Published in J Agric Food Chem on March 09, 2005
Quantitative structure-activity relationships of antimicrobial fatty acids and derivatives against Staphylococcus aureus. J Zhejiang Univ Sci B (2012) 0.98
Three-dimensional quantitative structure-activity relationship studies on UGT1A9-mediated 3-O-glucuronidation of natural flavonols using a pharmacophore-based comparative molecular field analysis model. J Pharmacol Exp Ther (2010) 0.97
Synthesis, in vitro antifungal evaluation and in silico study of 3-azolyl-4-chromanone phenylhydrazones. Daru (2012) 0.88
Quantitative structure-activity relationship studies of mushroom tyrosinase inhibitors. J Comput Aided Mol Des (2008) 0.79
3D-QSAR and docking studies of flavonoids as potent Escherichia coli inhibitors. Sci Rep (2016) 0.79
Computational redesign of human butyrylcholinesterase for anticocaine medication. Proc Natl Acad Sci U S A (2005) 2.63
Design and syntheses of novel N'-((4-oxo-4H-chromen-3-yl)methylene)benzohydrazide as inhibitors of cyanobacterial fructose-1,6-/sedoheptulose-1,7-bisphosphatase. Bioorg Med Chem (2013) 2.43
Most efficient cocaine hydrolase designed by virtual screening of transition states. J Am Chem Soc (2008) 2.33
A novel Hsp90 inhibitor to disrupt Hsp90/Cdc37 complex against pancreatic cancer cells. Mol Cancer Ther (2008) 2.07
Design and syntheses of novel phthalazin-1(2H)-one derivatives as acetohydroxyacid synthase inhibitors. J Agric Food Chem (2006) 1.85
The tumor inhibitor and antiangiogenic agent withaferin A targets the intermediate filament protein vimentin. Chem Biol (2007) 1.84
Molecular dynamics simulation of cocaine binding with human butyrylcholinesterase and its mutants. J Phys Chem B (2005) 1.73
Withaferin A targets heat shock protein 90 in pancreatic cancer cells. Biochem Pharmacol (2010) 1.69
Free energy perturbation (FEP) simulation on the transition states of cocaine hydrolysis catalyzed by human butyrylcholinesterase and its mutants. J Am Chem Soc (2007) 1.63
Molecular docking and three-dimensional quantitative structure-activity relationship studies on the binding modes of herbicidal 1-(substituted phenoxyacetoxy)alkylphosphonates to the E1 component of pyruvate dehydrogenase. J Agric Food Chem (2007) 1.61
Thermostable variants of cocaine esterase for long-time protection against cocaine toxicity. Mol Pharmacol (2008) 1.60
Computational design of a human butyrylcholinesterase mutant for accelerating cocaine hydrolysis based on the transition-state simulation. Angew Chem Int Ed Engl (2006) 1.55
Design, preparation, and characterization of high-activity mutants of human butyrylcholinesterase specific for detoxification of cocaine. Mol Pharmacol (2010) 1.48
Modeling the catalysis of anti-cocaine catalytic antibody: competing reaction pathways and free energy barriers. J Am Chem Soc (2008) 1.45
Modeling effects of oxyanion hole on the ester hydrolysis catalyzed by human cholinesterases. J Phys Chem B (2005) 1.44
Modeling evolution of hydrogen bonding and stabilization of transition states in the process of cocaine hydrolysis catalyzed by human butyrylcholinesterase. Proteins (2006) 1.43
Characterization of a high-activity mutant of human butyrylcholinesterase against (-)-cocaine. Chem Biol Interact (2010) 1.39
Synthesis and fungicidal evaluation of novel chalcone-based strobilurin analogues. J Agric Food Chem (2007) 1.38
Trust index based fault tolerant multiple event localization algorithm for WSNs. Sensors (Basel) (2011) 1.37
First-principles calculation of pKa for cocaine, nicotine, neurotransmitters, and anilines in aqueous solution. J Phys Chem B (2007) 1.34
How dopamine transporter interacts with dopamine: insights from molecular modeling and simulation. Biophys J (2007) 1.27
Free-energy perturbation simulation on transition states and redesign of butyrylcholinesterase. Biophys J (2009) 1.25
Rational design based on bioactive conformation analysis of pyrimidinylbenzoates as acetohydroxyacid synthase inhibitors by integrating molecular docking, CoMFA, CoMSIA, and DFT calculations. J Chem Inf Model (2007) 1.25
Cocaine esterase prevents cocaine-induced toxicity and the ongoing intravenous self-administration of cocaine in rats. J Pharmacol Exp Ther (2009) 1.19
Theoretical studies of the transition-state structures and free energy barriers for base-catalyzed hydrolysis of amides. J Phys Chem A (2006) 1.19
Synthesis and antitumor activity of novel dithiocarbamate substituted chromones. Eur J Med Chem (2009) 1.16
Reaction pathways and free energy barriers for alkaline hydrolysis of insecticide 2-trimethylammonioethyl methylphosphonofluoridate and related organophosphorus compounds: electrostatic and steric effects. J Org Chem (2004) 1.15
Fundamental reaction mechanism and free energy profile for (-)-cocaine hydrolysis catalyzed by cocaine esterase. J Am Chem Soc (2009) 1.15
Fluorinated N,N-dialkylaminostilbenes repress colon cancer by targeting methionine S-adenosyltransferase 2A. ACS Chem Biol (2013) 1.14
Mechanism for cocaine blocking the transport of dopamine: insights from molecular modeling and dynamics simulations. J Phys Chem B (2009) 1.13
A thermally stable form of bacterial cocaine esterase: a potential therapeutic agent for treatment of cocaine abuse. Mol Pharmacol (2010) 1.12
Are pharmacokinetic approaches feasible for treatment of cocaine addiction and overdose? Future Med Chem (2012) 1.10
Structural analysis of thermostabilizing mutations of cocaine esterase. Protein Eng Des Sel (2010) 1.10
Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics. J Comput Chem (2003) 1.09
Design of high-activity mutants of human butyrylcholinesterase against (-)-cocaine: structural and energetic factors affecting the catalytic efficiency. Biochemistry (2010) 1.09
Computational simulations of the interactions between acetyl-coenzyme-A carboxylase and clodinafop: resistance mechanism due to active and nonactive site mutations. J Chem Inf Model (2009) 1.08
Gene transfer of mutant mouse cholinesterase provides high lifetime expression and reduced cocaine responses with no evident toxicity. PLoS One (2013) 1.06
Novel human mPGES-1 inhibitors identified through structure-based virtual screening. Bioorg Med Chem (2011) 1.05
Modeling multiple species of nicotine and deschloroepibatidine interacting with alpha4beta2 nicotinic acetylcholine receptor: from microscopic binding to phenomenological binding affinity. J Am Chem Soc (2005) 1.05
An efficient implementation for determining volume polarization in self-consistent reaction field theory. J Chem Phys (2008) 1.05
Modeling of pharmacokinetics of cocaine in human reveals the feasibility for development of enzyme therapies for drugs of abuse. PLoS Comput Biol (2012) 1.04
Hydrophilic anilinogeranyl diphosphate prenyl analogues are Ras function inhibitors. Biochemistry (2006) 1.03
Withaferin A targets intermediate filaments glial fibrillary acidic protein and vimentin in a model of retinal gliosis. J Biol Chem (2010) 1.03
How can (-)-epigallocatechin gallate from green tea prevent HIV-1 infection? Mechanistic insights from computational modeling and the implication for rational design of anti-HIV-1 entry inhibitors. J Phys Chem B (2006) 1.02
Catalytic mechanism of cytochrome P450 for 5'-hydroxylation of nicotine: fundamental reaction pathways and stereoselectivity. J Am Chem Soc (2011) 1.00
Structure-and-mechanism-based design and discovery of therapeutics for cocaine overdose and addiction. Org Biomol Chem (2007) 1.00
Modeling subtype-selective agonists binding with alpha4beta2 and alpha7 nicotinic acetylcholine receptors: effects of local binding and long-range electrostatic interactions. J Med Chem (2006) 0.98
Combined 3D-QSAR modeling and molecular docking study on indolinone derivatives as inhibitors of 3-phosphoinositide-dependent protein kinase-1. J Chem Inf Model (2008) 0.97
Interactions of aryloxyphenoxypropionic acids with sensitive and resistant acetyl-coenzyme a carboxylase by homology modeling and molecular dynamic simulations. J Chem Inf Model (2006) 0.97
Preparation and in vivo characterization of a cocaine hydrolase engineered from human butyrylcholinesterase for metabolizing cocaine. Biochem J (2013) 0.96
Molecular basis of the selectivity of the immunoproteasome catalytic subunit LMP2-specific inhibitor revealed by molecular modeling and dynamics simulations. J Phys Chem B (2010) 0.95
Reaction pathway and free-energy barrier for reactivation of dimethylphosphoryl-inhibited human acetylcholinesterase. J Phys Chem B (2009) 0.95
Anxiolytic effects of phosphodiesterase-2 inhibitors associated with increased cGMP signaling. J Pharmacol Exp Ther (2009) 0.94
QSAR modeling of mono- and bis-quaternary ammonium salts that act as antagonists at neuronal nicotinic acetylcholine receptors mediating dopamine release. Bioorg Med Chem (2006) 0.93
Ruthmycin, a new tetracyclic polyketide from Streptomyces sp. RM-4-15. Org Lett (2013) 0.93
Structure-based methods for predicting target mutation-induced drug resistance and rational drug design to overcome the problem. Drug Discov Today (2012) 0.93
Microscopic modes and free energies of 3-phosphoinositide-dependent kinase-1 (PDK1) binding with celecoxib and other inhibitors. J Phys Chem B (2006) 0.92
Fundamental reaction pathway and free energy profile for inhibition of proteasome by Epoxomicin. J Am Chem Soc (2012) 0.92
Structural and functional characterization of human microsomal prostaglandin E synthase-1 by computational modeling and site-directed mutagenesis. Bioorg Med Chem (2006) 0.91
Computational mutation scanning and drug resistance mechanisms of HIV-1 protease inhibitors. J Phys Chem B (2010) 0.91
Mutation of tyrosine 470 of human dopamine transporter is critical for HIV-1 Tat-induced inhibition of dopamine transport and transporter conformational transitions. J Neuroimmune Pharmacol (2013) 0.90
Ligand-based virtual screening approach using a new scoring function. J Chem Inf Model (2012) 0.90
Rational design of an enzyme mutant for anti-cocaine therapeutics. J Comput Aided Mol Des (2007) 0.90
Reaction pathway and free energy profile for butyrylcholinesterase-catalyzed hydrolysis of acetylcholine. J Phys Chem B (2010) 0.90
Reaction Pathway and Free Energy Profile for Cocaine Hydrolase-Catalyzed Hydrolysis of (-)-Cocaine. J Chem Theory Comput (2012) 0.90
Model of human butyrylcholinesterase tetramer by homology modeling and dynamics simulation. J Phys Chem B (2009) 0.90
Fundamental reaction pathway and free energy profile for hydrolysis of intracellular second messenger adenosine 3',5'-cyclic monophosphate (cAMP) catalyzed by phosphodiesterase-4. J Phys Chem B (2011) 0.89
Reaction pathway and free energy profiles for butyrylcholinesterase-catalyzed hydrolysis of acetylthiocholine. Biochemistry (2012) 0.89
Subnanomolar inhibitor of cytochrome bc1 complex designed by optimizing interaction with conformationally flexible residues. J Am Chem Soc (2010) 0.89
Uricases as therapeutic agents to treat refractory gout: Current states and future directions. Drug Dev Res (2011) 0.89
Structural modifications to tetrahydropyridine-3-carboxylate esters en route to the discovery of M5-preferring muscarinic receptor orthosteric antagonists. J Med Chem (2013) 0.89
Kinetic characterization of high-activity mutants of human butyrylcholinesterase for the cocaine metabolite norcocaine. Biochem J (2014) 0.89
Synthesis and insecticidal activity of chromanone and chromone analogues of diacylhydrazines. Bioorg Med Chem (2007) 0.89
Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell. J Chem Theory Comput (2010) 0.88
Reaction mechanism for cocaine esterase-catalyzed hydrolyses of (+)- and (-)-cocaine: unexpected common rate-determining step. J Phys Chem B (2011) 0.88
Free energy perturbation simulation on transition states and high-activity mutants of human butyrylcholinesterase for (-)-cocaine hydrolysis. J Phys Chem B (2010) 0.88
Modeling binding modes of alpha7 nicotinic acetylcholine receptor with ligands: the roles of Gln117 and other residues of the receptor in agonist binding. J Med Chem (2008) 0.88
Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of Förster theory. J Comput Chem (2013) 0.87
Computational characterization of how the VX nerve agent binds human serum paraoxonase 1. J Mol Model (2010) 0.87
Recent progress in protein drug design and discovery with a focus on novel approaches to the development of anti-cocaine medications. Future Med Chem (2009) 0.87
Formation and stability of G-quadruplexes self-assembled from guanine-rich strands. Chemistry (2007) 0.87
Expression and homology modeling of sterol 14alpha-demethylase from Penicillium digitatum. FEMS Microbiol Lett (2007) 0.87
Understanding microscopic binding of human microsomal prostaglandin E synthase-1 (mPGES-1) trimer with substrate PGH2 and cofactor GSH: insights from computational alanine scanning and site-directed mutagenesis. J Phys Chem B (2010) 0.87
Rhodium-catalyzed selective C-H activation/olefination of phenol carbamates. Org Lett (2011) 0.87
Computational design and discovery of conformationally flexible inhibitors of acetohydroxyacid synthase to overcome drug resistance associated with the W586L mutation. ChemMedChem (2008) 0.86
Modeling differential binding of alpha4beta2 nicotinic acetylcholine receptor with agonists and antagonists. J Am Chem Soc (2008) 0.86
Catalytic activities of a cocaine hydrolase engineered from human butyrylcholinesterase against (+)- and (-)-cocaine. Chem Biol Interact (2012) 0.86
Understanding human 15-hydroxyprostaglandin dehydrogenase binding with NAD+ and PGE2 by homology modeling, docking and molecular dynamics simulation. Bioorg Med Chem (2005) 0.86
Substrate selectivity of high-activity mutants of human butyrylcholinesterase. Org Biomol Chem (2013) 0.86
Synthesis, fungicidal, and insecticidal activities of beta-Methoxyacrylate-containing N-acetyl pyrazoline derivatives. J Agric Food Chem (2008) 0.86
Design and synthesis of 1-(benzothiazol-5-yl)-1H-1,2,4-triazol-5-ones as protoporphyrinogen oxidase inhibitors. Bioorg Med Chem (2013) 0.86
CT biliary cystoscopy of gallbladder polyps. World J Gastroenterol (2004) 0.86
Protoporphyrinogen oxidase inhibitor: an ideal target for herbicide discovery. Chimia (Aarau) (2011) 0.86