Pyrimidine-morpholine hybrids as potent druggable therapeutics for Alzheimer's disease: Synthesis, biochemical and in silico analyses.

[1]  S. Nain,et al.  Pyrimidine analogues for the management of neurodegenerative diseases , 2022, European Journal of Medicinal Chemistry Reports.

[2]  S. Jannat,et al.  Discovery of potent and selective dual cholinesterases and β-secretase inhibitors in pomegranate as a treatment for Alzheimer's disease. , 2022, Bioorganic chemistry.

[3]  A. Iraji,et al.  Design, synthesis, in silico and biological evaluations of novel polysubstituted pyrroles as selective acetylcholinesterase inhibitors against Alzheimer’s disease , 2022, Scientific Reports.

[4]  T. Khan,et al.  Pyrimidine: An elite heterocyclic leitmotif in drug discovery‐synthesis and biological activity , 2021, Chemical biology & drug design.

[5]  H. Alsaab,et al.  Hybrid Quinoline-Thiosemicarbazone Therapeutics as a New Treatment Opportunity for Alzheimer’s Disease‒Synthesis, In Vitro Cholinesterase Inhibitory Potential and Computational Modeling Analysis , 2021, Molecules.

[6]  A. Iraji,et al.  Linarin, a Glycosylated Flavonoid, with Potential Therapeutic Attributes: A Comprehensive Review , 2021, Pharmaceuticals.

[7]  A. Stringaro,et al.  New Pyrimidine and Pyridine Derivatives as Multitarget Cholinesterase Inhibitors: Design, Synthesis, and In Vitro and In Cellulo Evaluation , 2021, ACS chemical neuroscience.

[8]  A. Al-Harrasi,et al.  Utilization of the common functional groups in bioactive molecules: Exploring dual inhibitory potential and computational analysis of keto esters against α-glucosidase and carbonic anhydrase-II enzymes. , 2020, International journal of biological macromolecules.

[9]  A. Kourounakis,et al.  Morpholine as a privileged structure: A review on the medicinal chemistry and pharmacological activity of morpholine containing bioactive molecules , 2020, Medicinal research reviews.

[10]  Rémi Legay,et al.  Rational design of novel benzisoxazole derivatives with acetylcholinesterase inhibitory and serotoninergic 5-HT4 receptors activities for the treatment of Alzheimer’s disease , 2020, Scientific Reports.

[11]  O. Firuzi,et al.  Novel small molecule therapeutic agents for Alzheimer disease: Focusing on BACE1 and multi-target directed ligands. , 2020, Bioorganic chemistry.

[12]  A. Roitberg,et al.  Exploring coupled redox and pH processes with a force field-based approach: applications to five different systems. , 2020, Journal of the American Chemical Society.

[13]  Y. Lan,et al.  Reaction scope and mechanistic insights of nickel-catalyzed migratory Suzuki–Miyaura cross-coupling , 2020, Nature Communications.

[14]  R. Singh,et al.  Morpholine as ubiquitous pharmacophore in medicinal chemistry: Deep insight into the structure-activity relationship (SAR). , 2020, Bioorganic chemistry.

[15]  H. Hosono,et al.  Palladium-bearing intermetallic electride as an efficient and stable catalyst for Suzuki cross-coupling reactions , 2019, Nature Communications.

[16]  N. Edraki,et al.  Phenoxyethyl Piperidine/Morpholine Derivatives as PAS and CAS Inhibitors of Cholinesterases: Insights for Future Drug Design , 2019, Scientific Reports.

[17]  Can-Liang Ma,et al.  A general asymmetric copper-catalysed Sonogashira C(sp3)–C(sp) coupling , 2019, Nature Chemistry.

[18]  John M. Slattery,et al.  Solvent effects in palladium catalysed cross-coupling reactions , 2019, Green Chemistry.

[19]  L. Cavallo,et al.  Nickel-catalyzed Suzuki–Miyaura cross-couplings of aldehydes , 2019, Nature Communications.

[20]  M. Akhter,et al.  Revealing quinquennial anticancer journey of morpholine: A SAR based review. , 2019, European journal of medicinal chemistry.

[21]  Mubashir Hassan,et al.  One-pot four-component synthesis of thiazolidin-2-imines using CuI/ZnII dual catalysis: A new class of acetylcholinesterase inhibitors. , 2019, Bioorganic chemistry.

[22]  F. Felpin,et al.  Biaryl synthesis with arenediazonium salts: cross-coupling, CH-arylation and annulation reactions. , 2019, Chemical Society reviews.

[23]  Seyyed Emad Hooshmand,et al.  Recent advances in the Suzuki–Miyaura cross-coupling reaction using efficient catalysts in eco-friendly media , 2019, Green Chemistry.

[24]  D. Zahn,et al.  Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons , 2019, Journal of Molecular Modeling.

[25]  U. Farooq,et al.  Combined in Vitro and in Silico Studies for the Anticholinesterase Activity and Pharmacokinetics of Coumarinyl Thiazoles and Oxadiazoles , 2018, Front. Chem..

[26]  M. Geng,et al.  Alzheimer’s disease hypothesis and related therapies , 2018, Translational Neurodegeneration.

[27]  Ana Rodriguez,et al.  Optimization of physicochemical properties for 4-anilinoquinazoline inhibitors of trypanosome proliferation. , 2017, European journal of medicinal chemistry.

[28]  G. C. Fu,et al.  Transition metal–catalyzed alkyl-alkyl bond formation: Another dimension in cross-coupling chemistry , 2017, Science.

[29]  Lingxin Zhang,et al.  Application of Berendsen barostat in dissipative particle dynamics for nonequilibrium dynamic simulation. , 2017, The Journal of chemical physics.

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

[31]  N. Hazari,et al.  Well-defined nickel and palladium precatalysts for cross-coupling. , 2017, Nature reviews. Chemistry.

[32]  Vincent Zoete,et al.  A BOILED‐Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules , 2016, ChemMedChem.

[33]  Narendra Kumar Patel,et al.  Discovery of Pyrazolo[1,5-a]pyrimidine TTK Inhibitors: CFI-402257 is a Potent, Selective, Bioavailable Anticancer Agent. , 2016, ACS medicinal chemistry letters.

[34]  C. Jack,et al.  Preclinical Alzheimer's disease: Definition, natural history, and diagnostic criteria , 2016, Alzheimer's & Dementia.

[35]  C. Simmerling,et al.  ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB. , 2015, Journal of chemical theory and computation.

[36]  D. Musaev,et al.  Decarbonylative organoboron cross-coupling of esters by nickel catalysis , 2015, Nature Communications.

[37]  Usman Ali Rana,et al.  Exploration of a library of triazolothiadiazole and triazolothiadiazine compounds as a highly potent and selective family of cholinesterase and monoamine oxidase inhibitors: design, synthesis, X-ray diffraction analysis and molecular docking studies , 2015 .

[38]  J. Reek,et al.  Transition metal catalysis in confined spaces. , 2015, Chemical Society reviews.

[39]  A. Saeed,et al.  Biological Evaluation of Halogenated Thioureas as Cholinesterases Inhibitors Against Alzheimer’s Disease & Molecular Modeling Studies , 2014 .

[40]  Chetan M. Bhalgat,et al.  Novel pyrimidine and its triazole fused derivatives: Synthesis and investigation of antioxidant and anti-inflammatory activity , 2014 .

[41]  Olivier Michielin,et al.  iLOGP: A Simple, Robust, and Efficient Description of n-Octanol/Water Partition Coefficient for Drug Design Using the GB/SA Approach , 2014, J. Chem. Inf. Model..

[42]  J. Bajorath,et al.  Active compounds from a diverse library of triazolothiadiazole and triazolothiadiazine scaffolds: synthesis, crystal structure determination, cytotoxicity, cholinesterase inhibitory activity, and binding mode analysis. , 2014, Bioorganic & medicinal chemistry.

[43]  J. T. Njardarson,et al.  Analysis of the structural diversity, substitution patterns, and frequency of nitrogen heterocycles among U.S. FDA approved pharmaceuticals. , 2014, Journal of medicinal chemistry.

[44]  J. Simpson,et al.  Synthesis, crystal structure and biological evaluation of some novel 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazoles and 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazines. , 2014, European journal of medicinal chemistry.

[45]  A. Saeed,et al.  Synthesis, cytotoxicity and molecular modelling studies of new phenylcinnamide derivatives as potent inhibitors of cholinesterases. , 2014, European journal of medicinal chemistry.

[46]  P. Renard,et al.  Crystal structures of human cholinesterases in complex with huprine W and tacrine: elements of specificity for anti-Alzheimer's drugs targeting acetyl- and butyryl-cholinesterase. , 2013, The Biochemical journal.

[47]  Daniel R Roe,et al.  PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data. , 2013, Journal of chemical theory and computation.

[48]  V. Vasić,et al.  Send Orders of Reprints at Reprints@benthamscience.net Acetylcholinesterase Inhibitors: Pharmacology and Toxicology , 2022 .

[49]  Y. Kuo,et al.  One-pot synthesis and antiproliferative evaluation of pyrazolo[3,4-d]pyrimidine derivatives , 2012 .

[50]  E. Negishi.  Magical power of transition metals: past, present, and future (Nobel Lecture). , 2011, Angewandte Chemie.

[51]  Allan M Jordan,et al.  The medicinal chemist's toolbox: an analysis of reactions used in the pursuit of drug candidates. , 2011, Journal of medicinal chemistry.

[52]  Javier Magano,et al.  Large-scale applications of transition metal-catalyzed couplings for the synthesis of pharmaceuticals. , 2011, Chemical reviews.

[53]  C. Yeung,et al.  Catalytic dehydrogenative cross-coupling: forming carbon-carbon bonds by oxidizing two carbon-hydrogen bonds. , 2011, Chemical reviews.

[54]  L. Schneider,et al.  Report of the task force on designing clinical trials in early (predementia) AD , 2010, Neurology.

[55]  Nick C Fox,et al.  Revising the definition of Alzheimer's disease: a new lexicon , 2010, The Lancet Neurology.

[56]  M. Beller,et al.  Recent Applications of Palladium‐Catalyzed Coupling Reactions in the Pharmaceutical, Agrochemical, and Fine Chemical Industries , 2009 .

[57]  Ludovico Minati,et al.  Reviews: Current Concepts in Alzheimer's Disease: A Multidisciplinary Review , 2009, American journal of Alzheimer's disease and other dementias.

[58]  T. Cheatham,et al.  Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations , 2008, The journal of physical chemistry. B.

[59]  Jean‐Cyrille Hierso,et al.  Palladium coupling catalysts for pharmaceutical applications. , 2007, Current opinion in drug discovery & development.

[60]  P. Kollman,et al.  Automatic atom type and bond type perception in molecular mechanical calculations. , 2006, Journal of molecular graphics & modelling.

[61]  N. Greig,et al.  Cholinesterases: roles in the brain during health and disease. , 2005, Current Alzheimer research.

[62]  Lenwood S. Heath,et al.  H++: a server for estimating pKas and adding missing hydrogens to macromolecules , 2005, Nucleic Acids Res..

[63]  G. Grossberg.  Cholinesterase inhibitors for the treatment of Alzheimer's disease:: getting on and staying on. , 2003, Current therapeutic research, clinical and experimental.

[64]  E. Daugs,et al.  The Synthesis of OSU 6162: Efficient, Large-Scale Implementation of a Suzuki Coupling , 2003 .

[65]  M. Lemaire,et al.  Aryl-aryl bond formation one century after the discovery of the Ullmann reaction. , 2002, Chemical reviews.

[66]  P. Selzer,et al.  Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. , 2000, Journal of medicinal chemistry.

[67]  Norio Miyaura,et al.  Palladium-Catalyzed Cross-Coupling Reactions of Organoboron Compounds , 1995 .

[68]  B. Brooks,et al.  Langevin dynamics of peptides: The frictional dependence of isomerization rates of N‐acetylalanyl‐N′‐methylamide , 1992, Biopolymers.

[69]  W. L. Jorgensen,et al.  Comparison of simple potential functions for simulating liquid water , 1983 .

[70]  K. Courtney,et al.  A new and rapid colorimetric determination of acetylcholinesterase activity. , 1961, Biochemical pharmacology.

[71]  S. R. Vulichi,et al.  Emphasizing Morpholine and its Derivatives (Maid): A Typical Candidate of Pharmaceutical Importance , 2016 .

[72]  Rnc,et al.  Piperazine and morpholine : Synthetic preview and pharmaceutical applications , 2015 .

[73]  Matthias Rarey,et al.  A consistent description of HYdrogen bond and DEhydration energies in protein–ligand complexes: methods behind the HYDE scoring function , 2012, Journal of Computer-Aided Molecular Design.

[74]  D. Deschěnes,et al.  Process Development and Large-Scale Synthesis of a PDE4 Inhibitor , 2006 .