Keyword Connections - molecular docking Keywords
food and chemical toxicology : an international journal published for the british industrial biological research association
journal of biological inorganic chemistry : jbic : a publication of the society of biological inorganic chemistry
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 Simultaneous clustering analysis with molecular docking in network pharmacology for type 2 antidiabetic compounds
 Indole-derived water-soluble N, O bi-dentate ligand-based mononuclear transition metal complexes: in silico and in vitro biological screening, molecular docking and macromolecule interaction studies.
 Comparative study of two cephalosporin antibiotics binding to calf thymus DNA by multispectroscopy, electrochemistry, and molecular docking.
 A planar and uncharged copper(II)-picolinic acid chelate: Its intercalation to duplex DNA by experimental and theoretical studies and electrochemical sensing application.
 The investigation of structure-activity relationship of polyamine-targeted synthetic compounds from different chemical groups.
 Pyrazole[3,4-d]pyridazine derivatives: Molecular docking and explore of acetylcholinesterase and carbonic anhydrase enzymes inhibitors as anticholinergics potentials.
 Virtual screening of eighteen million compounds against dengue virus: Combined molecular docking and molecular dynamics simulations study.
 Variations in Diabetes Prevalence in Low-, Middle-, and High-Income Countries: Results From the Prospective Urban and Rural Epidemiological Study.
 Using a tailored health information technology- driven intervention to improve health literacy and medication adherence in a Pakistani population with vascular disease (Talking Rx) - study protocol for a randomized controlled trial.
 Preload Versus Coload and Vasopressor Requirement for the Prevention of Spinal Anesthesia Induced Hypotension in Non-Obstetric Patients.
 Epidemiology of Breast Cancer at the Shaukat Khanum Memorial Cancer Hospital and Research Center, Lahore, Pakistan.
 Anthropometric Characterization of Impaired Fetal Growth: Risk Factors for and Prognosis of Newborns With Stunting or Wasting.
 Pharmacoinformatics-based identification of potential bioactive compounds against Ebola virus protein VP24.
 Potent combretastatin A-4 analogs containing 1,2,4-triazole: Synthesis, antiproliferative, anti-tubulin activity, and docking study.
 Computational analysis of the structure, glycosylation and CMP binding of human ST3GAL sialyltransferases.
 Molecular Interaction of Anti-Diabetic Drugs With Acetylcholinesterase and Sodium Glucose Co-Transporter 2.
 Design, synthesis, in silico and in vitro antimicrobial screenings of novel 1,2,4-triazoles carrying 1,2,3-triazole scaffold with lipophilic side chain tether.
 Design, synthesis and molecular docking of new N-4-piperazinyl ciprofloxacin-triazole hybrids with potential antimicrobial activity.
 Synthesis and biological evaluation of ursolic acid derivatives bearing triazole moieties as potential anti-Toxoplasma gondii agents.
 Carbonic Anhydrase Inhibitory Potential of 1,2,4-triazole-3-thione Derivatives of Flurbiprofen, Ibuprofen and 4-tert-butylbenzoic Hydrazide: Design, Synthesis, Characterization, Biochemical Evaluation, Molecular Docking and Dynamic Simulation Studies.
 Synthesis and biological evaluation of 1H-pyrrolo[2,3-d]pyrimidine-1,2,3-triazole derivatives as novel anti-tubercular agents.
 Alignment independent 3D-QSAR studies and molecular dynamics simulations for the identification of potent and selective S1P receptor agonists.
 Exploring biological efficacy of coumarin clubbed thiazolo[3,2-b][1,2,4]triazoles as efficient inhibitors of urease: A biochemical and in silico approach.
 Design, efficient synthesis and molecular docking of some novel thiazolyl-pyrazole derivatives as anticancer agents.
 New library of pyrazole-imidazo[1,2-α]pyridine molecular conjugates: Synthesis, antibacterial activity and molecular docking studies.
 Investi̇gati̇on of pyrazoly derivatives schi̇ff base li̇gands and thei̇r metal complexes used as anti-cancer drug.
 Rhodium(iii)-catalyzed regioselective distal ortho C-H alkenylation of N-benzyl/furanylmethylpyrazoles directed by N-coordinating heterocycles.
 Novel tribenzylaminobenzolsulphonylimine based on their pyrazine and pyridazines: Synthesis, characterization, antidiabetic, anticancer, anticholinergic, and molecular docking studies.
 Design, synthesis, in vitro evaluation, molecular docking and ADME properties studies of hybrid bis-coumarin with thiadiazole as a new inhibitor of Urease.
 Design of a Repellent Against Aedes aegypti (Diptera: Culicidae) Using in silico Simulations With AaegOBP1 Protein.
 Mechanisms of isoquercitrin attenuates ovalbumin glycation: Investigation by spectroscopy, spectrometry and molecular docking.
 Computational design, synthesis and evaluation of new sulphonamide derivatives targeting HIV-1 gp120.
 Comparative Structural Analysis of Different Mycobacteriophage-Derived Mycolylarabinogalactan Esterases (Lysin B).
 Quinacrine and Curcumin synergistically increased the breast cancer stem cells death by inhibiting ABCG2 and modulating DNA damage repair pathway.
 Combining in silico and in vitro approaches to identification of potent inhibitor against phospholipase A2 (PLA2).
 Mono and dinuclear platinum and palladium complexes containing adamantane-azole ligands: DNA and BSA interaction and cytotoxicity.
 Synthesis, Antimicrobial Activity, Structure-Activity Relationship, and Molecular Docking Studies of Indole Diketopiperazine Alkaloids.
 Probing the interaction of Rivastigmine Tartrate, an important Alzheimer's drug, with serum albumin: Attempting treatment of Alzheimer's disease.
 Molecular Docking Study, Cytotoxicity, Cell Cycle Arrest and Apoptotic Induction of Novel Chalcones Incorporating Thiadiazolyl Isoquinoline in Cervical Cancer.
 Synthesis and anticancer activity of bis-benzo[d][1,3]dioxol-5-yl thiourea derivatives with molecular docking study.
 Cytotoxicity, alpha-glucosidase inhibition and molecular docking studies of hydroxamic acid chromium(III) complexes.
 Regenerable and stable sp carbon-conjugated covalent organic frameworks for selective detection and extraction of uranium.
 Non-approximated Rayleigh-Sommerfeld diffraction integral: advantages and disadvantages in the propagation of complex wave fields.
 Six-directional pseudorandom consecutive unicursal polishing path for suppressing mid-spatial frequency error and realizing consecutive uniform coverage.
 Pharmacoinformatics study of Piperolactam A from Piper betle root as new lead for non steroidal anti fertility drug development.
 Synthesis, in vitro biological evaluation and in silico molecular docking studies of novel β-lactam-anthraquinone hybrids.
 Characterisation of a catalytic triad and reaction selectivity in the dual mechanism of the catalyse hydride transfer in xylitol phosphate dehydrogenase.
 Effectiveness of comprehensive hand hygiene module on pre-school childrens' practices after intervention in Klang Valley, Malaysia.
 A hybrid approach using entropy and TOPSIS to select key drivers for a successful and sustainable lean construction implementation.
 Potential tripeptides against the tyrosine kinase domain of human epidermal growth factor receptor (HER) 2 through computational and kinase assay approaches.
 Novel ACE Inhibitory Peptides Derived from Simulated Gastrointestinal Digestion in Vitro of Sesame ( L.) Protein and Molecular Docking Study.
 Antiparasitic activity of furanyl N-acylhydrazone derivatives against Trichomonas vaginalis: in vitro and in silico analyses.
 Investigation of redox mechanism and DNA binding of novel 2-(x-nitrophenyl)-5-nitrobenzimidazole (x = 2, 3 and 4).
 Synthesis, biological activities, and molecular docking studies of 2-mercaptobenzimidazole based derivatives.
 Antifungal and anthelmintic activity of novel benzofuran derivatives containing thiazolo benzimidazole nucleus: an in vitro evaluation.
 Synthesis and comparative carbonic anhydrase inhibition of new Schiff's bases incorporating benzenesulfonamide, methanesulfonamide, and methylsulfonylbenzene scaffolds.
 Synthesis and molecular docking studies of some novel Schiff bases incorporating 6-butylquinolinedione moiety as potential topoisomerase IIβ inhibitors.
 Functionalization of 3-chloroformylcoumarin to coumarin Schiff bases using reusable catalyst: an approach to molecular docking and biological studies.
 New 1,2,4-triazole/pyrazole hybrids linked to oxime moiety as nitric oxide donor celecoxib analogs: Synthesis, cyclooxygenase inhibition anti-inflammatory, ulcerogenicity, anti-proliferative activities, apoptosis, molecular modeling and nitric oxide release studies.
 Anti-gastric cancer activity of 1,2,3-triazolo[4,5-d]pyrimidine hybrids (1,2,3-TPH): QSAR and molecular docking approaches.
 Understanding the anticorrosive mechanism of a cross-linked supramolecular polymer for mild steel in the condensate water: comprehensive experimental, molecular docking, and molecular dynamics investigations.
 The Healthcare Professionals' Perspective on Impact and Actions Taken Following Severe Infusion Reaction Events in Oncology Centers in Europe.
 Solvophobically Driven Complexation of Adamantyl Mannoside with β-Cyclodextrin in Water and Structured Organic Solvents.
 Novel fluorine-containing chiral hydrazide-hydrazones: Design, synthesis, structural elucidation, antioxidant and anticholinesterase activity, and in silico studies.
 Synthesis, antimycobacterial activity and docking study of 2-aroyl-benzopyrano[4,3-c]pyrazol-4(1H)-one derivatives and related hydrazide-hydrazones.
 Design, synthesis, in vitro antimicrobial evaluation and molecular docking studies of indol-2-one tagged with morpholinosulfonyl moiety as DNA gyrase inhibitors.
 Design, synthesis, mechanistic studies and in silico ADME predictions of benzimidazole derivatives as novel antifungal agents.
 lead identification for the k-ras protein: virtual screening and combinatorial fragment-based approaches
 flavonoids from sideritis species: human monoamine oxidase (hmao) inhibitory activities, molecular docking studies and crystal structure of xanthomicrol
 the evaluation of biological activity of methanolic extracts of solanum nigrum and molecular docking analysis of selected phytoconstituents against vimentin
 facile syntheses and molecular-docking of novel substituted 3,4-dimethyl-1h-pyrrole-2-carboxamide/carbohydrazide analogues with antimicrobial and antifungal properties
 development and molecular modeling of co(ii), ni(ii) and cu(ii) complexes as high acting anti breast cancer agents
 predicting the origins of anti-blood group antibody specificity: a case study of the abo a- and b-antigens
 determination of the μ-conotoxin piiia specificity against voltage-gated sodium channels from binding energy calculations
 comparative evaluation of the antioxidant and anti-alzheimer’s disease potential of coumestrol and puerarol isolated from pueraria lobata using molecular modeling studies
 marine diterpenes: molecular modeling of thrombin inhibitors with potential biotechnological application as an antithrombotic
 insights and ideas garnered from marine metabolites for development of dual-function acetylcholinesterase and amyloid-β aggregation inhibitors
 computational and pharmacological evaluation of ferrocene-based acyl ureas and homoleptic cadmium carboxylate derivatives for anti-diabetic potential
 synthesis, characterization, acetylcholinesterase inhibition, molecular modeling and antioxidant activities of some novel schiff bases derived from 1-(2-ketoiminoethyl)piperazines
 combined in vitro and in silico studies for the anticholinesterase activity and pharmacokinetics of coumarinyl thiazoles and oxadiazoles
 Design, synthesis and molecular docking of new pyrazole-thiazolidinones as potent anti-inflammatory and analgesic agents with TNF-α inhibitory activity.