Keyword Connections

Docking

Journals

36

1 Organic letters

2 European journal of medicinal chemistry

3 Pharmaceuticals (Basel, Switzerland)

4 Bioorganic chemistry

5 Heliyon

6 PloS one

7 current pharmaceutical biotechnology

8 Molecules (Basel, Switzerland)

9 Journal of medicinal chemistry

10 ACS omega

11 Frontiers in chemistry

12 Molecular diversity

13 Computational biology and chemistry

14 combinatorial chemistry & high throughput screening

15 Microbial pathogenesis

16 Applied and environmental microbiology

17 Chemical biology & drug design

18 current computer-aided drug design

19 computational and structural biotechnology journal

20 The New England journal of medicine

21 Journal of biomolecular structure & dynamics

22 journal of biological inorganic chemistry : jbic : a publication of the society of biological inorganic chemistry

23 IEEE Transactions on Neural Networks and Learning Systems

24 Parasites & vectors

25 Translational Psychiatry

26 American journal of ophthalmology

27 journal of materials chemistry b

28 SpringerPlus

29 The ISME journal

30 jama oncology

31 drug development research

32 journal of molecular recognition : jmr

33 Nature Immunology

34 assay and drug development technologies

35 Zhonghua bing li xue za zhi = Chinese journal of pathology

36 Italian journal of dermatology and venereology

Research Groups

0

No Research Group Connected

Bibliographies

258

1 Molecular Docking and Cogitation Validate Mefenamic Acid Prodrugs as Human Cyclooxygenase-2 Inhibitor.

2 In vitro Biological Estimation of [1,2,3]triazolo[4,5-d]pyrimidine Derivatives as Anti-breast Cancer Agent: DFT, QSAR and Docking Studies.

3 Copper-Catalyzed Three-Component Reaction of Alkynes, TMSN, and Ethers: Regiocontrollable Synthesis of N- and N-Oxyalkylated 1,2,3-Triazoles.

4 Evaluation of drug candidature: In silico ADMET, binding interactions with CDK7 and normal cell line studies of potentially anti-breast cancer enamidines.

5 'Stealth' corporate innovation: an emerging threat for therapeutic drug development.

6 Horizontal acquisition of a patchwork Calvin cycle by symbiotic and free-living Campylobacterota (formerly Epsilonproteobacteria).

7 Identification of 2CS-CHX operon signature of chlorhexidine tolerance among .

8 Immunization with proline rich region of pneumococcal surface protein A has no role in protection against Streptococcus pneumoniae serotype 19F.

9 Confounding by indication of the safety of de-escalation in community-acquired pneumonia: A simulation study embedded in a prospective cohort.

10 Design And Molecular Docking Studies Of Some 2, 3 Di-Substituted Quinazolin-4-One Analogues Against Staphylococcus aureus UDG.

11 Synthesis, anti-inflammatory, bactericidal activities and docking studies of novel 1,2,3-triazoles derived from ibuprofen using click chemistry.

12 Novel histone deacetylase inhibitors bearing a 4-piperidin-4-yl-triazole scaffold as antitumor agents.

13 1,2,4-Triazole-based benzothiazole/benzoxazole derivatives: Design, synthesis, p38α MAP kinase inhibition, anti-inflammatory activity and molecular docking studies.

14 Synthesis, Molecular Docking and Anticancer Activity of Diflunisal Derivatives as Cyclooxygenase Enzyme Inhibitors.

15 Triazole Bridged Flavonoid Dimers as Potent, Nontoxic, and Highly Selective Breast Cancer Resistance Protein (BCRP/ABCG2) Inhibitors.

16 Oral Selinexor-Dexamethasone for Triple-Class Refractory Multiple Myeloma.

17 Recent advances in the synthetic and medicinal perspective of quinolones: A review.

18 Chitosan/hydroxyapatite composite bone tissue engineering scaffolds with dual and decoupled therapeutic ion delivery: copper and strontium.

19 Novel fatty acid-thiadiazole derivatives as potential antimycobacterial agents.

20 Antifungal effects of a 1,3,4-thiadiazole derivative determined by cytochemical and vibrational spectroscopic studies.

21 Potential inhibitors of the enzyme acetylcholinesterase and juvenile hormone with insecticidal activity: study of the binding mode via docking and molecular dynamics simulations.

22 Human Albumin Impairs Amyloid β-peptide Fibrillation Through its C-terminus: From docking Modeling to Protection Against Neurotoxicity in Alzheimer's disease.

23 Energy Disaggregation via Deep Temporal Dictionary Learning.

24 Polypharmacology Approach Against Migraine with Aura and Brain Edema for the Development of an Efficient Inhibitor and its Analogues.

25 A systematic review of the role of the nociceptin receptor system in stress, cognition, and reward: relevance to schizophrenia.

27 Computational Druglikeness Assessment, Synthesis, Characterization and in vitro Biological Activity Evaluation of some Novel Mixed Metal Complexes of 2-(butan-2-ylidene) hydrazinecarbothioamide.

28 Synthesis, Antibacterial Activity and Molecular Docking of Phospholidinones in Stigmastane Series.

29 Novel metal complexes containing 6-methylpyridine-2-carboxylic acid as potent α-glucosidase inhibitor: synthesis, crystal structures, DFT calculations, and molecular docking.

30 New 4-phenylcoumarin derivatives as potent 3C protease inhibitors: Design, synthesis, anti-HAV effect and molecular modeling.

31 A study of Pt(II)-phenanthroline complex interactions with double-stranded and G-quadruplex DNA by ESI-MS, circular dichroism, and computational docking.

32 synaptic vesicle tethering and the cav2.2 distal c-terminal

33 cloning, functional characterization and catalytic mechanism of a bergaptol o-methyltransferase from peucedanum praeruptorum dunn

34 improved shoot regeneration, salinity tolerance and reduced fungal susceptibility in transgenic tobacco constitutively expressing pr-10a gene

35 thymol, a monoterpene, inhibits aldose reductase and high-glucose-induced cataract on isolated goat lens

36 repositioning fda drugs as potential cruzain inhibitors from trypanosoma cruzi: virtual screening, in vitro and in vivo studies

37 Design and synthesis of novel isatin-based derivatives targeting cell cycle checkpoint pathways as potential anticancer agents.

38 New nimesulide derivatives with amide/sulfonamide moieties: Selective COX-2 inhibition and antitumor effects.

39 Molecular modeling studies demonstrate key mutations that could affect the ligand recognition by influenza AH1N1 neuraminidase

40 Diabetic wound healing of aloe vera major phytoconstituents through TGF-β1 suppression docking, molecular dynamic simulation and pharmacokinetic studies.

41 Virtual screening, molecular docking, molecular dynamics, and MM-GBSA approaches identify prospective fructose-1,6-bisphosphatase inhibitors from pineapple for diabetes management.

42 Immune-mediated oral mucosal pathology: a comprehensive review and update for clinicians. Part I.

43 In Silico Prediction of Cytoadherence Inhibitors That Disrupt Interaction between gC1qR-DBLβ12 Complex.

44 Introduction of protein vaccine candidate based on AP65, AP33, and α-actinin proteins against Trichomonas vaginalis parasite: an immunoinformatics design.

45 [Clinicopathological characteristics and immune microenvironment of breast squamous cell carcinoma].

46 New piperidine-hydrazone derivatives: Synthesis, biological evaluations and molecular docking studies as AChE and BChE inhibitors

47 Constrained Photophysics of 5,7-dimethoxy-2,3,4,9-tetrahydro-1H-carbazol-1-one in the Bioenvironment of Serum Albumins: A Spectroscopic Endeavour Supported by Molecular Docking Analysis.

48 Anti-leishmanial and cytotoxic activities of amino acid-triazole hybrids: Synthesis, biological evaluation, molecular docking and in silico physico-chemical properties

49 Synthesis, Molecular docking and fluorescent properties of novel (E)-3-(9-ethyl-9h-carbazol-3yl)-1-phenylprop-2-en-1-ones

50 Design, synthesis, molecular docking and antibacterial evaluation of novel N-(6, 11-dioxo-dihydro-5h-benzo [B] carbazol-2yl) benzamide derivatives as potent antibacterial agents

51 Coumarin derivatives as acetyl- and butyrylcholinestrase inhibitors: An in vitro, molecular docking, and molecular dynamics simulations study.

52 Synthesis, biological evaluation and docking studies of chalcone and flavone analogs as antioxidants and acetylcholinesterase inhibitors

53 A Comparative Study between Co- and CoFe<inf>2</inf>O<inf>4</inf>-NPs Catalytic Activities in Synthesis of Flavone Derivatives; Study of Their Interactions with Estrogen Receptor by Molecular Docking

54 Corrigendum: Ursolic Acid Hydrazide Based Organometallic Complexes: Synthesis, Characterization, Antibacterial, Antioxidant, and Docking Studies

55 FT-IR and FT-Raman spectroscopic signatures, vibrational assignments, NBO, NLO analysis and molecular docking study of 2-{[5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylethanamine.

56 Fluorescence and Docking Studies of the Interaction between Human Serum Albumin and Pheophytin

57 Insight into the interaction of benzothiazole tethered triazole analogues with human serum albumin: Spectroscopy and molecular docking approaches.

58 Biological Evaluation and Docking Studies of Synthetic Oleanane-type Triterpenoids.

59 Synthesis, antitumor activity, molecular docking and DFT study of Novel pyrimidiopyrazole derivatives.

60 Novel Pyrazoloquinolin-2-ones: Design, synthesis, docking studies, and biological evaluation as antiproliferative EGFR-TK inhibitors.

61 Regioselective synthesis of novel antibacterial pyrazole-benzofuran hybrids: 2D NMR spectroscopy studies and molecular docking

62 N-[2-[(3-Chlorophenyl)amino]-phenyl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide: Synthesis, Crystal Structure, Molecular Docking and Biological Activities

63 Indole hybridized diazenyl derivatives: synthesis, antimicrobial activity, cytotoxicity evaluation and docking studies.

64 Molecular Docking Study of Four Chromene Derivatives as Novel HIV-1 Integrase Inhibitors

65 Synthesis, structural characterization, electronic structure calculation, molecular docking study and biological activity of triorganotin(IV) complexes of schiff base (E)-4-amino-3-(2-(2-hydroxybenzylidene)hydrazinyl)-1H-1,2,4-triazole-5(4H)-thione)

66 Investigation on 4-amino-5-substituent-1,2,4-triazole-3-thione Schiff bases an antifungal drug by characterization (spectroscopic, XRD), biological activities, molecular docking studies and electrostatic potential (ESP)

67 Spectroscopic, chemical reactivity, molecular docking investigation and QSAR analyses of (2E)‑1‑(3‑bromo‑2‑thienyl)‑3‑(2,5‑dimethoxyphenyl)prop‑2‑en‑1‑one

68 A Diversified Spectrometric and Molecular Docking Technique to Biophysical Study of Interaction between Bovine Serum Albumin and Sodium Salt of Risedronic Acid, a Bisphosphonate for Skeletal Disorders

69 The Anticancer Activities of Some Nitrogen Donor Ligands Containing bis-Pyrazole, Bipyridine, and Phenanthroline Moiety Using Docking Methods

70 Molecular Docking based analysis to elucidate the DNA Topoisomerase IIβ as the potential target for the Ganoderic acid, A natural therapeutic agent in cancer therapy.

71 Biscoumarin-1,2,3-triazole hybrids as novel anti-diabetic agents: Design, synthesis, in vitro α-glucosidase inhibition, kinetic, and docking studies.

72 Molecular docking of viscosine as a new lipoxygenase inhibitor isolated from dodonaea viscosa

73 Interactions of cephalexin with bovine serum albumin: displacement reaction and molecular docking

74 EROS-DOCK: Protein-Protein Docking Using Exhaustive Branch-and-Bound Rotational Search.

75 Certain 4-iminoflavones derivatives: Synthesis, docking studies, antiasthmatic and antimicrobial agents

76 Crystal structure, Hirshfeld analysis and mol-ecular docking with the vascular endothelial growth factor receptor-2 of (3)-5-fluoro-3-(hy-droxy-imino)-indolin-2-one.

77 Synthesis, characterization, biological evaluation and docking studies of organo phosphorous pyrazole5-one derivatives of Isatine Mannich bases derivatives of sortase A staphylococcus inhibitors

78 Binding between Saikosaponin C and Human Serum Albumin by Fluorescence Spectroscopy and Molecular Docking

79 Simultaneous clustering analysis with molecular docking in network pharmacology for type 2 antidiabetic compounds

80 Design, synthesis, and molecular docking study of new piperazine derivative as potential antimicrobial agents.

81 Synthesis, anticancer activity and molecular docking studies on 1,2-diarylbenzimidazole analogues as anti-tubulin agents.

82 Metabolite profiling of Cycas revoluta leaf extract and docking studies on alpha-glucosidase inhibitory molecular targets by phytochemicals

83 Multi-targeted potential of Pittosporum senacia Putt.: HPLC-ESI-MS analysis, in silico docking, DNA protection, antimicrobial, enzyme inhibition, anti-cancer and apoptotic activity.

84 Synthesis, biological activities, and docking studies of d-pantolactone derivatives as novel FAS inhibitors.

85 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.

86 Comparative study of two cephalosporin antibiotics binding to calf thymus DNA by multispectroscopy, electrochemistry, and molecular docking.

87 Synthesis, structure, DFT calculations, electrochemistry, fluorescence, DNA binding and molecular docking aspects of a novel oxime based ligand and its palladium(II) complex

88 Pyrazole[3,4-d]pyridazine derivatives: Molecular docking and explore of acetylcholinesterase and carbonic anhydrase enzymes inhibitors as anticholinergics potentials.

89 Virtual screening of eighteen million compounds against dengue virus: Combined molecular docking and molecular dynamics simulations study.

90 Potent combretastatin A-4 analogs containing 1,2,4-triazole: Synthesis, antiproliferative, anti-tubulin activity, and docking study.

91 Antioxidant and anti-infective potential of ethanolic extract of eriobotrya bengalensis (Roxb.) Hook. F.: Phytochemicals investigation and molecular docking studies

92 Docking structurally similar analogues: Dealing with the false-positive.

93 Selectivity Challenges in Docking Screens for GPCR Targets and Antitargets.

94 Docking-based inverse virtual screening strategy for identification of novel protein targets for triclosan.

95 Viscosine as a Potent and Safe Antipyretic Agent Evaluated by Yeast-Induced Pyrexia Model and Molecular Docking Studies.

96 A New Class of β-Pyrrolidino-1,2,3-Triazole Derivatives as β-Adrenergic Receptor Inhibitors: Synthesis, Pharmacological, and Docking Studies.

97 Design, click synthesis, anticancer screening and docking studies of novel benzothiazole-1,2,3-triazoles appended with some bioactive benzofused heterocycles

98 Synthesis, computational quantum chemical study, in silico ADMET and molecular docking analysis, in vitro biological evaluation of a novel sulfur heterocyclic thiophene derivative containing 1,2,3-triazole and pyridine moieties as a potential human topoisomerase IIα inhibiting anticancer agent

99 Design, synthesis and molecular docking of new N-4-piperazinyl ciprofloxacin-triazole hybrids with potential antimicrobial activity.

100 Salophen Copper(II) Complex-Assisted Click Reactions for Fast Synthesis of 1,2,3-Triazoles Based on Naphthalene-1,4-dione Scaffold, Antibacterial Evaluation, and Molecular Docking Studies

101 3D QSAR Modeling and Molecular Docking Studies on a Series of Triazole Analogues as Antibacterial Agents