlorozincate Monohydrate Journal of Cluster Science (2023) doi |
| Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of n-octanol–water partition coefficient (logP) for druglike molecules using MM-PBSA method Journal of Computational Chemistry n/a (n/a) (2023) doi |
| Creation of cytochrome P450 catalysis depending on a non-natural cofactor for fatty acid hydroxylation Journal of Energy Chemistry (2023) doi |
| Novel benzo chromene derivatives: design, synthesis, molecular docking, cell cycle arrest, and apoptosis induction in human acute myeloid leukemia HL-60 cells Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 405-422 doi |
| Recruitment of hexahydroquinoline as anticancer scaffold targeting inhibition of wild and mutants EGFR (EGFR, EGFR, and EGFR) Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2241674 doi |
| Design and statistical optimisation of emulsomal nanoparticles for improved anti-SARS-CoV-2 activity of N-(5-nitrothiazol-2-yl)-carboxamido candidates: in vitro and in silico studies Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2202357 doi |
| Design, synthesis and cytotoxic evaluation of novel bis-thiazole derivatives as preferential Pim1 kinase inhibitors with in vivo and in silico study Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2166936 doi |
| Novel piperine-carboximidamide hybrids: design, synthesis, and antiproliferative activity via a multi-targeted inhibitory pathway Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 376-386 doi |
| Design, synthesis, apoptotic, and antiproliferative effects of 5-chloro-3- (2-methoxyvinyl)-indole-2-carboxamides and pyrido[3,4-b]indol-1-ones as potent EGFRWT/EGFRT790M inhibitors Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2218602 doi |
| New spiro-indeno[1,2-b]quinoxalines clubbed with benzimidazole scaffold as CDK2 inhibitors for halting non-small cell lung cancer; stereoselective synthesis, molecular dynamics and structural insights Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2281260 doi |
| Novel pyrimidine Schiff bases and their selenium-containing nanoparticles as dual inhibitors of CDK1 and tubulin polymerase: design, synthesis, anti-proliferative evaluation, and molecular modelling Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2232125 doi |
| Synthesis, DFT calculations, and anti-proliferative evaluation of pyrimidine and selenadiazolopyrimidine derivatives as dual Topoisomerase II and HSP90 inhibitors Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2198163 doi |
| Discovery of new pyridine-quinoline hybrids as competitive and non-competitive PIM-1 kinase inhibitors with apoptosis induction and caspase 3/7 activation capabilities Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2152810 doi |
| Design, synthesis, docking, and anticancer evaluations of new thiazolo[3,2-a] pyrimidines as topoisomerase II inhibitors Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2175209 doi |
| Investigating the potential anticancer activities of antibiotics as topoisomerase II inhibitors and DNA intercalators: in vitro, molecular docking, molecular dynamics, and SAR studies Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2171029 doi |
| Novel benzothiazole derivatives as multitargeted-directed ligands for the treatment of Alzheimer’s disease Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2175821 doi |
| Novel N-Arylmethyl-aniline/chalcone hybrids as potential VEGFR inhibitors: synthesis, biological evaluations, and molecular dynamic simulations Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2278022 doi |
| Discovery of pyrimidine-tethered benzothiazole derivatives as novel anti-tubercular agents towards multi- and extensively drug resistant Mycobacterium tuberculosis Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2250575 doi |
| Discovery of dual S-RBD/NRP1-targeting peptides: structure-based virtual screening, synthesis, biological evaluation, and molecular dynamics simulation studies Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2212327 doi |
| Discovery of novel enasidenib analogues targeting inhibition of mutant isocitrate dehydrogenase 2 as antileukaemic agents Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2157411 doi |
| Triple targeting of mutant EGFRL858R/T790M, COX-2, and 15-LOX: design and synthesis of novel quinazolinone tethered phenyl urea derivatives for anti-inflammatory and anticancer evaluation Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2199166 doi |
| Discovery and biological evaluation of novel CARM1/HDAC2 dual-targeting inhibitors with anti-prostate cancer agents Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2241118 doi |
| Novel topoisomerase II/EGFR dual inhibitors: design, synthesis and docking studies of naphtho[2′,3′:4,5]thiazolo[3,2-a]pyrimidine hybrids as potential anticancer agents with apoptosis inducing activity Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2205043 doi |
| Synthesis, kinetic studies and in-silico investigations of novel quinolinyl-iminothiazolines as alkaline phosphatase inhibitors Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2163394 doi |
| Novel N-methylsulfonyl-indole derivatives: biological activity and COX-2/5-LOX inhibitory effect with improved gastro protective profile and reduced cardio vascular risks Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 246-266 doi |
| Design, synthesis, and biological investigation of selective human carbonic anhydrase II, IX, and XII inhibitors using 7-aryl/heteroaryl triazolopyrimidines bearing a sulfanilamide scaffold Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2270180 doi |
| Design, biological evaluation, and molecular modelling insights of cupressic acid derivatives as promising anti-inflammatory agents Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2187327 doi |
| Development of new TAK-285 derivatives as potent EGFR/HER2 inhibitors possessing antiproliferative effects against 22RV1 and PC3 prostate carcinoma cell lines Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2202358 doi |
| Lavandula angustifolia mill. (Lamiaceae) ethanol extract and its main constituents as promising agents for the treatment of metabolic disorders: chemical profile, in vitro biological studies, and molecular docking Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023) 2269481 doi |
| 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 |
| 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 |
| Phenolic acids in Panax ginseng inhibit melanin production through bidirectional regulation of melanin synthase transcription via different signaling pathways Journal of Ginseng Research (2023) doi |
| Implementing comprehensive machine learning models of multispecies toxicity assessment to improve regulation of organic compounds Journal of Hazardous Materials 458 (2023) 131942 doi |
| Microbial electron flow promotes naphthalene degradation in anaerobic digestion in the presence of nitrate electron acceptor: focus on electron flow regulation and microbial interaction succession Journal of Hazardous Materials (2023) 132293 doi |
| 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 |
| Exploring the impact of mutation and post-translational modification on α-Synuclein: Insights from molecular dynamics simulations with and without copper Journal of Inorganic Biochemistry 249 (2023) 112395 doi |
| Multifunctional metallochaperone modifications for targeting subsite cavities in mutant p53-Y220C Journal of Inorganic Biochemistry (2023) 112164 doi |
| 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 |
| Discovery of the covalent SARS-CoV-2 Mpro inhibitors from antiviral herbs via integrating target-based high-throughput screening and chemoproteomic approaches Journal of Medical Virology 95 (11) (2023) e29208 doi |
| Association of anti-viral drugs and their possible mechanisms with DRESS syndrome using data mining algorithms Journal of Medical Virology n/a (n/a) (2023) doi |
| 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 |
| Molecular toxicity of Cr(III) and Cr(VI) to defensive protein lysozyme and their differential mechanisms Journal of Molecular Liquids 390 (2023) 123151 doi |
| Synthesis and characterization of Co(II), Ni(II), Cu(II) and Zn(II) chelates: DFT calculations, molecular docking and biological applications Journal of Molecular Liquids (2023) 122831 doi |
| 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 |
| Discovery of neo-Clerodane Diterpenoids from Ajuga campylantha as Neuroprotective Agents against Ferroptosis and Neuroinflammation Journal of Natural Products (2023) doi |
| Licochalcone A Derivatives as Selective Dipeptidyl Peptidase 4 Inhibitors with Anti-Inflammatory Effects Journal of Natural Products (2023) doi |
| Purpurascenines A–C, Azepino-Indole Alkaloids from Cortinarius purpurascens: Isolation, Biosynthesis, and Activity Studies on the 5-HT2A Receptor Journal of Natural Products (2023) doi |
| Reactivity of the Iboga Skeleton: Oxidation Study of Ibogaine and Voacangine Journal of Natural Products (2023) doi |
| Fatty Acid Conjugated Chalcones as Tubulin Polymerization Inhibitors: Design, Synthesis, QSAR, and Apoptotic and Antiproliferative Activity Journal of Natural Products (2023) doi |
| Altersteroids A–D, 9,11-Secosteroid-Derived γ-Lactones from an Alternaria sp Journal of Natural Products (2023) doi |
| Synthesis, Characterization, and Biological Activity of Six Di-p-chlorobenzyltin Complexes Derived from ONO Tridentate Ligands Journal of Organometallic Chemistry 1002 (2023) 122905 doi |
| Altered synaptic currents, mitophagy, mitochondrial dynamics in Alzheimer's disease models and therapeutic potential of Dengzhan Shengmai Capsules intervention Journal of Pharmaceutical Analysis (2023) doi |
| A Quality by Design Paradigm for Albumin-Based Nanoparticles: Formulation Optimization and Enhancement of the Antitumor Activity Journal of Pharmaceutical Innovation (2023) doi |
| Studying Intermolecular Interactions in an Antibody-Drug Conjugate through Chemical Screening and Computational Modeling Journal of Pharmaceutical Sciences (2023) doi |
| Electrochemical detection of genetic damage caused by the interaction of novel bifunctional anthraquinone-temozolomide antitumor hybrids with DNA modified electrode Journal of Pharmaceutical and Biomedical Analysis 231 (2023) 115410 doi |
| 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 |
| Sanggenon G, a Diels-Alder Adduct Screened from Mori Cortex, Attenuated Irinotecan-induced Late-onset Diarrhea in Mice via a Dual Inhibition Mechanism Journal of Pharmacology and Experimental Therapeutics 385 (S3) (2023) 240 doi |
| New CYP51-genotypes in Phakopsora pachyrhizi have different effects on DMI sensitivity Journal of Plant Diseases and Protection (2023) doi |
| Phytoconstituents of Butterbur (P. japonicus), their metabolic pathway and ability to modulate bone morphogenic protein (BMP) signaling Journal of Plant Interactions 18 (1) (2023) 2181415 doi |
| Design and bioactivity of Eudragit® encapsulated pH-Sensitive enteric/gastric soluble fluorescent agent Journal of Polymer Research 30 (3) (2023) 105 doi |
| Synthesis, characterization, DNA binding, DFT, anticancer, antibacterial, and the effect of gamma irradiation of novel Co(II), Ag (I), and Cd (II) complexes with hydrazone derivatives Journal of Saudi Chemical Society 27 (6) (2023) 101770 doi |
| Novel pyrrolo[2,3-d]pyridine derivatives as multi-kinase inhibitors with VEGFR2 selectivity Journal of Saudi Chemical Society (2023) 101712 doi |
| New Task-Specific Ionic Liquids as Bifunctional Organocatalysts; Synthesis, Characterization, and Computational Insights Journal of Saudi Chemical Society (2023) 101687 doi |
| In vitro evaluation of novel mefenamic acid derivatives as potential α-glucosidase and urease inhibitors: Design, synthesis, in silico and cytotoxic studies Journal of Saudi Chemical Society 27 (4) (2023) 101680 doi |
| Synthesis, characterization, biological applications, and molecular docking studies of amino-phenol-derived mixed-ligand complexes with Fe(III), Cr(III), and La)III) ions Journal of Saudi Chemical Society (2023) 101622 doi |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
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| 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 |
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| 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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| Significance of Molecular Docking in Developing Potent Antimicrobial 1,3,4-Thiadiazole Derivatives Letters in Organic Chemistry 20 (5) (2023) 423-437 doi |
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| Naringin protects mice from D-galactose-induced lung aging and mitochondrial dysfunction: Implication of SIRT1 pathways Life Sciences (2023) 121471 doi |
| Metformin ameliorates doxorubicin induced cardiotoxicity targeting HMGB1/TLR4/NLRP3 signaling pathway in mice Life Sciences (2023) 121390 doi |
| Microplastics in canned, salt-dried, and instant sea cucumbers sold for human consumption Marine Pollution Bulletin 192 (2023) 115040 doi |
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| Novel aloe emodin–hydroxyethyl piperazine hybrid dihydrochloride induces oral cancer CAL-27 cells apoptosis through ROS production, DNA damage and mitochondrial pathways Medicinal Chemistry Research (2023) doi |
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| Exploring the anticancer properties of a new nicotinamide analogue: Investigations into in silico analysis, antiproliferative effects, selectivity, VEGFR-2 inhibition, apoptosis induction, and migration suppression Pathology 252 (2023) 154924 doi |
| Rumex vesicarius L. boosts the effectiveness of sorafenib in triple-negative breast cancer by downregulating BCl2, mTOR, and JNK, and upregulating p21 expression Pathology 250 (2023) 154807 doi |
| Nano-selenium Foliar Intervention-induced Resistance of Cucumber to Botrytis cinerea by Activating Jasmonic acid Biosynthesis and Regulating Phenolic acid and Cucurbitacin Pest Management Science n/a (n/a) (2023) doi |
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| 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 |
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| The RSVPreF3-AS01 vaccine elicits broad neutralization of contemporary and antigenically distant respiratory syncytial virus strains Science Translational Medicine 15 (710) (2023) eadg6050 doi |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| Adenine nucleotide translocase: Current knowledge in post-translational modifications, regulations and pathological implications for human diseases The FASEB Journal 37 (6) (2023) e22953 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 |
| An unexpected hydratase synthesizes the green light-absorbing pigment fucoxanthin The Plant Cell (2023) koad116 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 |
| 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 |
| 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 |
| Inhibitors of SARS-CoV-2 main protease: Biological efficacy and toxicity aspects Toxicology in Vitro (2023) 105640 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 |
| A novel IRE1 kinase inhibitor for adjuvant glioblastoma treatment iScience (2023) doi |
| Structure-affinity and structure-residence time relationships of macrocyclic Gαq protein inhibitors 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 |
| Resveratrol, a New Allosteric Effector of Hemoglobin, Enhances Oxygen Supply Efficiency and Improves Adaption to Acute Severe Hypoxia Molecules 28 (5) (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 |
| Computational Modeling of MAO Inhibitors as Anti-Alzheimer Agents Computational Modeling of Drugs Against Alzheimer’s Disease Springer US (2023) 325-353 doi |
| Machine Learning-Based Virtual Screening and Molecular Simulation Approaches Identified Novel Potential Inhibitors for Cancer Therapy Biomedicines 11 (8) (2023) doi |
| Structural Characterization of Nanobodies during Germline Maturation Biomolecules 13 (2) (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 |
| Synthesis, Computational Studies and Anti-Tuberculosis Activity of Benzoxazines That Act as RAGE Inhibitors Applied Microbiology 3 (1) (2023) 254-264 doi |
| Green Synthesis and Molecular Docking Study of Some New Thiazoles Using Terephthalohydrazide Chitosan Hydrogel as Ecofriendly Biopolymeric Catalyst Catalysts 13 (9) (2023) doi |
| Medicinal Chemistry of Quinazolines as Anticancer Agents Targeting Tyrosine Kinases Scientia Pharmaceutica 91 (2) (2023) doi |
| Green Route Synthesis and Molecular Docking of Azines Using Cellulose Sulfuric Acid under Microwave Irradiation Crystals 13 (2) (2023) 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 |
| A Novel Curcumin Arginine Salt: A Solution for Poor Solubility and Potential Anticancer Activities Molecules 28 (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 |
| 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 |
| 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 |
| 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 |
| Structural Considerations in Affinity Maturation of Antibody-Based Biotherapeutic Candidates Computer-Aided Antibody Design Springer US (2023) 309-321 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 |
| Synthesis, Cytotoxic, and Computational Screening of Some Novel Indole–1,2,4-Triazole-Based S-Alkylated N-Aryl Acetamides Biomedicines 11 (11) (2023) doi |
| eEF2K Inhibitor Design: The Progression of Exemplary Structure-Based Drug Design Molecules 28 (3) (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 |
| 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 |
| 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 |
| 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 |
| Chapter 4 Phytochemistry, Computational Tools and Databases in Drug Discovery Elsevier (2023) 57-88 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| In Silico Identification of Lead Compounds for Pseudomonas Aeruginosa PqsA Enzyme: Computational Study to Block Biofilm Formation Biomedicines 11 (3) (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 Affinity Maturation of Antibody Based on Double-Point Mutations Computer-Aided Antibody Design Springer US (2023) 323-331 doi |
| Inhibition of Erythromycin and Erythromycin-Induced Resistance among Staphylococcus aureus Clinical Isolates Antibiotics 12 (3) (2023) doi |
| Chapter 8 Functionalized Carbon Nanomaterials for Theranostic Applications Elsevier (2023) 157-179 doi |
| CADD Approaches and Antiviral Drug Discovery CADD and Informatics in Drug Discovery Springer Nature Singapore (2023) 313-334 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 |
| 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 |
| 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 |
| Novel Anti-Acetylcholinesterase Effect of Euonymus laxiflorus Champ. Extracts via Experimental and In Silico Studies Life 13 (6) (2023) doi |
| Computational Tools for Drug Discovery of Anticancer Therapy Targeted Cancer Therapy in Biomedical Engineering Springer Nature Singapore (2023) 887-904 doi |
| Analytical Method for Experimental Validation of Computer-Designed Antibody Computer-Aided Antibody Design Springer US (2023) 409-433 doi |
| Food Plant Secondary Metabolites Antiviral Activity and Their Possible Roles in SARS-CoV-2 Treatment: An Overview Molecules 28 (6) (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 |
| A New Anticancer Semisynthetic Theobromine Derivative Targeting EGFR Protein: CADDD Study Life 13 (1) (2023) doi |
| Protein–Protein Interaction Modelling with the Fragment Molecular Orbital Method Computer-Aided Antibody Design Springer US (2023) 295-305 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 |
| Development of Novel Ligands That Modulate Innate-Like T Cells New Tide of Natural Product Chemistry Springer Nature Singapore (2023) 355-377 doi |
| A Guide to In Silico Drug Design Pharmaceutics 15 (1) (2023) doi |
| Docking and Selectivity Studies of Covalently Bound Janus Kinase 3 Inhibitors International Journal of Molecular Sciences 24 (7) (2023) doi |
| Origin of Elevated S-Glutathionylated GAPDH in Chronic Neurodegenerative Diseases International Journal of Molecular Sciences 24 (6) (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 |
| 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 |
| Computational Models That Use a Quantitative Structure–Activity Relationship Approach Based on Deep Learning Processes 11 (4) (2023) doi |
| miDruglikeness: Subdivisional Drug-Likeness Prediction Models Using Active Ensemble Learning Strategies Biomolecules 13 (1) (2023) doi |
| Detection of Coronaviruses in Bats in Lebanon during 2020 Pathogens 12 (7) (2023) doi |
| Drugging the Undruggable Trypanosoma brucei Monothiol Glutaredoxin 1 Molecules 28 (3) (2023) doi |
| Cis-Allosteric Regulation of HIV-1 Reverse Transcriptase by Integrase Viruses 15 (1) (2023) doi |
| Pharmacological Chaperones and Protein Conformational Diseases: Approaches of Computational Structural Biology International Journal of Molecular Sciences 24 (6) (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 |
| Development of New Molecules Through Molecular Docking Industrial Microbiology and Biotechnology: Emerging concepts in Microbial Technology Springer Nature Singapore (2023) 643-660 doi |
| Synthesis and Molecular Docking of Some Novel 3-Thiazolyl-Coumarins as Inhibitors of VEGFR-2 Kinase Molecules 28 (2) (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 |
| 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 |
| 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 |
| 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 |
| Dissecting Phenotype from Genotype with Clinical Isolates of SARS-CoV-2 First Wave Variants Viruses 15 (3) (2023) doi |
| Promising bioactive properties of (2R,5S)-2,5-dimethylpiperazine-1,4-diium dinitrate material: experimental, theoretical and in silico investigation (2023) doi |
| Additive Anticonvulsant Profile and Molecular Docking Analysis of 5,5′-Diphenylhydantoin Schiff Bases and Phenytoin Biomedicines 11 (11) (2023) doi |
| Stereochemistry of Chiral 2-Substituted Chromanes: Twist of the Dihydropyran Ring and Specific Optical Rotation Molecules 28 (1) (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 |
| 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 |
| 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 |
| Chemical Composition and Antimicrobial Activity of Essential Oils Plants 12 (4) (2023) doi |
| Blood ACE Phenotyping for Personalized Medicine: Revelation of Patients with Conformationally Altered ACE Biomedicines 11 (2) (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 |
| 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 |
| Benzoquinoline Chemical Space: A Helpful Approach in Antibacterial and Anticancer Drug Design Molecules 28 (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 |
| Computer-Aided Drug Design: An Update Antibiotics: Methods and Protocols Springer US (2023) 123-152 doi |
| Phytochemical Investigation of Three Cystoseira Species and Their Larvicidal Activity Supported with In Silico Studies Marine Drugs 21 (2) (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 |
| New Scaffolds of Proteasome Inhibitors: Boosting Anticancer Potential by Exploiting the Synergy of In Silico and In Vitro Methodologies Pharmaceuticals 16 (8) (2023) 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 |
| A Structural Model for the Core Nup358-BicD2 Interface Biomolecules 13 (10) (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 |
| 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 |
| Pro-Apoptotic Activity of Epi-Obtusane against Cervical Cancer: Nano Formulation, In Silico Molecular Docking, and Pharmacological Network Analysis Pharmaceuticals 16 (11) (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 |
| 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 |
| Identification of Plant Peptides as Novel Inhibitors of Orthohepevirus A (HEV) Capsid Protein by Virtual Screening Molecules 28 (6) (2023) doi |
| Data-Driven Prediction of the Formation of Co-Amorphous Systems Pharmaceutics 15 (2) (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 |
| Rational Design, Synthesis, Separation, and Characterization of New Spiroxindoles Combined with Benzimidazole Scaffold as an MDM2 Inhibitor Separations 10 (4) (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 |
| Bioinformatics and Cheminformatics Tools in Early Drug Discovery Bioinformatics Tools for Pharmaceutical Drug Product Development (2023) 147-181 doi |
| Identification of a New Drug Binding Site in the RNA-Dependent-RNA-Polymerase (RdRp) Domain BioMedInformatics 3 (4) (2023) 885-907 doi |
| Design, Synthesis, and Biological Evaluation of Indole-2-carboxamides as Potential Multi-Target Antiproliferative Agents Pharmaceuticals 16 (7) (2023) doi |
| Diminishing the Pathogenesis of the Food-Borne Pathogen Serratia marcescens by Low Doses of Sodium Citrate Biology 12 (4) (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 |
| Identification and Empiric Evaluation of New Inhibitors of the Multidrug Transporter P-Glycoprotein (ABCB1) International Journal of Molecular Sciences 24 (6) (2023) doi |
| 30th Annual GP2A Medicinal Chemistry Conference Pharmaceuticals 16 (3) (2023) doi |
| Rational Design, Synthesis, Separation, and Characterization of New Spiroxindoles Combined with Benzimidazole Scaffold as an MDM2 Inhibitor Separations 10 (4) (2023) doi |
| Synthesis of New Triazole-Based Thiosemicarbazone Derivatives as Anti-Alzheimer’s Disease Candidates: Evidence-Based In Vitro Study Molecules 28 (1) (2023) doi |
| Repurposing of Doramectin as a New Anti-Zika Virus Agent Viruses 15 (5) (2023) 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 |
| Chemical Space Virtual Screening against Hard-to-Drug RNA Methyltransferases DNMT2 and NSUN6 International Journal of Molecular Sciences 24 (7) (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 |
| Discovery of Ureido-Based Apcin Analogues as Cdc20-specific Inhibitors against Cancer Pharmaceuticals 16 (2) (2023) doi |
| Chapter 14 Phytochemistry, Computational Tools and Databases in Drug Discovery Elsevier (2023) 313-334 doi |
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| Rationalizing the Binding Modes of PET Radiotracers Targeting the Norepinephrine Transporter Pharmaceutics 15 (2) (2023) doi |
| Cross-Serological Reaction of Glandless Cottonseed Proteins to Peanut and Tree Nut Allergic IgE Molecules 28 (4) (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 |
| 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 |
| Integrating Siderophore Substructures in Thiol-Based Metallo-β-Lactamase Inhibitors Molecules 28 (4) (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 |
| Identification and Characterization of Glutathione S-transferase Genes in Spodoptera frugiperda (Lepidoptera: Noctuidae) under Insecticides Stress Toxics 11 (6) (2023) doi |
| Chapter 15 Nanotechnology and In Silico Tools Elsevier (2023) 203-217 doi |
| Biostimulation of Petroleum-Contaminated Soil Using Organic and Inorganic Amendments Plants 12 (3) (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 |
| Molecular Dynamic Simulation Analysis of a Novel Missense Variant in CYB5R3 Gene in Patients with Methemoglobinemia Medicina 59 (2) (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 |
| 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 |
| New Succinimide–Thiazolidinedione Hybrids as Multitarget Antidiabetic Agents: Design, Synthesis, Bioevaluation, and Molecular Modelling Studies Molecules 28 (3) (2023) doi |
| Urinary ACE Phenotyping as a Research and Diagnostic Tool: Identification of Sex-Dependent ACE Immunoreactivity Biomedicines 11 (3) (2023) 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 |
| Elucidating the Potential Inhibitor against Type 2 Diabetes Mellitus Associated Gene of GLUT4 Journal of Personalized Medicine 13 (4) (2023) doi |
| In Silico Insights Toward the Exploration of Adenosine Receptors Ligand Recognition Springer Berlin Heidelberg (2023) 1-41 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 |
| 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 |
| Anti-Inflammatory, Anti-Oxidant, GC-MS Profiling and Molecular Docking Analyses of Non-Polar Extracts from Five Salsola Species Separations 10 (2) (2023) doi |
| Bioinformatics Tools for the Analysis of Active Compounds Identified in Ranunculaceae Species Pharmaceuticals 16 (6) (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 |
| Computational Modeling of Kinase Inhibitors as Anti-Alzheimer Agents Computational Modeling of Drugs Against Alzheimer’s Disease Springer US (2023) 127-163 doi |
| Redox Targets for Phosphine–Boranes Inorganics 11 (7) (2023) doi |
| Antifungal Effect of Metabolites from a New Strain Lactiplantibacillus Plantarum LPP703 Isolated from Naturally Fermented Yak Yogurt Foods 12 (1) (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 |
| 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 |
| Design, Synthesis, Biological Evaluation, and Molecular Dynamics Studies of Novel Lapatinib Derivatives Pharmaceuticals 16 (1) (2023) doi |
| Anti-Inflammatory and Anti-Diabetic Activity of Ferruginan, a Natural Compound from Olea ferruginea Processes 11 (2) (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 |
| 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 |
| Effect of Phenolics from Aeonium arboreum on Alpha Glucosidase, Pancreatic Lipase, and Oxidative Stress; a Bio-Guided Approach Pharmaceutics 15 (11) (2023) doi |
| Molecular Modelling Study and Antibacterial Evaluation of Diphenylmethane Derivatives as Potential FabI Inhibitors Molecules 28 (7) (2023) doi |
| Novel Thiazole-Based SIRT2 Inhibitors Discovered via Molecular Modelling Studies and Enzymatic Assays Pharmaceuticals 16 (9) (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 |
| Application of Convolutional Neural Networks Using Action Potential Shape for In-Silico Proarrhythmic Risk Assessment Biomedicines 11 (2) (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 |
| Nootkatone Mitigated Melamine-Evoked Hepatotoxicity by Featuring Oxidative Stress and Inflammation Interconnected Mechanisms: In Vivo and In Silico Approaches Toxics 11 (9) (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 |
| Atypical Asparagine Deamidation of NW Motif Significantly Attenuates the Biological Activities of an Antibody Drug Conjugate Antibodies 12 (4) (2023) doi |
| Chapter 15 Basic Biotechniques for Bioprocess and Bioentrepreneurship Academic Press (2023) 225-242 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 |
| Investigation of the Impact of Saccharides on the Relative Activity of Trypsin and Catalase after Droplet and Spray Drying Pharmaceutics 15 (10) (2023) doi |
| A Comprehensive Review on Cannabis sativa Ethnobotany, Phytochemistry, Molecular Docking and Biological Activities Plants 12 (6) (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 |
| Identification of Lignan Compounds as New 6-Phosphogluconate Dehydrogenase Inhibitors for Lung Cancer Metabolites 13 (1) (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 |
| Structural Investigations on Novel Non-Nucleoside Inhibitors of Human Norovirus Polymerase Viruses 15 (1) (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 |
| Designing Click One-Pot Synthesis and Antidiabetic Studies of 1,2,3-Triazole Derivatives Molecules 28 (7) (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 |
| 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 |
| 6 Big Data Analytics in Chemoinformatics and Bioinformatics Elsevier (2023) 151-169 doi |
| Exploring Proteus mirabilis Methionine tRNA Synthetase Active Site: Homology Model Construction, Molecular Dynamics, Pharmacophore and Docking Validation Pharmaceuticals 16 (9) (2023) doi |
| 6 Big Data Analytics in Chemoinformatics and Bioinformatics Elsevier (2023) 151-169 doi |
| Discovery of Guanfacine as a Novel TAAR1 Agonist: A Combination Strategy through Molecular Modeling Studies and Biological Assays Pharmaceuticals 16 (11) (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 |
| 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 |
| 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 |
| Phytochemical Characterization and Efficacy of Artemisia judaica Extract Loaded Chitosan Nanoparticles as Inhibitors of Cancer Proliferation and Microbial Growth Polymers 15 (2) (2023) doi |
| Mangiferin Affects Melanin Synthesis by an Influence on Tyrosinase: Inhibition, Mechanism of Action and Molecular Docking Studies Antioxidants 12 (5) (2023) doi |
| New Indole-3-Propionic Acid and 5-Methoxy-Indole Carboxylic Acid Derived Hydrazone Hybrids as Multifunctional Neuroprotectors Antioxidants 12 (4) (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 |
| 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 |
| 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 |
| Chapter 2 Computational Approaches in Drug Discovery, Development and Systems Pharmacology Academic Press (2023) 53-93 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 |
| Synthesis, Characterization, and Docking Study of Novel Thioureidophosphonate-Incorporated Silver Nanocomposites as Potent Antibacterial Agents Pharmaceutics 15 (6) (2023) doi |
| Chemistry, Synthesis, and Structure Activity Relationship of Anticancer Quinoxalines Chemistry 5 (4) (2023) 2566-2587 doi |
| Computational Analysis and Experimental Testing of the Molecular Mode of Action of Gatastatin and Its Derivatives Cancers 15 (6) (2023) doi |
| In Silico Targeting of Fascin Protein for Cancer Therapy: Benchmarking, Virtual Screening and Molecular Dynamics Approaches Molecules 28 (3) (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 |
| Fungal Secondary Metabolites/Dicationic Pyridinium Iodide Combinations in Combat against Multi-Drug Resistant Microorganisms Molecules 28 (6) (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 |
| Molecular Mechanisms of Aggregation of Canine SOD1 E40K Amyloidogenic Mutant Protein Molecules 28 (1) (2023) 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 |
| A Novel Aldisine Derivative Exhibits Potential Antitumor Effects by Targeting JAK/STAT3 Signaling Marine Drugs 21 (4) (2023) doi |
| Targeting the I7L Protease: A Rational Design for Anti-Monkeypox Drugs? International Journal of Molecular Sciences 24 (8) (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 |
| 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 |
| Recombinant Analogs of Sea Anemone Kunitz-Type Peptides Influence P2X7 Receptor Activity in Neuro-2a Cells Marine Drugs 21 (3) (2023) doi |
| Covalent Inhibitors from Saudi Medicinal Plants Target RNA-Dependent RNA Polymerase (RdRp) of SARS-CoV-2 Viruses 15 (11) (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 |
| Cholinesterase Inhibitors from an Endophytic Fungus Aspergillus niveus Fv-er401: Metabolomics, Isolation and Molecular Docking Molecules 28 (6) (2023) doi |
| Thermal Titration Molecular Dynamics (TTMD): Not Your Usual Post-Docking Refinement International Journal of Molecular Sciences 24 (4) (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 |
| 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 |
Metabolites 13 (5) (2023) doi |
| AmberMDrun: A Scripting Tool for Running Amber MD in an Easy Way Biomolecules 13 (4) (2023) doi |
| Terpenoids from Myrrh and Their Cytotoxic Activity against HeLa Cells Molecules 28 (4) (2023) doi |
| Sugiol Masters Apoptotic Precision to Halt Gastric Cancer Cell Proliferation Pharmaceuticals 16 (11) (2023) doi |
| Investigation of Novel Benzoxazole-Oxadiazole Derivatives as Effective Anti-Alzheimers Agents: In Vitro and In Silico Approaches Pharmaceuticals 16 (7) (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 |
| Biologically Potent Benzimidazole-Based-Substituted Benzaldehyde Derivatives as Potent Inhibitors for Alzheimer's Disease along with Molecular Docking Study Pharmaceuticals 16 (2) (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 |
| Synthesis and Biological Evaluation of Novel Dispiro-Indolinones with Anticancer Activity Molecules 28 (3) (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 |
| YAP/ACSL4 Pathway-Mediated Ferroptosis Promotes Renal Fibrosis in the Presence of Kidney Stones Biomedicines 11 (10) (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 |
| Design, Synthesis, Docking Study, and Antiproliferative Evaluation of Novel Schiff Base–Benzimidazole Hybrids with VEGFR-2 Inhibitory Activity Molecules 28 (2) (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 |
| 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 |
| Gas Chromatography Chemistry 5 (4) (2023) 2257-2272 doi |
| Molecular Modeling Analysis Provides Genotype–Phenotype Correlation Insights in a Patient with Ankyloblepharon-Ectodermal Dysplasia-Clefting Syndrome Genes 14 (6) (2023) 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 |
| The C-Terminus of Panusin, a Lobster β-Defensin, Is Crucial for Optimal Antimicrobial Activity and Serum Stability Pharmaceutics 15 (6) (2023) doi |
| Computer-Aided Drug Design towards New Psychotropic and Neurological Drugs Molecules 28 (3) (2023) doi |
| Lessons Learnt from COVID-19: Computational Strategies for Facing Present and Future Pandemics International Journal of Molecular Sciences 24 (5) (2023) doi |
| In Silico Methodologies to Improve Antioxidants’ Characterization from Marine Organisms Antioxidants 12 (3) (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 |
Molecules 28 (2) (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 |
| Molluscicidal and Larvicidal Potency of N-Heterocylic Analogs against Biomophalaria alexandrina Snails and Schistosoma mansoni Larval Stages Pharmaceutics 15 (4) (2023) doi |
| Modulation Effect on Tubulin Polymerization, Cytotoxicity and Antioxidant Activity of 1H-Benzimidazole-2-Yl Hydrazones Molecules 28 (1) (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 |
| 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 Prediction, Characterization, and Molecular Docking Studies on New Benzamide Derivatives Processes 11 (2) (2023) doi |