Published in Curr Pharm Des on January 01, 2006
Dual and distinct roles for sphingosine kinase 1 and sphingosine 1 phosphate in the response to inflammatory stimuli in RAW macrophages. Prostaglandins Other Lipid Mediat (2007) 1.05
Molecular interaction study of N1-p-fluorobenzyl-cymserine with TNF-α , p38 kinase and JNK kinase. Antiinflamm Antiallergy Agents Med Chem (2013) 0.82
Specificity rendering 'hot-spots' for aurora kinase inhibitor design: the role of non-covalent interactions and conformational transitions. PLoS One (2014) 0.76
Strategies to design pyrazolyl urea derivatives for p38 kinase inhibition: a molecular modeling study. J Comput Aided Mol Des (2007) 0.75
The rational design of specific peptide inhibitor against p38α MAPK at allosteric-site: a therapeutic modality for HNSCC. PLoS One (2014) 0.75
Cation-π interaction: its role and relevance in chemistry, biology, and material science. Chem Rev (2012) 1.49
Virtual screening in drug discovery -- a computational perspective. Curr Protein Pept Sci (2007) 1.32
Choline kinase: an important target for cancer. Curr Med Chem (2006) 1.16
The significance of the alkene size and the nature of the metal ion in metal-alkene complexes: a theoretical study. Dalton Trans (2012) 1.02
Homology modeling of membrane proteins: a critical assessment. Comput Biol Chem (2006) 1.01
Exploring the size dependence of cyclic and acyclic pi-systems on cation-pi binding. Phys Chem Chem Phys (2007) 0.98
Comprehensive study on the solvation of mono- and divalent metal cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+. J Phys Chem A (2008) 0.98
Synthesis, structure analysis, and antibacterial activity of some novel 10-substituted 2-(4-piperidyl/phenyl)-5,5-dioxo[1,2,4]triazolo[1,5-b][1,2,4]benzothiadiazine derivatives. Bioorg Med Chem Lett (2007) 0.97
Where to bind in buckybowls? The dilemma of a metal ion. Phys Chem Chem Phys (2012) 0.97
On the cooperativity of cation-pi and hydrogen bonding interactions. J Phys Chem B (2008) 0.96
Cation [M = H+, Li+, Na+, K+, Ca2+, Mg2+, NH4+, and NMe4+] interactions with the aromatic motifs of naturally occurring amino acids: a theoretical study. J Phys Chem A (2005) 0.94
What factors influence the rate constant of substrate epoxidation by compound I of cytochrome P450 and analogous iron(IV)-oxo oxidants? J Am Chem Soc (2010) 0.94
Aromatic-Aromatic Interactions Database, A(2)ID: an analysis of aromatic π-networks in proteins. Int J Biol Macromol (2011) 0.92
Mechanism of S-oxygenation by a cysteine dioxygenase model complex. J Phys Chem A (2011) 0.90
Comparison of computational methods to model DNA minor groove binders. J Chem Inf Model (2011) 0.89
Subtype selectivity in phosphodiesterase 4 (PDE4): a bottleneck in rational drug design. Curr Pharm Des (2008) 0.87
Viability of clathrate hydrates as CO2 capturing agents: a theoretical study. J Phys Chem A (2011) 0.85
Methyl cation affinities of commonly used organocatalysts. J Am Chem Soc (2008) 0.85
Protein ligand interaction database (PLID). Comput Biol Chem (2008) 0.85
Effect of the axial ligand on substrate sulfoxidation mediated by iron(IV)-oxo porphyrin cation radical oxidants. Chemistry (2011) 0.85
Cation-pi interactions of bare and coordinatively saturated metal ions: contrasting structural and energetic characteristics. J Phys Chem B (2007) 0.85
Molecular dynamics investigation on a series of HIV protease inhibitors: assessing the performance of MM-PBSA and MM-GBSA approaches. J Chem Inf Model (2012) 0.84
Explicit solvent effect on cation-pi interactions: a first principle investigation. J Phys Chem B (2009) 0.83
Molecular modeling studies of phenoxypyrimidinyl imidazoles as p38 kinase inhibitors using QSAR and docking. Eur J Med Chem (2007) 0.83
Potential choline kinase inhibitors: a molecular modeling study of bis-quinolinium compounds. J Mol Graph Model (2008) 0.83
Molecular modeling studies of pyridopurinone derivatives--potential phosphodiesterase 5 inhibitors. J Mol Graph Model (2007) 0.83
Axial ligand effect on the rate constant of aromatic hydroxylation by iron(IV)-oxo complexes mimicking cytochrome P450 enzymes. J Phys Chem B (2011) 0.82
Sequence, structure, and active site analyses of p38 MAP kinase: exploiting DFG-out conformation as a strategy to design new type II leads. J Chem Inf Model (2010) 0.82
Formation of linear polymers with pendant vinyl groups via inclusion complex mediated polymerization of divinyl monomers. J Am Chem Soc (2006) 0.82
Remarkable enhancement in the DNA-binding ability of C2-fluoro substituted pyrrolo[2,1-c][1,4]benzodiazepines and their anticancer potential. Bioorg Med Chem (2009) 0.82
Cation-aromatic database. Proteins (2007) 0.82
Aromatase inhibitors: a new paradigm in breast cancer treatment. Curr Med Chem Anticancer Agents (2004) 0.80
Generation of regiospecific carbanions under electrospray ionisation conditions and their selectivity in ion-molecule reactions with CO2. Rapid Commun Mass Spectrom (2006) 0.80
Virtual screening filters for the design of type II p38 MAP kinase inhibitors: a fragment based library generation approach. J Mol Graph Model (2012) 0.80
Hydrogen bonding in water clusters and their ionized counterparts. J Phys Chem B (2010) 0.79
Density functional theory study on the effect of substitution and ring annelation to the rim of corannulene. J Org Chem (2004) 0.79
Synthesis and theoretical studies on energetics of novel N- and O- perfluoroalkyl triazole tagged thienopyrimidines--their potential as adenosine receptor ligands. Eur J Med Chem (2010) 0.79
Ab initio investigation of benzene clusters: molecular tailoring approach. J Chem Phys (2010) 0.79
Recent advances in molecular modeling and medicinal chemistry aspects of phospho-glycoprotein. Curr Drug Metab (2006) 0.79
Estimating the stereoinductive potential of cinchona alkaloids with a prochiral probe approach. Org Lett (2008) 0.79
Oxidative properties of a nonheme Ni(II)(O2) complex: Reactivity patterns for C-H activation, aromatic hydroxylation and heteroatom oxidation. Chem Commun (Camb) (2011) 0.79
FDA approved drugs complexed to their targets: evaluating pose prediction accuracy of docking protocols. J Mol Model (2012) 0.79
From subtle to substantial: role of metal ions on pi-pi interactions. J Phys Chem B (2006) 0.78
Stereoelectronic effect of curved aromatic structures: favoring the unexpected endo conformation of benzylic-substituted sumanene. Angew Chem Int Ed Engl (2013) 0.78
Rational approaches towards lead optimization of kinase inhibitors: the issue of specificity. Curr Pharm Des (2013) 0.78
Cyclotriphosphazene ring as a platform for multiporphyrin assemblies. Chemistry (2009) 0.78
Impact of the chirality and curvature of carbon nanostructures on their interaction with aromatics and amino acids. Chemphyschem (2013) 0.78
Modeling anti-HIV compounds: the role of analogue-based approaches. Curr Comput Aided Drug Des (2012) 0.78
Steric factors override thermodynamic driving force in regioselectivity of proline hydroxylation by prolyl-4-hydroxylase enzymes. J Phys Chem A (2010) 0.78
Competitive Diels-Alder reactions: cyclopentadiene and phospholes with butadiene. J Phys Chem A (2005) 0.78
A theoretical study on interaction of cyclopentadienyl ligand with alkali and alkaline earth metals. J Phys Chem B (2010) 0.78
Characterization of calcium and magnesium binding domains of human 5-lipoxygenase. Biochem Biophys Res Commun (2004) 0.77
Virtual high throughput screening in new lead identification. Comb Chem High Throughput Screen (2011) 0.77
Design, synthesis and cytotoxic studies on the simplified oxy analog of eleutherobin. Bioorg Med Chem Lett (2004) 0.77
Efficient estimation of MMGBSA-based BEs for DNA and aromatic furan amidino derivatives. J Biomol Struct Dyn (2012) 0.77
Synthesis, DNA-binding ability and anticancer activity of benzothiazole/benzoxazole-pyrrolo[2,1-c][1,4]benzodiazepine conjugates. Bioorg Med Chem (2010) 0.77
Conjugate acene fused buckybowls: evaluating their suitability for p-type, ambipolar and n-type air stable organic semiconductors. Phys Chem Chem Phys (2013) 0.77
Propargyl/methyl furanosides as potential glycosyl donors. Chem Commun (Camb) (2011) 0.76
Metabolite profiling and biological activities of bioactive compounds produced by Chrysosporium lobatum strain BK-3 isolated from Kaziranga National Park, Assam, India. Springerplus (2013) 0.76
Analysis of HIV protease binding pockets based on 3D shape and electrostatic potential descriptors. Chem Biol Drug Des (2011) 0.76
DSTHO: database of siRNAs targeted at human oncogenes: a statistical analysis. Int J Biol Macromol (2006) 0.76
Proton binding sites and conformational analysis of H+K(+)-ATPase. Biochem Biophys Res Commun (2005) 0.76
Structural and active site analysis of plasmepsins of Plasmodium falciparum: potential anti-malarial targets. Int J Biol Macromol (2005) 0.76
The efficacy of conceptual DFT descriptors and docking scores on the QSAR models of HIV protease inhibitors. Med Chem (2012) 0.76
The nucleotide, inhibitor, and cation binding sites of P-type II ATPases. Chem Biol Drug Des (2012) 0.76
Strategies to design pyrazolyl urea derivatives for p38 kinase inhibition: a molecular modeling study. J Comput Aided Mol Des (2007) 0.75
Synthesis and Pharmacological Evaluation of (6-Substituted 4-Oxo-4H-chromene-3 yl) methyl N-substituted Aminoacetates. Indian J Pharm Sci (2008) 0.75
Structural and energetic preferences of pi, sigma, and bidentate cation binding (Li(+), Na(+), and Mg(2+)) to aromatic amines (Ph-(CH(2))(n)-NH(2), n = 2-5): a theoretical study. J Phys Chem A (2009) 0.75
Further shortening of the C-C single bond in substituted tetrahedranyl tetrahedrane systems: an energy decomposition analysis. J Phys Chem A (2008) 0.75
Structure-energy relationships in curved polycyclic aromatic hydrocarbons: study of benzocorannulenes. J Org Chem (2002) 0.75
The effect of spacer chain length on ion binding to bidentate alpha,omega-diamines: contrasting ordering for H+ and Li+ ion affinities. Chem Commun (Camb) (2005) 0.75
Silaaromaticity in polycyclic systems: a computational study. J Org Chem (2003) 0.75
A theoretical study on structural, spectroscopic and energetic properties of acetamide clusters [CH3CONH2] (n=1-15). Phys Chem Chem Phys (2011) 0.75
Theoretical studies on inclusion complexes of cyclodextrins. J Phys Chem A (2009) 0.75
A lipophilic hexaporphyrin assembly supported on a stannoxane core. J Am Chem Soc (2005) 0.75
Structural and conformational changes concomitant with the E1-E2 transition in H(+)K(+)-ATPase: a comparative protein modeling study. Biochem Biophys Res Commun (2004) 0.75
Estimating regio and stereoselectivity in [4+2] cycloadditions of vinyl-substituted cyclic dienes with maleic anhydride. J Phys Chem A (2009) 0.75
A comprehensive conformational analysis of tryptophan, its ionic and dimeric forms. J Comput Chem (2013) 0.75
Cation-alkane interaction. J Phys Chem A (2014) 0.75
Estimating the binding ability of onium ions with CO₂ and π systems: a computational investigation. Phys Chem Chem Phys (2014) 0.75
30pi aromatic meso-substituted heptaphyrin isomers: syntheses, characterization, and spectroscopic studies. J Org Chem (2002) 0.75
Differentiation of diastereomeric N-aryltetrahydropyrano/tetrahydrofuranochromenylamines under electron ionization and chemical ionization conditions. Rapid Commun Mass Spectrom (2007) 0.75
Active site acidic residues and structural analysis of modelled human aromatase: a potential drug target for breast cancer. J Comput Aided Mol Des (2006) 0.75
Differentiation of diastereomeric conduramine derivatives under electron ionization and chemical ionization mass spectral conditions. Rapid Commun Mass Spectrom (2007) 0.75
Evaluating the efficacy of amino acids as CO2 capturing agents: a first principles investigation. Environ Sci Technol (2011) 0.75
Gold(I)-catalyzed unprecedented rearrangement reaction between 2-aminobenzaldehydes with propargyl amines: an expedient route to 3-aminoquinolines. Chemistry (2012) 0.75
A computational study on pi and sigma modes of metal ion binding to heteroaromatics (CH)(5-m)X(m) and (CH)(6-m)X(m) (X = N and P): contrasting preferences between nitrogen- and phosphorous-substituted rings. J Phys Chem A (2006) 0.75
Effect of solvation on ion binding to imidazole and methylimidazole. J Phys Chem A (2011) 0.75