X-ray crystallographic study, molecular docking, molecular dynamics and DFT/ADMET analyses of carboxylsulfamides

[1]  K. Bacharı,et al.  Novel N-acylsulfonamides: Synthesis, in silico prediction, molecular docking dynamic simulation, antimicrobial and anti-inflammatory activities , 2022, Journal of biomolecular structure & dynamics.

[2]  M. Bouaziz,et al.  Synthesis, X-ray crystallographic study and molecular docking of new α-sulfamidophosphonates: POM analyses of their cytotoxic activity , 2020 .

[3]  Hemant Kumar Srivastava,et al.  Peptide-like and small-molecule inhibitors against Covid-19 , 2020, Journal of biomolecular structure & dynamics.

[4]  Prashanth Rawla,et al.  Epidemiology of Prostate Cancer , 2019, World journal of oncology.

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

[6]  M. Berredjem,et al.  Synthesis and antibacterial activity of novel N-acylsulfonamides , 2017 .

[7]  L. Kiessling,et al.  Carboxylate Surrogates Enhance the Antimycobacterial Activity of UDP-Galactopyranose Mutase Probes. , 2016, ACS infectious diseases.

[8]  M. Berredjem,et al.  A practical and green approach towards synthesis of new N-sulfonylimines under ultrasound irradiation , 2016 .

[9]  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..

[10]  N. Dupont,et al.  Synthesis and antibacterial activity of sulfonamides. SAR and DFT studies , 2014 .

[11]  M. Berredjem,et al.  An Efficient Method for the Synthesis of Novel N-acylsulfonamides Using Tin (IV) Chloride as Catalysts , 2014 .

[12]  B. Bhaskar,et al.  Design and synthesis of triazolopyrimidine acylsulfonamides as novel anti-mycobacterial leads acting through inhibition of acetohydroxyacid synthase. , 2014, Bioorganic & medicinal chemistry letters.

[13]  B. Malika,et al.  Efficient Synthesis, Characterization, and Antibacterial Activity of Novel N-Acylsulfonamides and Sulfonylureas , 2014 .

[14]  A. Good,et al.  Discovery and early clinical evaluation of BMS-605339, a potent and orally efficacious tripeptidic acylsulfonamide NS3 protease inhibitor for the treatment of hepatitis C virus infection. , 2014, Journal of medicinal chemistry.

[15]  Woody Sherman,et al.  Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments , 2013, Journal of Computer-Aided Molecular Design.

[16]  Louis J. Farrugia,et al.  WinGX and ORTEP for Windows: an update , 2012 .

[17]  M. Berredjem,et al.  N-tert-Butoxycarbonylation of Structurally Diverse Amines and Sulfamides under Water-Mediated Catalyst-Free Conditions , 2012, ISRN organic chemistry.

[18]  M. Pomper,et al.  Glutamate carboxypeptidase II in diagnosis and treatment of neurologic disorders and prostate cancer. , 2012, Current medicinal chemistry.

[19]  G. Evans,et al.  Tasisulam Sodium, an Antitumor Agent That Inhibits Mitotic Progression and Induces Vascular Normalization , 2011, Molecular Cancer Therapeutics.

[20]  Brian R. Blank,et al.  N‐Substituted Glutamyl Sulfonamides as Inhibitors of Glutamate Carboxypeptidase II (GCP2) , 2011, Chemical biology & drug design.

[21]  W. Sherman,et al.  Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field. , 2010, Journal of chemical theory and computation.

[22]  M. Pomper,et al.  Interactions between human glutamate carboxypeptidase II and urea-based inhibitors: structural characterization. , 2008, Journal of medicinal chemistry.

[23]  C. Tse,et al.  ABT-263: a potent and orally bioavailable Bcl-2 family inhibitor. , 2008, Cancer research.

[24]  Carole Barbey,et al.  1,2,3,4-Tetrahydroisoquinoline-2-sulfonamide , 2008, Acta crystallographica. Section E, Structure reports online.

[25]  Barbara Horner-Miller,et al.  Proceedings of the 2006 ACM/IEEE conference on Supercomputing , 2006 .

[26]  Matthew P. Repasky,et al.  Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes. , 2006, Journal of medicinal chemistry.

[27]  S. Emanuel,et al.  Synthesis and evaluation of N-acyl sulfonamides as potential prodrugs of cyclin-dependent kinase inhibitor JNJ-7706621. , 2006, Bioorganic & medicinal chemistry letters.

[28]  J. Konvalinka,et al.  Structure of glutamate carboxypeptidase II, a drug target in neuronal damage and prostate cancer , 2006, The EMBO journal.

[29]  S. Korsmeyer,et al.  An inhibitor of Bcl-2 family proteins induces regression of solid tumours , 2005, Nature.

[30]  Maria Cristina Burla,et al.  SIR2004: an improved tool for crystal structure determination and refinement , 2005 .

[31]  D. Ehmann,et al.  Biochemical characterization of an inhibitor of Escherichia coli UDP-N-acetylmuramyl-l-alanine ligase. , 2004, Biochimica et biophysica acta.

[32]  Matthew P. Repasky,et al.  Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. , 2004, Journal of medicinal chemistry.

[33]  N. Nowak,et al.  Mapping, genomic organization and promoter analysis of the human prostate-specific membrane antigen gene. , 1998, Biochimica et biophysica acta.

[34]  P. Senet.  CHEMICAL HARDNESSES OF ATOMS AND MOLECULES FROM FRONTIER ORBITALS , 1997 .

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

[36]  P. Chattaraj,et al.  HARDNESS, CHEMICAL POTENTIAL, AND VALENCY PROFILES OF MOLECULES UNDER INTERNAL ROTATIONS , 1994 .

[37]  M. Klein,et al.  Constant pressure molecular dynamics algorithms , 1994 .

[38]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[39]  I. Kuntz.  Structure-Based Strategies for Drug Design and Discovery , 1992, Science.

[40]  Weitao Yang,et al.  The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines. , 1986, Journal of the American Chemical Society.

[41]  R. Parr,et al.  Hardness, softness, and the fukui function in the electronic theory of metals and catalysis. , 1985, Proceedings of the National Academy of Sciences of the United States of America.

[42]  Ralph G. Pearson,et al.  Absolute hardness: companion parameter to absolute electronegativity , 1983 .

[43]  Mark S. Gordon,et al.  Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements , 1982 .

[44]  G. Sheldrick.  A short history of SHELX. , 2008, Acta crystallographica. Section A, Foundations of crystallography.

[45]  R. Contreras,et al.  Chapter 9 The electrophilicity index in organic chemistry , 2007 .