New role for crinamine as a potent, safe and selective inhibitor of human monoamine oxidase B: In vitro and in silico pharmacology and modeling.

[1]  J. van Staden,et al.  Synthesis of potent neuroprotective butenolides based on plant smoke derived 3,4,5-Trimethylfuran-2(5H)-one and 3-methyl-2H-furo[2,3-c]pyrone-2-one. , 2019, Phytochemistry.

[2]  Shamim Ahmed,et al.  Isolation and in silico prediction of potential drug-like compounds from Anethum sowa L. root extracts targeted towards cancer therapy , 2019, Comput. Biol. Chem..

[3]  Sonali S. Bharate,et al.  Why Are the Majority of Active Compounds in the CNS Domain Natural Products? A Critical Analysis. , 2018, Journal of medicinal chemistry.

[4]  Andreas Eckert,et al.  ProTox-II: a webserver for the prediction of toxicity of chemicals , 2018, Nucleic Acids Res..

[5]  Yusuf Serhat Is,et al.  Proposing Novel MAO-B Hit Inhibitors Using Multidimensional Molecular Modeling Approaches and Application of Binary QSAR Models for Prediction of Their Therapeutic Activity, Pharmacokinetic and Toxicity Properties. , 2018, ACS chemical neuroscience.

[6]  J. van Staden,et al.  Metabolite profiling and isolation of biologically active compounds from Scadoxus puniceus, a highly traded South African medicinal plant , 2018, Phytotherapy research : PTR.

[7]  Jiang Li,et al.  Role of Plant Derived Alkaloids and Their Mechanism in Neurodegenerative Disorders , 2018, International journal of biological sciences.

[8]  L. Zhuo,et al.  A novel selective MAO‐B inhibitor with neuroprotective and anti‐Parkinsonian properties , 2018, European journal of pharmacology.

[9]  Ruifeng Liu,et al.  vNN Web Server for ADMET Predictions , 2017, Front. Pharmacol..

[10]  David Lagorce,et al.  FAF‐Drugs4: free ADME‐tox filtering computations for chemical biology and early stages drug discovery , 2017, Bioinform..

[11]  Didier Devaurs,et al.  DINC 2.0: A New Protein-Peptide Docking Webserver Using an Incremental Approach. , 2017, Cancer research.

[12]  J. van Staden,et al.  Phytochemical Characterization, Antibacterial, Acetylcholinesterase Inhibitory and Cytotoxic Properties of Cryptostephanus vansonii, an Endemic Amaryllid , 2017, Phytotherapy research : PTR.

[13]  Olivier Michielin,et al.  SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules , 2017, Scientific Reports.

[14]  N. Tzvetkov,et al.  Crystal structures, binding interactions, and ADME evaluation of brain penetrant N-substituted indazole-5-carboxamides as subnanomolar, selective monoamine oxidase B and dual MAO-A/B inhibitors. , 2017, European journal of medicinal chemistry.

[15]  J. Rabey,et al.  Inhibitors of MAO-A and MAO-B in Psychiatry and Neurology , 2016, Front. Pharmacol..

[16]  Paul D Leeson,et al.  Molecular inflation, attrition and the rule of five. , 2016, Advanced drug delivery reviews.

[17]  Yvonne Will,et al.  Toxicology Strategies for Drug Discovery: Present and Future. , 2016, Chemical research in toxicology.

[18]  Martin Pouliot,et al.  Pan Assay Interference Compounds (PAINS) and Other Promiscuous Compounds in Antifungal Research. , 2016, Journal of medicinal chemistry.

[19]  Cheng Luo,et al.  In silico ADME/T modelling for rational drug design , 2015, Quarterly Reviews of Biophysics.

[20]  R. M. Owen,et al.  An analysis of the attrition of drug candidates from four major pharmaceutical companies , 2015, Nature Reviews Drug Discovery.

[21]  Michael Schroeder,et al.  PLIP: fully automated protein–ligand interaction profiler , 2015, Nucleic Acids Res..

[22]  Douglas E. V. Pires,et al.  pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures , 2015, Journal of medicinal chemistry.

[23]  Fabrizio Giordanetto,et al.  Oral druggable space beyond the rule of 5: insights from drugs and clinical candidates. , 2014, Chemistry & biology.

[24]  Alan A. Wilson,et al.  Greater Monoamine Oxidase A Binding in Alcohol Dependence , 2014, Biological Psychiatry.

[25]  Jie Shen,et al.  admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties , 2012, J. Chem. Inf. Model..

[26]  X. Ou,et al.  Monoamine oxidases in major depressive disorder and alcoholism. , 2012, Drug discoveries & therapeutics.

[27]  W. Webster,et al.  Antidepressants cause bradycardia and heart block in GD 13 rat embryos in vitro. , 2012, Birth defects research. Part B, Developmental and reproductive toxicology.

[28]  A. Mattevi,et al.  The ‘gating’ residues Ile199 and Tyr326 in human monoamine oxidase B function in substrate and inhibitor recognition , 2011, The FEBS journal.

[29]  Lisa E. Aston Philander,et al.  An ethnobotany of Western Cape Rasta bush medicine. , 2011 .

[30]  Chris Morley,et al.  Open Babel: An open chemical toolbox , 2011, J. Cheminformatics.

[31]  A. Mattevi,et al.  Interactions of monoamine oxidases with the antiepileptic drug zonisamide: specificity of inhibition and structure of the human monoamine oxidase B complex. , 2011, Journal of medicinal chemistry.

[32]  Supa Hannongbua,et al.  In-silico ADME models: a general assessment of their utility in drug discovery applications. , 2011, Current topics in medicinal chemistry.

[33]  Romualdo Benigni,et al.  Mechanisms of chemical carcinogenicity and mutagenicity: a review with implications for predictive toxicology. , 2011, Chemical reviews.

[34]  E. Vizi,et al.  Classification of Drugs Based on Properties of Sodium Channel Inhibition: A Comparative Automated Patch-Clamp Study , 2010, PloS one.

[35]  Olivier Sperandio,et al.  In Silico ADME/Tox Predictions , 2010 .

[36]  J. Baell.  Observations on screening-based research and some concerning trends in the literature. , 2010, Future medicinal chemistry.

[37]  A. Mattevi,et al.  Potentiation of Ligand Binding through Cooperative Effects in Monoamine Oxidase B* , 2010, The Journal of Biological Chemistry.

[38]  Julian Blagg,et al.  Structural Alerts for Toxicity , 2010, Medicinal Chemistry for Practitioners.

[39]  S. Carradori,et al.  Focusing on new monoamine oxidase inhibitors , 2010, Expert opinion on therapeutic patents.

[40]  H. Meltzer,et al.  A Novel Role for Glyceraldehyde-3-Phosphate Dehydrogenase and Monoamine Oxidase B Cascade in Ethanol-Induced Cellular Damage , 2010, Biological Psychiatry.

[41]  Han van de Waterbeemd.  Improving Compound Quality through in vitro and in silico Physicochemical Profiling , 2009 .

[42]  Arthur J. Olson,et al.  AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading , 2009, J. Comput. Chem..

[43]  J. van Staden,et al.  In vitro pharmacological effects of manufactured herbal concoctions used in KwaZulu-Natal South Africa. , 2009, Journal of ethnopharmacology.

[44]  Thomas Sander,et al.  OSIRIS, an Entirely in-House Developed Drug Discovery Informatics System , 2009, J. Chem. Inf. Model..

[45]  J. Hughes,et al.  Physiochemical drug properties associated with in vivo toxicological outcomes. , 2008, Bioorganic & medicinal chemistry letters.

[46]  G. Patlewicz,et al.  An evaluation of the implementation of the Cramer classification scheme in the Toxtree software , 2008, SAR and QSAR in environmental research.

[47]  M. Gleeson.  Generation of a set of simple, interpretable ADMET rules of thumb. , 2008, Journal of medicinal chemistry.

[48]  Jack J. Chen,et al.  Monoamine Oxidase‐B Inhibition in the Treatment of Parkinson's Disease , 2007, Pharmacotherapy.

[49]  Angelo Carotti,et al.  Structures of human monoamine oxidase B complexes with selective noncovalent inhibitors: safinamide and coumarin analogs. , 2007, Journal of medicinal chemistry.

[50]  K. Yelekçi,et al.  Docking of novel reversible monoamine oxidase-B inhibitors: efficient prediction of ligand binding sites and estimation of inhibitors thermodynamic properties , 2007, Journal of Neural Transmission.

[51]  A. Mattevi,et al.  Functional role of the "aromatic cage" in human monoamine oxidase B: structures and catalytic properties of Tyr435 mutant proteins. , 2006, Biochemistry.

[52]  M. Youdim,et al.  Monoamine oxidase: isoforms and inhibitors in Parkinson's disease and depressive illness , 2006, British journal of pharmacology.

[53]  Andrea Mattevi,et al.  Three-dimensional structure of human monoamine oxidase A (MAO A): relation to the structures of rat MAO A and human MAO B. , 2005, Proceedings of the National Academy of Sciences of the United States of America.

[54]  Daniel C. Liebler,et al.  Elucidating mechanisms of drug-induced toxicity , 2005, Nature Reviews Drug Discovery.

[55]  A. Mattevi,et al.  Demonstration of Isoleucine 199 as a Structural Determinant for the Selective Inhibition of Human Monoamine Oxidase B by Specific Reversible Inhibitors* , 2005, Journal of Biological Chemistry.

[56]  Y. Martin,et al.  A bioavailability score. , 2005, Journal of medicinal chemistry.

[57]  A. W. Schüttelkopf,et al.  PRODRG: a tool for high-throughput crystallography of protein-ligand complexes. , 2004, Acta crystallographica. Section D, Biological crystallography.

[58]  John S. Delaney,et al.  ESOL: Estimating Aqueous Solubility Directly from Molecular Structure , 2004, J. Chem. Inf. Model..

[59]  Andrea Mattevi,et al.  Crystal structures of monoamine oxidase B in complex with four inhibitors of the N-propargylaminoindan class. , 2004, Journal of medicinal chemistry.

[60]  R. Kroes.  Structure-Based Thresholds of Toxicological Concern (TTC): Guidance for Application to Substances Present at Low Levels in the Diet , 2004, Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association.

[61]  Alan R Boobis,et al.  Comparative studies on the cytochrome p450-associated metabolism and interaction potential of selegiline between human liver-derived in vitro systems. , 2003, Drug metabolism and disposition: the biological fate of chemicals.

[62]  Stephen R. Johnson,et al.  Molecular properties that influence the oral bioavailability of drug candidates. , 2002, Journal of medicinal chemistry.

[63]  J. Wouters,et al.  Analysis of Conserved Active Site Residues in Monoamine Oxidase A and B and Their Three-dimensional Molecular Modeling* , 2002, The Journal of Biological Chemistry.

[64]  E. Zeiger,et al.  The Ames Salmonella/microsome mutagenicity assay. , 2000, Mutation research.

[65]  J J Baldwin,et al.  Prediction of drug absorption using multivariate statistics. , 2000, Journal of medicinal chemistry.

[66]  C. Codina,et al.  Bioactive alkaloids from Brunsvigia radulosa. , 2000, Phytochemistry.

[67]  Paolo Ascenzi,et al.  A 30 Å long U-shaped catalytic tunnel in the crystal structure of polyamine oxidase , 1999 .

[68]  A. Lees,et al.  Autonomic effects of selegiline: possible cardiovascular toxicity in Parkinson’s disease , 1997, Journal of neurology, neurosurgery, and psychiatry.

[69]  A. Ito,et al.  A Key Amino Acid Responsible for Substrate Selectivity of Monoamine Oxidase A and B* , 1997, The Journal of Biological Chemistry.

[70]  M. Palcic,et al.  A continuous spectrophotometric assay for monoamine oxidase and related enzymes in tissue homogenates. , 1997, Analytical biochemistry.

[71]  F. Lombardo,et al.  Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings , 1997 .

[72]  C. Codina,et al.  Alkaloids from Boophane flava , 1995 .

[73]  J. Penney,et al.  The functional anatomy of basal ganglia disorders , 1989, Trends in Neurosciences.

[74]  T. Mosmann.  Rapid colorimetric assay for cellular growth and survival: application to proliferation and cytotoxicity assays. , 1983, Journal of immunological methods.

[75]  B. Ames,et al.  Revised methods for the Salmonella mutagenicity test. , 1983, Mutation research.

[76]  B. Ames,et al.  Carcinogens are mutagens: a simple test system combining liver homogenates for activation and bacteria for detection. , 1973, Proceedings of the National Academy of Sciences of the United States of America.

[77]  A G Renwick,et al.  Structure-based thresholds of toxicological concern--guidance for application to substances present at low levels in the diet. , 2005, Toxicology and applied pharmacology.

[78]  A. Mattevi,et al.  The FAD binding sites of human monoamine oxidases A and B. , 2004, Neurotoxicology.

[79]  Andrea Mattevi,et al.  Structure of human monoamine oxidase B, a drug target for the treatment of neurological disorders , 2002, Nature Structural Biology.

[80]  B. Winblad,et al.  Biogenic amines in human brain in normal aging, senile dementia, and chronic alcoholism. , 1980, Advances in biochemical psychopharmacology.