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Selected References
Molegro Virtual Docker が用いられている代表的な文献のいくつかを以下にリストしています。
2011
Molecular and structural determinants of adamantyl susceptibility to HLA-DRs allelic variants: an in silico approach to understand the mechanism of MLEs
J Comput Aided Mol Des, 2011, 25:81-101
Bio-Inspired Algorithms Applied to Molecular Docking Simulations
Current Medicinal Chemistry, Volume 18, Number 9, March 2011, pp. 1339-1352
DOI: 10.2174/092986711795029573
Biotin as acylating agent in the Friedel-Crafts reaction. Avidin affinity of biotinyl derivatives of ferrocene, ruthenocene and pyrene and fluorescence properties of 1-biotinylpyrene
Org. Biomol. Chem., 2011, Vol. 9, pp. 408-417
DOI: 10.1039/c0ob00319k
Docking study of HIV-1 reverse transcriptase with phytochemicals
Bioinformation 5(10), pp. 430-439, 2011
2010
Structure-activity relationships of GPR120 agonists based on a docking simulation.
Mol Pharmacol. 2010 Nov;78(5):804-10. Epub 2010 Aug 4.
Synthesis, Biological Activity, and Molecular Modeling Studies of 1H-1,2,3-Triazole Derivatives of Carbohydrates as α-Glucosidases Inhibitors
J. Med. Chem., 2010, 53 (6), pp. 2364-2375
De novo Based Ligand generation and Docking studies of PPARδ Agonists: Correlations between Predicted Biological activity vs. Biopharmaceutical Descriptors
Chem-Bio Informatics Journal, 2010, Vol.10, pp. 74-86
Docking of the alkaloid geissospermine into acetylcholinesterase: a natural scaffold targeting the treatment of Alzheimer's disease
JOURNAL OF MOLECULAR MODELING, Early Online
Design and synthesis of 2-quinolones as antioxidants and antimicrobials: a rational approach
Med Chem Res, 2010, Vol. 19, pp. 193-209
Concentration dependent effects of commonly used pesticides on activation versus inhibition of the quince (Cydonia Oblonga) polyphenol oxidase
Food and Chemical Toxicology, 2010, Vol. 48, pp. 957-963
Evidences for antiosteoporotic and selective estrogen receptor modulator activity of silymarin compared with ethinylestradiol in ovariectomized rats
Phytomedicine, 2010, Vol. 17, pp. 116-125
Structural Basis of Membrane Targeting by the Dock180 Family of Rho Family Guanine Exchange Factors (Rho-GEFs)
THE JOURNAL OF BIOLOGICAL CHEMISTRY, 2010, Vol. 285, No. 17, pp. 13211-13222
MolDock Applied to Structure-Based Virtual Screening
Curr Drug Targets., 2010, Vol. 11, No. 3, pp. 327-34
Synthesis and Antimycobacterial Evaluation of Novel Phthalazin-4-ylacetamides Against log- and Starved Phase Cultures
Chem Biol Drug Des, 2010, Vol. 75, pp. 381-391
Structural Motifs and Biological Studies of New Antimony(III) Iodide Complexes with Thiones
Inorg. Chem., 2010, Vol. 49, pp. 488-501
Computational Investigation of the Anti-HIV Activity of Chinese Medicinal Formula Three-Huang Powder
Interdiscip Sci Comput Life Sci, 2010, Vol. 2, pp. 151-156
Cancer-relevant biochemical targets of cytotoxic Lonchocarpus flavonoids: A molecular docking analysis
J Mol Model, 2010, Vol. 16, pp. 311-326
Insights into antifolate activity of phytochemicals against Pseudomonas aeruginosa
Journal of Drug Targeting, 2010, Early Online
Computational analysis of the activity of pongachalcone I against highly resistant bacteria Pseudomonas putida
Bioinformation, 2010, Vol. 4, No. 10, pp. 473-477
Lead expansion and virtual screening of Indinavir derivate HIV-1 protease inhibitors using pharmacophoric - shape similarity scoring function
Bioinformation, 2010, Vol. 4, No. 7, pp. 295-299
Lead Optimization of Diarylpyrimidines as Non-nucleoside Inhibitors of HIV-1 Reverse Transcriptase
Chem Med Chem, 2010, Vol. 5, pp. 837-840
Synthesis, Antimicrobial Evaluation, and Docking Studies of Novel 4-Substituted Quinazoline Derivatives as DNA-Gyrase Inhibitors
Arch. Pharm. Chem. Life Sci., 2010, Vol. 10, pp. 570-576
Computer-Aided Design And Screening Of Chalcones As Novel PPAR Gamma Agonists
International Journal Of Pharmacy & Technology, 2010, Vol. 2, No.1, pp. 38-65
Evaluation of Enoyl-Acyl Carrier Protein Reductase Inhibitors as Pseudomonas aeruginosa Quorum-Quenching Reagents
Molecules, 2010, Vol. 15, pp. 780-792
2009
A Group Center Overlap Based Approach for 3D QSAR Studies on TIBO Derivatives
Journal of Computational Chemistry, April 30, 2009 Vol. 30(6): pp. 922-933.
Discovery of Potent Thermolysin Inhibitors Using Structure Based Virtual Screening and Binding Assays
J. Med. Chem., 2009, 52 (1), pp 48-61
Studies on the molecular recognition between bioactive peptides and angiotensin-converting enzyme
J. Mol. Recognit. 2009; 22: 162-168
Synthesis of novel 1,4-benzoxazin-3-one derivatives as inhibitors against tyrosine kinases
Bioorganic & Medicinal Chemistry, Volume 17, Issue 2, 15 January 2009, Pages 699-708
Comparative Molecular Docking of Antitrypanosomal Natural Products into Multiple Trypanosoma brucei Drug Targets
Molecules 2009, 14, pp. 1513-1536
Structure-activity relationship of isoform selective inhibitors of Rac1/1b GTPase nucleotide binding
Bioorganic & Medicinal Chemistry Letters 19, 2009, pp. 5594-5598
Structure-Activity Relationship and Comparative Docking Studies for Cycloguanil Analogs as PfDHFR-TS Inhibitors
J. Chem. Inf. Model., 2009, Vol. 49, pp. 1787-1796
Computer-Aided Identification of Recognized Drugs as Pseudomonas aeruginosa Quorum-Sensing Inhibitors
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY, 2009, Vol. 53, No. 6, pp. 2432-2443
Structural and biophysical characterization of BoxC from Burkholderia xenovorans LB400: A novel ring cleaving enzyme in the crotonase superfamily.
The Journal of Biological Chemistry, 2009, Vol. 284, pp. 16377-16385
Homology Modeling of Cyt2Ca1 of Bacillus thuringiensis and Its Molecular Docking with Inositol Monophosphate
Chinese Journal of Chemistry, 2009, Vol, 27, pp. 2085-2089
Combinatorial de novo design and application of a biomimetic affinity ligand for the purification of human anti-HIV mAb 4E10 from transgenic tobacco
J. Mol. Recognit., 2009, Vol. 22, pp. 415-424
2008
Structure function studies on the active site of the coelenterazine-dependent luciferase from Renilla
Protein Sci. 2008 17: 725-735
Novel Steroid Receptor Phyto-Modulator Compound A Inhibits Growth and Survival of Prostate Cancer Cells
Cancer Res 2008; 68: (12). June 15, pp. 4763-4773
Effects of Antibiotics on Quorum Sensing in Pseudomonas aeruginosa
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY, Oct. 2008, p. 3648-3663
Assessing ligand efficiencies using template-based molecular docking and Tabu-clustering on tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepin-2(1H)-one and -thione (TIBO) derivatives as HIV-1RT inhibitors
J. Chem. Sci., Vol. 120, No. 4, July 2008, pp. 395-404
Inhibitors of Bacillus anthracis acetohydroxyacid synthase
Enzyme and Microbial Technology 43 (2008) 270-275
Homology Modeling of Wild-type, D516V, and H526L Mycobacterium Tuberculosis RNA Polymerase and Their Molecular Docking Study with Inhibitors
Journal of Biomolecular Structure & Dynamics, Volume 25, Issue Number 4, (2008), pp. 373-376
In silico screening against wild-type and mutant Plasmodium falciparum dihydrofolate reductase
Journal of Molecular Graphics and Modelling, Volume 26, Issue 7, April 2008, Pages 1145-1152
Novel anti-HIV cyclotriazadisulfonamide derivatives as modeled by ligand- and receptor-based approaches
Bioorganic & Medicinal Chemistry, Volume 16, Issue 4, 15 February 2008, Pages 1683-1690
Design, synthesis and in vitro antitumor activity of 4-aminoquinoline and 4-aminoquinazoline derivatives targeting EGFR tyrosine kinase
Bioorganic & Medicinal Chemistry 16 (2008) 7543-7551
Binding Mode Analysis of 2,4-diamino-5-methyl-5-deaza-6-substituted Pteridines with Mycobacterium tuberculosis and Human Dihydrofolate Reductases
Journal of Biomolecular Structure & Dynamics, Volume 25, Issue Number 4, pp. 377-385, 2008
Molecular Basis of Inactive B-RAFWT and B-RAFV600E Ligand Inhibition, Selectivity and Conformational Stability: An in Silico Study
MOLECULAR PHARMACEUTICS, 2008, Vol. 6, No. 1, pp. 144-157
A Carboxy-terminal Inter-Helix Linker As the Site of Phosphatidylinositol 4,5-Bisphosphate Action on Kv7 (M-type) K+ Channels
J. Gen. Physiol., 2008, Vol. 132, No. 3, pp. 361-381
Data mining using template-based molecular docking on tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone (TIBO) derivatives as HIV-1RT inhibitors
J Mol Model, 2008, 14:1009-1021
Molecular docking studies on tetrahydroimidazo-[4,5,1-jk] [1,4]-benzodiazepinone (TIBO) derivatives as HIV-1 NNRT inhibitors
J Comput Aided Mol Des, 2008, 22:69-80
2007
Modeling the inhibition of quadruple mutant Plasmodium falciparum dihydrofolate reductase by pyrimethamine derivatives
Journal of Computer-Aided Molecular Design, vol. 22, issue 1, pp. 29-38, 2007
Identification of a Bis-guanylhydrazone [4,4-Diacetyldiphenylurea-bis(guanylhydrazone); NSC 109555] as a Novel Chemotype for Inhibition of Chk2 Kinase
MOLECULAR PHARMACOLOGY,Vol. 72, No. 4, 2007
Crystal Structure of Homo sapiens Kynureninase
Biochemistry, 2007, 46 (10), pp. 2735-2744
Chemical synthesis and biological evaluation of a NAD(P)H:quinone oxidoreductase-1 – targeted tripartite quinone drug delivery system
Mol Cancer Ther 2007;6(12), 2007
The widely utilized brominated flame retardant tetrabromobisphenol A (TBBPA) is a potent inhibitor of the SERCA Ca2+ pump
Biochem J. 2007 December 15; 408(Pt 3): 407-415
Computer modeling study of small molecule inhibitors of ubiquitin-activating enzyme (El)
In proceedings of: The 1st International Conference on Bioinformatics and Biomedical Engineering (ICBBE), 2007, pp. 84-85.
Docking and virtual screening of ACE inhibitory dipeptides
European Food Research and Technology A, Volume 225, Numbers 3-4, July 2007 , pp. 589-592(4)
2006
First Structure of a Eukaryotic Phosphohistidine Phosphatase
THE JOURNAL OF BIOLOGICAL CHEMISTRY VOL. 281, NO. 45, pp. 33830-33834, November 10, 2006
Menadione-induced Reactive Oxygen Species Generation via Redox Cycling Promotes Apoptosis of Murine Pancreatic Acinar Cells
THE JOURNAL OF BIOLOGICAL CHEMISTRY VOL. 281, NO. 52, pp. 40485-40492, December 29, 2006
