Published in Nanoscale on January 20, 2014
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Bonding trends of thiosemicarbazones in mononuclear and dinuclear copper(I) complexes: syntheses, structures, and theoretical aspects. Inorg Chem (2006) 0.98
Solid-state characterization of rifampicin samples and its biopharmaceutic relevance. Eur J Pharm Sci (2004) 0.98
Conformational polymorphism in sulfonylurea drugs: electronic structure analysis. J Phys Chem B (2010) 0.97
A study of BF3-promoted ortho lithiation of anilines and DFT calculations on the role of fluorine-lithium interactions. Angew Chem Int Ed Engl (2008) 0.90
Structure-based approaches in the design of GSK-3 selective inhibitors. Curr Protein Pept Sci (2007) 0.87
Modelling and informatics in the analysis of P. falciparum DHFR enzyme inhibitors. Curr Med Chem (2008) 0.85
Carbene generation by cytochromes and electronic structure of heme-iron-porphyrin-carbene complex: a quantum chemical study. Inorg Chem (2013) 0.85
3D-QSAR and molecular docking studies on pyrazolopyrimidine derivatives as glycogen synthase kinase-3beta inhibitors. J Mol Graph Model (2006) 0.84
Computer-aided molecular design of 1H-imidazole-2,4-diamine derivatives as potential inhibitors of Plasmodium falciparum DHFR enzyme. J Mol Model (2010) 0.84
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Minimum requirements of hydrophobic and hydrophilic features in cationic peptide antibiotics (CPAs): pharmacophore generation and validation with cationic steroid antibiotics (CSAs). J Mol Model (2008) 0.81
A common feature-based 3D-pharmacophore model generation and virtual screening: identification of potential PfDHFR inhibitors. J Enzyme Inhib Med Chem (2010) 0.81
Inclusion complexes of noscapine in beta-cyclodextrin offer better solubility and improved pharmacokinetics. Cancer Chemother Pharmacol (2009) 0.80
Shape- and chemical feature-based 3D-pharmacophore model generation and virtual screening: identification of potential leads for P. falciparum DHFR enzyme inhibition. Chem Biol Drug Des (2009) 0.80
5-Fluorouracil mediated anti-cancer activity in colon cancer cells is through the induction of Adenomatous Polyposis Coli: Implication of the long-patch base excision repair pathway. DNA Repair (Amst) (2014) 0.79
Investigation of potential glycogen synthase kinase 3 inhibitors using pharmacophore mapping and virtual screening. Chem Biol Drug Des (2006) 0.79
Site-selective electrophilic cyclization and subsequent ring-opening: a synthetic route to pyrrolo[1,2-a]quinolines and indolizines. J Org Chem (2012) 0.79
Important pharmacophoric features of pan PPAR agonists: common chemical feature analysis and virtual screening. Eur J Med Chem (2009) 0.79
3D-QSAR and molecular docking study on bisarylmaleimide series as glycogen synthase kinase 3, cyclin dependent kinase 2 and cyclin dependent kinase 4 inhibitors: an insight into the criteria for selectivity. Eur J Med Chem (2007) 0.79
Origin of 1,3-induction in the addition of alkyl lithium to imines bearing an N-stereogenic center. Chem Commun (Camb) (2003) 0.78
Additivity of molecular fields: CoMFA study on dual activators of PPARalpha and PPARgamma. J Med Chem (2005) 0.78
Divalent N(I) character in 2-(thiazol-2-yl)guanidine: an electronic structure analysis. J Phys Chem A (2012) 0.78
2-Aminopyrimidine based 4-aminoquinoline anti-plasmodial agents. Synthesis, biological activity, structure-activity relationship and mode of action studies. Eur J Med Chem (2012) 0.78
3D-QSAR studies of substituted 1-(3, 3-diphenylpropyl)-piperidinyl amides and ureas as CCR5 receptor antagonists. J Mol Model (2007) 0.78
Electronic structure and reactivity of guanylthiourea: a quantum chemical study. J Comput Chem (2010) 0.78
New PPARgamma ligands based on 2-hydroxy-1,4-naphthoquinone: computer-aided design, synthesis, and receptor-binding studies. Bioorg Med Chem Lett (2008) 0.77
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Novel (+)N(<--L)2 species with two lone pairs on nitrogen: systems isoelectronic to carbodicarbenes. Chem Commun (Camb) (2009) 0.77
Structural elaboration of a natural product: identification of 3,3'-diindolylmethane aminophosphonate and urea derivatives as potent anticancer agents. ChemMedChem (2013) 0.77
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New PPARgamma ligands based on barbituric acid: virtual screening, synthesis and receptor binding studies. Bioorg Med Chem Lett (2008) 0.77
In(III) triflate-mediated solvent-free synthesis and activation of thioglycosides by ball milling and structural analysis of long chain alkyl thioglycosides by TEM and quantum chemical methods. J Org Chem (2014) 0.77
Identification of potential glycogen kinase-3 inhibitors by structure based virtual screening. Biophys Chem (2007) 0.77
New leads for selective GSK-3 inhibition: pharmacophore mapping and virtual screening studies. J Comput Aided Mol Des (2006) 0.77
A new chiral shift reagent for the determination of enantiomeric excess and absolute configuration in cyanohydrins. Chem Commun (Camb) (2009) 0.77
Mechanism-based inactivation of cytochromes by furan epoxide: unraveling the molecular mechanism. Inorg Chem (2013) 0.77
C-H bond functionalization under metalation-deprotonation process: regioselective direct arylation of 3-aminoimidazo[1,2-a]pyrazine. J Org Chem (2012) 0.77
'Sum of activities' as dependent parameter: a new CoMFA-based approach for the design of pan PPAR agonists. Eur J Med Chem (2008) 0.77
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Origins of the specificity of inhibitor P218 toward wild-type and mutant PfDHFR: a molecular dynamics analysis. J Biomol Struct Dyn (2014) 0.76
CoMFA analysis of dual/multiple PPAR activators. Eur J Med Chem (2008) 0.76
Comparative molecular similarity indices analysis (CoMSIA) studies of 1,2-naphthoquinone derivatives as PTP1B inhibitors. Bioorg Med Chem (2005) 0.76
Design of glycogen synthase kinase-3 inhibitors: an overview on recent advancements. Curr Pharm Des (2013) 0.76
3D-QSAR analysis of cycloguanil derivatives as inhibitors of A16V + S108T mutant Plasmodium falciparum dihydrofolate reductase enzyme. J Mol Graph Model (2009) 0.76
Enhanced noscapine delivery using estrogen-receptor-targeted nanoparticles for breast cancer therapy. Anticancer Drugs (2014) 0.76
Structure based de novo design of novel glycogen synthase kinase 3 inhibitors. Bioorg Med Chem (2007) 0.75
Comparative 3D QSAR study on β(1)-, β(2)-, and β(3)-adrenoceptor agonists. Med Chem Res (2009) 0.75
Pharmacophoric features of drugs with guanylurea moiety: an electronic structure analysis. J Mol Model (2013) 0.75
Formation/fate of reactive metabolites from general anesthetics and a comparison of toxic and non-toxic analogues: a DFT study. Drug Metab Lett (2012) 0.75
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CuBr catalyzed aerobic oxidative coupling of 2-aminopyridines with cinnamaldehydes: direct access to 3-formyl-2-phenyl-imidazo[1,2-a]pyridines. Org Biomol Chem (2015) 0.75
Synthesis of 2-phenylnaphthalenes from styryl-2-methoxybenzenes. Chem Commun (Camb) (2014) 0.75
An experimental and computational study of stereoselectivity and reactivity in Lewis acid promoted lithiation-substitution of tertiary amines. J Am Chem Soc (2007) 0.75
Cu-catalyzed arylation of the amino group in the indazole ring: regioselective synthesis of pyrazolo-carbazoles. Org Biomol Chem (2015) 0.75
A simple, mild, and regioselective method for the benzylation of carbohydrate derivatives promoted by silver carbonate. Carbohydr Res (2010) 0.75
Selectivity criterion for pyrazolo[3,4-b]pyrid[az]ine derivatives as GSK-3 inhibitors: CoMFA and molecular docking studies. Eur J Med Chem (2007) 0.75
Design of benzene-1,2-diamines as selective inducible nitric oxide synthase inhibitors: a combined de novo design and docking analysis. J Mol Model (2008) 0.75
Possibility of the existence of donor-acceptor interactions in bis(azole)amines: an electronic structure analysis. J Org Chem (2014) 0.75
A new colorimetric chemodosimeter for Hg2+ based on charge-transfer compound of N-methylpyrrole with TCNQ. Talanta (2010) 0.75
S-oxidation of thiazolidinedione with hydrogen peroxide, peroxynitrous acid, and C4a-hydroperoxyflavin: a theoretical study. J Phys Chem A (2011) 0.75
Cobalt(II) catalyzed C(sp)-H bond functionalization of alkynes with phenyl hydrazines: facile access to diaryl 1,2-diketones. Org Biomol Chem (2015) 0.75
Investigation of anion-π interactions involving thiophene walls incorporated calix[4]pyrroles. J Org Chem (2015) 0.75
Studies on some glitazones having pyridine as the linker unit. Bioorg Med Chem (2004) 0.75
Synthesis, in vitro and in silico evaluation of l-tyrosine containing PPARalpha/gamma dual agonists. Bioorg Med Chem (2006) 0.75
Density functional study on the cytochrome-mediated S-oxidation: identification of crucial reactive intermediate on the metabolic path of thiazolidinediones. J Phys Chem A (2012) 0.75
CYP isoform specificity toward drug metabolism: analysis using common feature hypothesis. J Mol Model (2011) 0.75
Entrapment and kinetic resolution of stabilized axial and equatorial conformers of spiro-β-lactams. J Org Chem (2011) 0.75
3D-QSAR and molecular docking studies on 3-anilino-4-arylmaleimide derivatives as glycogen synthase kinase-3β inhibitors. Chem Biol Drug Des (2012) 0.75
Chiral solvating agents for cyanohydrins and carboxylic acids. J Org Chem (2010) 0.75
Importance of cytochromes in cyclization reactions: quantum chemical study on a model reaction of proguanil to cycloguanil. J Comput Chem (2014) 0.75
On the stability of zwitterions of pyridine sulfonylureas: the effect of isosterism, acidity, and microsolvation. J Phys Chem A (2013) 0.75
3D-QSAR CoMFA study on oxindole derivatives as cyclin dependent kinase 1 (CDK1) and cyclin dependent kinase 2 (CDK2) inhibitors. Med Chem (2007) 0.75
3D-QSAR studies of pyruvate dehydrogenase kinase inhibitors based on a divide and conquer strategy. Bioorg Med Chem (2004) 0.75
Self-association behavior of a novel nonproteinogenic β-strand-mimic in an organic solvent. J Phys Chem B (2014) 0.75
Existence of dynamic tautomerism and divalent N(I) character in N-(pyridin-2-yl)thiazol-2-amine. J Comput Chem (2013) 0.75