Keyword Connections

molecular modeling

Journals

18

1 Nature communications

2 Bioorganic chemistry

3 Scientific reports

4 Environmental pollution (Barking, Essex : 1987)

5 journal of molecular graphics & modelling

6 Computational biology and chemistry

7 biochemical pharmacology

8 molecular pharmaceutics

9 progress in molecular biology and translational science

10 molecular pharmacology

11 Pathogens (Basel, Switzerland)

12 international journal of scientific and engineering research

13 Frontiers in molecular biosciences

14 Antiviral research

15 indonesian journal of biotechnology

16 Bioengineering (Basel, Switzerland)

17 ACS medicinal chemistry letters

18 assay and drug development technologies

Research Groups

0

No Research Group Connected

Bibliographies

60

1 Evaluation of N-benzoylthiourea derivatives as possible analgesic agents by predicting their physicochemical and pharmacokinetic properties, toxicity, and analgesic activity

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

3 Editorial: Machine Learning in Biomolecular Simulations.

4 Network-based method for drug target discovery at the isoform level.

5 Transcriptional regulator ArcA mediates expression of oligopeptide transport systems both directly and indirectly in Shewanella oneidensis.

6 Structure-activity relationship study of itraconazole, a broad-range inhibitor of picornavirus replication that targets oxysterol-binding protein (OSBP).

7 A novel prediction approach for antimalarial activities of Trimethoprim, Pyrimethamine, and Cycloguanil analogues using extremely randomized trees.

8 Comparative docking to distinct G protein-coupled receptor conformations exclusively yields ligands with agonist efficacy.

9 Novel Pyrazole-Containing Compounds Active against .

10 Integrated structural modeling and super-resolution imaging resolve GPCR oligomers.

11 Importance of asparagine-381 and arginine-487 for substrate recognition in CYP4Z1.

12 Efflux -Mediated Resistance in Isolated from Patients with Healthcare Associated Infections.

13 lead identification for the k-ras protein: virtual screening and combinatorial fragment-based approaches

14 ribosome inactivating proteins from rosaceae

15 molecular motions as a drug target: mechanistic simulations of anthrax toxin edema factor function led to the discovery of novel allosteric inhibitors

16 peptidebuilder: a simple python library to generate model peptides

17 rational drug design and synthesis of molecules targeting the angiotensin ii type 1 and type 2 receptors

18 uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade

19 molecular docking and structure-based drug design strategies

20 estrutura e propriedades da difenil-4-amina sulfonato de sódio: um dopante de filmes condutores

21 The usherin mutation c.2299delG leads to its mislocalization and disrupts interactions with whirlin and VLGR1.

22 Investigation of potent inhibitors of cholinesterase based on thiourea and pyrazoline derivatives: Synthesis, inhibition assay and molecular modeling studies.

23 Molecular modeling of anionic and cationic dyes adsorption on sludge derived activated carbon

24 Targeting hepatocellular carcinoma: Synthesis of new pyrazole-based derivatives, biological evaluation, DNA binding, and molecular modeling studies

25 Proof of Principle that Molecular Modeling Followed by a Biophysical Experiment Can Develop Small Molecules that Restore Function to the Cardiac Thin Filament in the Presence of Cardiomyopathic Mutations.

26 β-Carboline Silver Compound Binding Studies with Human Serum Albumin: A Comprehensive Multispectroscopic Analysis and Molecular Modeling Study

27 Elucidation of the inhibition mechanism of sulfiredoxin using molecular modeling and development of its inhibitors.

28 Discovery of certain benzyl/phenethyl thiazolidinone-indole hybrids as potential anti-proliferative agents: Synthesis, molecular modeling and tubulin polymerization inhibition study.

29 Synthesis, biological activity and molecular modeling of a new series of condensed 1,2,4-triazoles.

30 Molecular modeling and MD-simulation studies: Fast and reliable tool to study the role of low-redox bacterial laccases in the decolorization of various commercial dyes.

31 Synthesis, biological evaluation, and molecular modeling of nitrile-containing compounds: Exploring multiple activities as anti-Alzheimer agents.

32 Interactions of Fipronil within Fish and Insects: Experimental and Molecular Modeling Studies.

33 Molecular modeling investigation of the potential mechanism for phytochemical-induced skin collagen biosynthesis by inhibition of the protein phosphatase 1 holoenzyme

34 Molecular Modeling Applied to Nucleic Acid-Based Molecule Development

35 Synthesis, Anticancer Activity on Prostate Cancer Cell Lines and Molecular Modeling Studies of Flurbiprofen-Thioether Derivatives as Potential Target of MetAP (type II).

36 Synthesis, molecular modeling, in vivo study, and anticancer activity of 1,2,4-triazole containing hydrazide–hydrazones derived from (S)-naproxen

37 Design, Synthesis, Antimicrobial Evaluation, and Molecular Modeling Studies of Novel Indolinedione-Coumarin Molecular Hybrids.

38 Synthesis, activity and molecular modeling studies of 1,2,3-triazole derivatives from natural phenylpropanoids as new trypanocidal agents.

39 Design, Synthesis and Molecular Modeling of Nonsteroidal Anti-inflammatory Drugs Tagged Substituted 1,2,3-Triazole Derivatives and Evaluation of Their Biological Activities

40 Development of bis-thiobarbiturates as successful urease inhibitors and their molecular modeling studies

41 Computational Molecular Modeling of Transport Processes in Nanoporous Membranes

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

43 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.

44 The design of novel 4,6-dimethoxyindole based hydrazide-hydrazones: Molecular modeling, synthesis and anticholinesterase activity

45 Synthesis, biological evaluation, and molecular modeling studies of chiral chloroquine analogues as antimalarial agents

46 novel inhibitor discovery of staphylococcus aureus sortase b and the mechanism confirmation via molecular modeling

47 molecular modeling of prion transmission to humans

48 applications of molecular modeling in the study of small molecules (n2, o2, rare gas) interactions with complex molecular systems like zeolites and macrocycles application de la modélisation moléculaire à l'étude de différents phénomènes d'interactions mettant en jeu de petites molécules (n2, o2, gaz rares)

49 development and molecular modeling of co(ii), ni(ii) and cu(ii) complexes as high acting anti breast cancer agents

50 molecular modeling and spectroscopic studies on the interaction of transresveratrol with bovine serum albumin

51 comparative evaluation of the antioxidant and anti-alzheimer’s disease potential of coumestrol and puerarol isolated from pueraria lobata using molecular modeling studies

52 synthesis, molecular modeling, and biological evaluation of novel tetrahydro-β-carboline hydantoin and tetrahydro-β-carboline thiohydantoin derivatives as phosphodiesterase 5 inhibitors

53 molecular modeling to study dendrimers for biomedical applications

54 marine diterpenes: molecular modeling of thrombin inhibitors with potential biotechnological application as an antithrombotic

55 synthesis, characterization, acetylcholinesterase inhibition, molecular modeling and antioxidant activities of some novel schiff bases derived from 1-(2-ketoiminoethyl)piperazines

56 molecular modeling of acidic treated pstm-3t polymer for removal of heavy metal ions by experimental and computational studies

57 molecular modeling of myrosinase from brassica oleracea: a structural investigation of sinigrin interaction

58 Synthesis, antimicrobial and molecular modeling studies of some benzophenone-based thiazole and 4-thiazolidinone derivatives

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

60 Network analysis and molecular modeling studies of pinocembrin a bioactive phytochemical of Dodonaea viscosa against Parkinson's disease.