Published in Bioorg Med Chem Lett on July 15, 2005
Potential therapeutic effects of curcumin, the anti-inflammatory agent, against neurodegenerative, cardiovascular, pulmonary, metabolic, autoimmune and neoplastic diseases. Int J Biochem Cell Biol (2008) 3.24
"Spicing up" of the immune system by curcumin. J Clin Immunol (2007) 2.43
Multitargeting by curcumin as revealed by molecular interaction studies. Nat Prod Rep (2011) 1.62
Application of the Hard and Soft, Acids and Bases (HSAB) theory to toxicant--target interactions. Chem Res Toxicol (2011) 1.11
Virtual screening with AutoDock Vina and the common pharmacophore engine of a low diversity library of fragments and hits against the three allosteric sites of HIV integrase: participation in the SAMPL4 protein-ligand binding challenge. J Comput Aided Mol Des (2014) 0.86
β-dicarbonyl enolates: a new class of neuroprotectants. J Neurochem (2010) 0.85
Mechanism of isoproturon resistance in Phalaris minor: in silico design, synthesis and testing of some novel herbicides for regaining sensitivity. J Mol Model (2011) 0.83
Celastrol inhibits Tat-mediated human immunodeficiency virus (HIV) transcription and replication. J Mol Biol (2011) 0.83
Inhibition of enveloped viruses infectivity by curcumin. PLoS One (2013) 0.81
Inhibition of HIV-1 by curcumin A, a novel curcumin analog. Drug Des Devel Ther (2015) 0.80
Chitosan-alginate sponge: preparation and application in curcumin delivery for dermal wound healing in rat. J Biomed Biotechnol (2009) 0.80
Exploring the binding of HIV-1 integrase inhibitors by comparative residue interaction analysis (CoRIA). J Mol Model (2008) 0.80
2-Acetylcyclopentanone, an enolate-forming 1,3-dicarbonyl compound, is cytoprotective in warm ischemia-reperfusion injury of rat liver. J Pharmacol Exp Ther (2015) 0.76
Curcumin inhibits the replication of enterovirus 71 in vitro. Acta Pharm Sin B (2014) 0.76
Triple combination MPT vaginal microbicide using curcumin and efavirenz loaded lactoferrin nanoparticles. Sci Rep (2016) 0.75
Enolate-Forming Phloretin Pharmacophores: Hepatoprotection in an Experimental Model of Drug-Induced Toxicity. J Pharmacol Exp Ther (2016) 0.75
Investigating the Neuroprotective Effects of Turmeric Extract: Structural Interactions of β-Amyloid Peptide with Single Curcuminoids. Sci Rep (2016) 0.75
Curcumin ameliorates hippocampal neuron damage induced by human immunodeficiency virus-1. Neural Regen Res (2013) 0.75
Investigating the effect of gallium curcumin and gallium diacetylcurcumin complexes on the structure, function and oxidative stability of the peroxidase enzyme and their anticancer and antibacterial activities. J Biol Inorg Chem (2015) 0.75
Computational design of a full-length model of HIV-1 integrase: modeling of new inhibitors and comparison of their calculated binding energies with those previously studied. J Mol Model (2013) 0.75
AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem (2010) 25.20
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem (2009) 23.19
A semiempirical free energy force field with charge-based desolvation. J Comput Chem (2007) 8.40
Analysis of HIV wild-type and mutant structures via in silico docking against diverse ligand libraries. J Chem Inf Model (2007) 2.71
Automated docking to multiple target structures: incorporation of protein mobility and structural water heterogeneity in AutoDock. Proteins (2002) 2.70
Empirical entropic contributions in computational docking: evaluation in APS reductase complexes. J Comput Chem (2008) 2.59
NAD(P)H:quinone oxidoreductase 1: role as a superoxide scavenger. Mol Pharmacol (2004) 2.18
Using AutoDock for ligand-receptor docking. Curr Protoc Bioinformatics (2008) 1.94
Target flexibility: an emerging consideration in drug discovery and design. J Med Chem (2008) 1.74
Remarkable loop flexibility in avian influenza N1 and its implications for antiviral drug design. J Am Chem Soc (2007) 1.65
Inhibitors of HIV-1 protease by using in situ click chemistry. Angew Chem Int Ed Engl (2006) 1.63
Visualizing biological data-now and in the future. Nat Methods (2010) 1.61
Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modeling. J Comput Aided Mol Des (2003) 1.55
Visualization of macromolecular structures. Nat Methods (2010) 1.34
ePMV embeds molecular modeling into professional animation software environments. Structure (2011) 1.33
Virtual screening of human 5-aminoimidazole-4-carboxamide ribonucleotide transformylase against the NCI diversity set by use of AutoDock to identify novel nonfolate inhibitors. J Med Chem (2004) 1.31
Virtual Screening with AutoDock: Theory and Practice. Expert Opin Drug Discov (2010) 1.30
1,2,3-triazole as a peptide surrogate in the rapid synthesis of HIV-1 protease inhibitors. Chembiochem (2005) 1.27
Fragment-based screen against HIV protease. Chem Biol Drug Des (2010) 1.26
Structural analysis of Siah1-Siah-interacting protein interactions and insights into the assembly of an E3 ligase multiprotein complex. J Biol Chem (2005) 1.23
Small-molecule library screening by docking with PyRx. Methods Mol Biol (2015) 1.17
Structural mapping of CD134 residues critical for interaction with feline immunodeficiency virus. Nat Struct Mol Biol (2004) 1.16
ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics. J Comput Aided Mol Des (2010) 1.14
Rapid diversity-oriented synthesis in microtiter plates for in situ screening of HIV protease inhibitors. Chembiochem (2003) 1.13
The tissue factor/factor VIIa/factor Xa complex: a model built by docking and site-directed mutagenesis. Proteins (2003) 1.11
The origin of enantioselectivity in aldolase antibodies: crystal structure, site-directed mutagenesis, and computational analysis. J Mol Biol (2004) 1.10
A molecular link between the active component of marijuana and Alzheimer's disease pathology. Mol Pharm (2006) 1.09
A force field with discrete displaceable waters and desolvation entropy for hydrated ligand docking. J Med Chem (2012) 1.08
Automated prediction of ligand-binding sites in proteins. Proteins (2008) 1.05
Rational design, synthesis, evaluation, and crystal structure of a potent inhibitor of human GAR Tfase: 10-(trifluoroacetyl)-5,10-dideazaacyclic-5,6,7,8-tetrahydrofolic acid. Biochemistry (2003) 1.05
The serine-rich domain from Crk-associated substrate (p130cas) is a four-helix bundle. J Biol Chem (2005) 1.03
Rapid and accurate prediction and scoring of water molecules in protein binding sites. PLoS One (2012) 1.02
p38alpha MAP kinase C-terminal domain binding pocket characterized by crystallographic and computational analyses. J Mol Biol (2009) 1.00
Functional proteomic and structural insights into molecular recognition in the nitrilase family enzymes. Biochemistry (2008) 1.00
Blind prediction of HIV integrase binding from the SAMPL4 challenge. J Comput Aided Mol Des (2014) 0.99
A dynamic model of HIV integrase inhibition and drug resistance. J Mol Biol (2010) 0.99
Discovery of protein phosphatase 2C inhibitors by virtual screening. J Med Chem (2006) 0.98
Freely available conformer generation methods: how good are they? J Chem Inf Model (2012) 0.98
Structure-based virtual screening and biological evaluation of Mycobacterium tuberculosis adenosine 5'-phosphosulfate reductase inhibitors. J Med Chem (2008) 0.97
Structural basis for distinctions between substrate and inhibitor specificities for feline immunodeficiency virus and human immunodeficiency virus proteases. J Virol (2003) 0.97
Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge. J Comput Aided Mol Des (2014) 0.96
Small molecule regulation of protein conformation by binding in the Flap of HIV protease. ACS Chem Biol (2013) 0.94
Structural insights into the mechanisms of drug resistance in HIV-1 protease NL4-3. J Mol Biol (2005) 0.93
Manganese complexes of curcumin analogues: evaluation of hydroxyl radical scavenging ability, superoxide dismutase activity and stability towards hydrolysis. Free Radic Res (2004) 0.92
Manganese complexes of curcumin and its derivatives: evaluation for the radical scavenging ability and neuroprotective activity. Free Radic Biol Med (2003) 0.92
Defining HIV-1 protease substrate selectivity. Curr Drug Targets Infect Disord (2002) 0.91
Small molecule peptidomimetic inhibitors of importin α/β mediated nuclear transport. Bioorg Med Chem (2010) 0.90
Protein flexibility in virtual screening: the BACE-1 case study. J Chem Inf Model (2012) 0.90
Stabilizers of the Max homodimer identified in virtual ligand screening inhibit Myc function. Mol Pharmacol (2009) 0.90
Discovery of acetylcholinesterase peripheral anionic site ligands through computational refinement of a directed library. Biochemistry (2005) 0.90
Model of the alphaLbeta2 integrin I-domain/ICAM-1 DI interface suggests that subtle changes in loop orientation determine ligand specificity. Proteins (2002) 0.89
Tandem application of virtual screening and NMR experiments in the discovery of brand new DNA quadruplex groove binders. J Am Chem Soc (2009) 0.89
Mechanistic and structural requirements for active site labeling of phosphoglycerate mutase by spiroepoxides. Mol Biosyst (2007) 0.88
Crystallographic fragment-based drug discovery: use of a brominated fragment library targeting HIV protease. Chem Biol Drug Des (2013) 0.88
Design and synthesis of highly constrained factor Xa inhibitors: amidine-substituted bis(benzoyl)--diazepan-2-ones and bis(benzylidene)-bis(gem-dimethyl)cycloketones. Bioorg Med Chem (2003) 0.87
Crystal structure of avian aminoimidazole-4-carboxamide ribonucleotide transformylase in complex with a novel non-folate inhibitor identified by virtual ligand screening. J Biol Chem (2004) 0.87
AutoDock4(Zn): an improved AutoDock force field for small-molecule docking to zinc metalloproteins. J Chem Inf Model (2014) 0.87
3D molecular models of whole HIV-1 virions generated with cellPACK. Faraday Discuss (2014) 0.87
Robust scoring functions for protein-ligand interactions with quantum chemical charge models. J Chem Inf Model (2011) 0.86
Pursuing aldose reductase inhibitors through in situ cross-docking and similarity-based virtual screening. J Med Chem (2009) 0.85
Understanding the structural requirements for activators of the Kef bacterial potassium efflux system. Biochemistry (2014) 0.85
Shape complementarity of protein-protein complexes at multiple resolutions. Proteins (2009) 0.84
Conformational changes in nitric oxide synthases induced by chlorzoxazone and nitroindazoles: crystallographic and computational analyses of inhibitor potency. Biochemistry (2002) 0.84
Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension. J Comput Aided Mol Des (2011) 0.84
Molecular determinants of binding to the Plasmodium subtilisin-like protease 1. J Chem Inf Model (2013) 0.84
Molecular similarity including chirality. J Mol Graph Model (2009) 0.84
Automated docking with protein flexibility in the design of femtomolar "click chemistry" inhibitors of acetylcholinesterase. J Chem Inf Model (2013) 0.83
Structure-based design, synthesis, evaluation, and crystal structures of transition state analogue inhibitors of inosine monophosphate cyclohydrolase. J Biol Chem (2007) 0.83
Selection of phage-displayed peptides that bind to a particular ligand-bound antibody. Bioorg Med Chem (2008) 0.83
Packaging HIV virion components through dynamic equilibria of a human tRNA synthetase. J Phys Chem B (2010) 0.82
One Size Does Not Fit All: The Limits of Structure-Based Models in Drug Discovery. J Chem Theory Comput (2013) 0.82
Virtual screening against acetylcholine binding protein. J Biomol Screen (2011) 0.81
Assessing the role of polarization in docking. J Phys Chem A (2008) 0.81
Comparison of ultra-fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology. Br J Pharmacol (2013) 0.81
Distinguishing binders from false positives by free energy calculations: fragment screening against the flap site of HIV protease. J Phys Chem B (2014) 0.81
Molecular dynamics simulations and functional characterization of the interactions of the PAR2 ectodomain with factor VIIa. Proteins (2009) 0.80
A novel neuroprotective agent with antioxidant and nitric oxide synthase inhibitory action. Free Radic Res (2006) 0.80
Design and synthesis of broad-based mono- and bi- cyclic inhibitors of FIV and HIV proteases. Bioorg Med Chem (2003) 0.80
Virtual screening against alpha-cobratoxin. J Biomol Screen (2009) 0.80
Structural basis for drug and substrate specificity exhibited by FIV encoding a chimeric FIV/HIV protease. Acta Crystallogr D Biol Crystallogr (2011) 0.78
Evolutionary analysis of HIV-1 protease inhibitors: Methods for design of inhibitors that evade resistance. Proteins (2002) 0.78
The emerging role of cloud computing in molecular modelling. J Mol Graph Model (2013) 0.77
Cyclin-dependent kinases 5 template: useful for virtual screening. Comput Biol Med (2011) 0.77
Selective attenuation of the extrinsic limb of the tissue factor-driven coagulation protease cascade by occupancy of a novel peptidyl docking site on tissue factor. Biochemistry (2003) 0.76
Manganese-based complexes of radical scavengers as neuroprotective agents. Bioorg Med Chem (2003) 0.76
Computational challenges of structure-based approaches applied to HIV. Curr Top Microbiol Immunol (2015) 0.75