Acylthiocarbamates as non-nucleoside HIV-1 reverse transcriptase inhibitors: docking studies and ligand-based CoMFA and CoMSIA analyses.

PubWeight™: 0.78‹?›

🔗 View Article (PMID 19153780)

Published in J Mol Model on January 20, 2009

Authors

Elena Cichero1, Sara Cesarini, Andrea Spallarossa, Luisa Mosti, Paola Fossa

Author Affiliations

1: Dipartimento di Scienze Farmaceutiche, Università degli Studi di Genova, Viale Benedetto XV n.3, 16132 Genoa, Italy.

Articles cited by this

The prevalence of antiretroviral drug resistance in the United States. AIDS (2004) 3.90

Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. J Med Chem (1994) 3.60

Transmission fitness of drug-resistant human immunodeficiency virus and the prevalence of resistance in the antiretroviral-treated population. J Infect Dis (2003) 2.54

New approaches toward anti-HIV chemotherapy. J Med Chem (2005) 1.56

Highly active antiretroviral therapy: current state of the art, new agents and their pharmacological interactions useful for improving therapeutic outcome. Curr Pharm Des (2005) 1.43

Non-nucleoside reverse transcriptase inhibitors (NNRTIs): past, present, and future. Chem Biodivers (2004) 1.37

The role of non-nucleoside reverse transcriptase inhibitors (NNRTIs) in the therapy of HIV-1 infection. Antiviral Res (1998) 1.37

New non-nucleoside reverse transcriptase inhibitors (NNRTIs) in development for the treatment of HIV infections. Curr Opin Pharmacol (2004) 1.21

Recent advances in comparative molecular field analysis (CoMFA). Prog Clin Biol Res (1989) 1.17

The HIV-1 reverse transcription (RT) process as target for RT inhibitors. Med Res Rev (2000) 1.05

Non-nucleoside HIV-1 reverse transcriptase (RT) inhibitors: past, present, and future perspectives. Curr Pharm Des (2002) 1.02

Phenylethylthiazolylthiourea (PETT) non-nucleoside inhibitors of HIV-1 and HIV-2 reverse transcriptases. Structural and biochemical analyses. J Biol Chem (2000) 0.99

Non-nucleoside reverse transcriptase inhibitors: the NNRTI boom. Antivir Chem Chemother (1999) 0.93

Current status of the non-nucleoside reverse transcriptase inhibitors of human immunodeficiency virus type 1. Curr Top Med Chem (2004) 0.92

Emerging anti-HIV drugs. Expert Opin Emerg Drugs (2005) 0.92

Design, synthesis, SAR, and molecular modeling studies of acylthiocarbamates: a novel series of potent non-nucleoside HIV-1 reverse transcriptase inhibitors structurally related to phenethylthiazolylthiourea derivatives. J Med Chem (2003) 0.86

Structure-based design, parallel synthesis, structure-activity relationship, and molecular modeling studies of thiocarbamates, new potent non-nucleoside HIV-1 reverse transcriptase inhibitor isosteres of phenethylthiazolylthiourea derivatives. J Med Chem (2005) 0.83

Crystal structures of HIV-1 reverse transcriptase complexes with thiocarbamate non-nucleoside inhibitors. Biochem Biophys Res Commun (2007) 0.78

New developments in anti-HIV chemotherapy. Farmaco (2001) 0.77

Novel modifications in the series of O-(2-phthalimidoethyl)-N-substituted thiocarbamates and their ring-opened congeners as non-nucleoside HIV-1 reverse transcriptase inhibitors. Eur J Med Chem (2008) 0.76

Parallel synthesis, molecular modelling and further structure-activity relationship studies of new acylthiocarbamates as potent non-nucleoside HIV-1 reverse transcriptase inhibitors. Eur J Med Chem (2008) 0.75

Articles by these authors

The three-dimensional structure of the human NK cell receptor NKp44, a triggering partner in natural cytotoxicity. Structure (2003) 1.82

Anthrax toxin: a tripartite lethal combination. FEBS Lett (2002) 1.54

The bovine basic pancreatic trypsin inhibitor (Kunitz inhibitor): a milestone protein. Curr Protein Pept Sci (2003) 1.13

Pyrazolo[3,4-d]pyrimidines as potent antiproliferative and proapoptotic agents toward A431 and 8701-BC cells in culture via inhibition of c-Src phosphorylation. J Med Chem (2006) 1.05

Synthesis and 3D QSAR of new pyrazolo[3,4-b]pyridines: potent and selective inhibitors of A1 adenosine receptors. J Med Chem (2005) 0.95

Pyrazolo[3,4-d]pyrimidines endowed with antiproliferative activity on ductal infiltrating carcinoma cells. J Med Chem (2004) 0.92

Synthesis, antimicrobial activity and molecular modeling studies of halogenated 4-[1H-imidazol-1-yl(phenyl)methyl]-1,5-diphenyl-1H-pyrazoles. Bioorg Med Chem (2004) 0.91

Docking-based 3D-QSAR analyses of pyrazole derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors. J Mol Model (2011) 0.88

Identification of a novel pyrazolo[3,4-d]pyrimidine able to inhibit cell proliferation of a human osteogenic sarcoma in vitro and in a xenograft model in mice. J Med Chem (2007) 0.87

Synthesis, biological evaluation and docking studies of 4-amino substituted 1H-pyrazolo[3,4-d]pyrimidines. Eur J Med Chem (2008) 0.86

Design, synthesis, SAR, and molecular modeling studies of acylthiocarbamates: a novel series of potent non-nucleoside HIV-1 reverse transcriptase inhibitors structurally related to phenethylthiazolylthiourea derivatives. J Med Chem (2003) 0.86

Clinical features and molecular modelling of novel MPZ mutations in demyelinating and axonal neuropathies. Eur J Hum Genet (2009) 0.86

Synthesis of N-substituted-N-acylthioureas of 4-substituted piperazines endowed with local anaesthetic, antihyperlipidemic, antiproliferative activities and antiarrythmic, analgesic, antiaggregating actions. Farmaco (2003) 0.86

CoMFA and CoMSIA analyses on 4-oxo-1,4-dihydroquinoline and 4-oxo-1,4-dihydro-1,5-, -1,6- and -1,8-naphthyridine derivatives as selective CB2 receptor agonists. J Mol Model (2009) 0.85

A virtual screening hit reveals new possibilities for developing group III metabotropic glutamate receptor agonists. J Med Chem (2010) 0.85

Antiproliferative activity of new 1-aryl-4-amino-1H-pyrazolo[3,4-d]pyrimidine derivatives toward the human epidermoid carcinoma A431 cell line. Eur J Med Chem (2004) 0.84

Structure of the human NK cell triggering receptor NKp46 ectodomain. Biochem Biophys Res Commun (2003) 0.83

New selective phosphodiesterase 4D inhibitors differently acting on long, short, and supershort isoforms. J Med Chem (2009) 0.83

Synthesis, biological evaluation, and docking studies of tetrahydrofuran- cyclopentanone- and cyclopentanol-based ligands acting at adrenergic α₁- and serotonine 5-HT1A receptors. J Med Chem (2011) 0.83

HSPB1 and HSPB8 in inherited neuropathies: study of an Italian cohort of dHMN and CMT2 patients. J Peripher Nerv Syst (2011) 0.83

Structure-based design, parallel synthesis, structure-activity relationship, and molecular modeling studies of thiocarbamates, new potent non-nucleoside HIV-1 reverse transcriptase inhibitor isosteres of phenethylthiazolylthiourea derivatives. J Med Chem (2005) 0.83

Thiocarbamates as non-nucleoside HIV-1 reverse transcriptase inhibitors: docking-based CoMFA and CoMSIA analyses. Eur J Med Chem (2008) 0.82

Computational studies of the binding mode and 3D-QSAR analyses of symmetric formimidoester disulfides: a new class of non-nucleoside HIV-1 reverse transcriptase inhibitor. J Mol Model (2008) 0.81

Homology modeling, docking studies and molecular dynamic simulations using graphical processing unit architecture to probe the type-11 phosphodiesterase catalytic site: a computational approach for the rational design of selective inhibitors. Chem Biol Drug Des (2013) 0.81

Further insights into the pharmacology of the human trace amine-associated receptors: discovery of novel ligands for TAAR1 by a virtual screening approach. Chem Biol Drug Des (2014) 0.80

Substituted pyrazolo[3,4-b]pyridines as potent A1 adenosine antagonists: synthesis, biological evaluation, and development of an A1 bovine receptor model. ChemMedChem (2008) 0.80

Modelling the interaction of steroid receptors with endocrine disrupting chemicals. BMC Bioinformatics (2005) 0.79

3,4,5-Trisubstituted-1,2,4-4H-triazoles as WT and Y188L mutant HIV-1 non-nucleoside reverse transcriptase inhibitors: docking-based CoMFA and CoMSIA analyses. J Mol Model (2010) 0.79

Discovery of a new series of 5-HT1A receptor agonists. Bioorg Med Chem Lett (2010) 0.79

Insights into the structure and pharmacology of the human trace amine-associated receptor 1 (hTAAR1): homology modelling and docking studies. Chem Biol Drug Des (2013) 0.79

Novel angular furo and thieno-quinolinones: synthesis and preliminary photobiological studies. Bioorg Med Chem (2002) 0.78

Synthesis, molecular modeling studies, and pharmacological activity of selective A(1) receptor antagonists. J Med Chem (2002) 0.78

Crystal structures of HIV-1 reverse transcriptase complexes with thiocarbamate non-nucleoside inhibitors. Biochem Biophys Res Commun (2007) 0.78

Synthesis and in vitro antiplatelet activity of new 4-(1-piperazinyl)coumarin derivatives. Human platelet phosphodiesterase 3 inhibitory properties of the two most effective compounds described and molecular modeling study on their interactions with phosphodiesterase 3A catalytic site. J Med Chem (2007) 0.78

Rational design, synthesis and biological evaluation of new 1,5-diarylpyrazole derivatives as CB1 receptor antagonists, structurally related to rimonabant. Eur J Med Chem (2008) 0.78

4-substituted 1,5-diarylpyrazole, analogues of celecoxib: synthesis and preliminary evaluation of biological properties. Farmaco (2003) 0.78

Homology modeling in tandem with 3D-QSAR analyses: a computational approach to depict the agonist binding site of the human CB2 receptor. Eur J Med Chem (2011) 0.78

6-amino-4-oxo-1,3-diphenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl derivatives as a new class of potent inhibitors of Interleukin-8-induced neutrophil chemotaxis. Bioorg Med Chem (2009) 0.78

Synthesis of 4-thiophen-2'-yl-1,4-dihydropyridines as potentiators of the CFTR chloride channel. Bioorg Med Chem (2009) 0.77

N-acylated and N,N'-diacylated imidazolidine-2-thione derivatives and N,N'-diacylated tetrahydropyrimidine-2(1H)-thione analogues: synthesis and antiproliferative activity. Eur J Med Chem (2008) 0.77

alpha(1)-Adrenoceptor antagonists. Rational design, synthesis and biological evaluation of new trazodone-like compounds. Bioorg Med Chem Lett (2002) 0.77

CoMFA and CoMSIA analyses on 1,2,3,4-tetrahydropyrrolo[3,4-b]indole and benzimidazole derivatives as selective CB2 receptor agonists. J Mol Model (2010) 0.77

Synthesis of 1-(2-chloro-2-phenylethyl)-6-methylthio-1H-pyrazolo[3,4-d]pyrimidines 4-amino substituted and their biological evaluation. Eur J Med Chem (2004) 0.77

Docking-based CoMFA and CoMSIA analyses of tetrahydro-β-carboline derivatives as type-5 phosphodiesterase inhibitors. J Enzyme Inhib Med Chem (2011) 0.77

Synthesis, biological evaluation, and molecular modeling of new 3-(cyclopentyloxy)-4-methoxybenzaldehyde O-(2-(2,6-dimethylmorpholino)-2-oxoethyl) Oxime (GEBR-7b) related phosphodiesterase 4D (PDE4D) inhibitors. J Med Chem (2014) 0.77

New pyrazolo[3,4-b]pyridones as selective A(1) adenosine receptor antagonists: synthesis, biological evaluation and molecular modelling studies. Org Biomol Chem (2005) 0.76

Novel modifications in the series of O-(2-phthalimidoethyl)-N-substituted thiocarbamates and their ring-opened congeners as non-nucleoside HIV-1 reverse transcriptase inhibitors. Eur J Med Chem (2008) 0.76

Thiocarbamates as non-nucleoside HIV-1 reverse transcriptase inhibitors. Part 1: Parallel synthesis, molecular modelling and structure-activity relationship studies on O-[2-(hetero)arylethyl]-N-phenylthiocarbamates. Bioorg Med Chem (2007) 0.76

Affinity prediction on A1 adenosine receptor agonists: the chemometric approach. Bioorg Med Chem (2005) 0.76

Matrine modulates HSC70 levels and rescues ΔF508-CFTR. J Cell Physiol (2012) 0.76

T137A variant is a pathogenetic SOD1 mutation associated with a slowly progressive ALS phenotype. Amyotroph Lateral Scler (2012) 0.76

Exploring the binding features of rimonabant analogues and acyclic CB1 antagonists: docking studies and QSAR analysis. J Mol Model (2008) 0.75

Insights into structure-activity relationships from lipophilicity profiles of pyridin-2(1H)-one analogs of the cardiotonic agent milrinone. Eur J Pharm Sci (2005) 0.75

Parallel synthesis, molecular modelling and further structure-activity relationship studies of new acylthiocarbamates as potent non-nucleoside HIV-1 reverse transcriptase inhibitors. Eur J Med Chem (2008) 0.75

1,3-Dioxolane-based ligands incorporating a lactam or imide moiety: structure-affinity/activity relationship at alpha1-adrenoceptor subtypes and at 5-HT1A receptors. Eur J Med Chem (2010) 0.75

Expression and crystallographic characterization of the extracellular domain of human natural killer cell triggering receptor NKp46. Acta Crystallogr D Biol Crystallogr (2003) 0.75

Parallel one-pot synthesis and structure-activity relationship study of symmetric formimidoester disulfides as a novel class of potent non-nucleoside HIV-1 reverse transcriptase inhibitors. Bioorg Med Chem (2008) 0.75

A novel potent non-nucleoside reverse transcriptase inhibitor acylthiocarbamate derivative with extensive intramolecular pi-pi interactions. Acta Crystallogr C (2006) 0.75

Synthesis of new 5,6-dihydrobenzo[h]quinazoline 2,4-diamino substituted and antiplatelet/antiphlogistic activities evaluation. Bioorg Med Chem Lett (2011) 0.75

Synthesis, biological evaluation and molecular modelling studies on benzothiadiazine derivatives as PDE4 selective inhibitors. Bioorg Med Chem (2005) 0.75

Structure-Activity Relationship within a new series at σ₁ and σ₂R ligands: identification of a novel σ₂R agonist (BS148) with selective toxicity against metastatic melanoma. ChemMedChem (2017) 0.75

In silico rationalization of the structural and physicochemical requirements for photobiological activity in angelicine derivatives and their heteroanalogues. J Comput Aided Mol Des (2003) 0.75

Exploring the molecular basis of selectivity in A1 adenosine receptors agonists: a case study. J Comput Aided Mol Des (2003) 0.75

Fast course ALS presenting with vocal cord paralysis: clinical features, bioinformatic and modelling analysis of the novel SOD1 Gly147Ser mutation. Amyotroph Lateral Scler (2011) 0.75

Synthesis and pharmacological characterization of functionalized 2-pyridones structurally related to the cardiotonic agent milrinone. Bioorg Med Chem (2003) 0.75

Synthesis, in vitro antiplatelet activity and molecular modelling studies of 10-substituted 2-(1-piperazinyl)pyrimido[1,2-a]benzimidazol-4(10H)-ones. Eur J Med Chem (2013) 0.75

Thiocarbamates as non-nucleoside HIV-1 reverse transcriptase inhibitors. Part 2: Parallel synthesis, molecular modelling and structure-activity relationship studies on analogues of O-(2-phenylethyl)-N-phenylthiocarbamate. Bioorg Med Chem (2007) 0.75