Temat: "Hydrophobic and Hydrophilic Interactions" - OpacWWW

Skocz do pozycji: 1.

Tytuł:: Hampering the early aggregation of PrP-E200K protein by charge-based inhibitors: a computational study.
Autorzy:: Agamennone M; Department of Pharmacy, University 'G d'Annunzio' of Chieti-Pescara, Chieti, Italy.
Storchi L; Department of Pharmacy, University 'G d'Annunzio' of Chieti-Pescara, Chieti, Italy.; Molecular Discovery Limited, Middlesex, London, UK.
Marrone A; Department of Pharmacy, University 'G d'Annunzio' of Chieti-Pescara, Chieti, Italy.
Paciotti R; Department of Pharmacy, University 'G d'Annunzio' of Chieti-Pescara, Chieti, Italy. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2021 Jun; Vol. 35 (6), pp. 751-770. Date of Electronic Publication: 2021 Jun 10.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Mutant Proteins/*chemistry
Prions/*chemistry
Binding Sites ; Humans ; Hydrophobic and Hydrophilic Interactions ; Ligands ; Molecular Dynamics Simulation ; Prions/antagonists & inhibitors ; Prions/genetics ; Protein Binding ; Protein Conformation ; Static Electricity ; Structure-Activity Relationship

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Skocz do pozycji: 2.

Tytuł:: QSAR and molecular docking for the search of AOX inhibitors: a rational drug discovery approach.
Autorzy:: Rosell-Hidalgo A; Department of Biochemistry and Biomedicine, School of Life Sciences, University of Sussex, Falmer, Brighton, BN1 9QG, UK.
Young L; Department of Biochemistry and Biomedicine, School of Life Sciences, University of Sussex, Falmer, Brighton, BN1 9QG, UK.
Moore AL; Department of Biochemistry and Biomedicine, School of Life Sciences, University of Sussex, Falmer, Brighton, BN1 9QG, UK.
Ghafourian T; Department of Biochemistry and Biomedicine, School of Life Sciences, University of Sussex, Falmer, Brighton, BN1 9QG, UK. .; School of Life Sciences, Faculty of Creative Arts, Technologies and Science, University of Bedfordshire, Luton, Bedfordshire, LU1 3JU, UK. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2021 Feb; Vol. 35 (2), pp. 245-260. Date of Electronic Publication: 2020 Dec 08.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Enzyme Inhibitors/*chemistry
Hydrocarbons, Aromatic/*chemistry
Mitochondrial Proteins/*antagonists & inhibitors
Oxidoreductases/*antagonists & inhibitors
Plant Proteins/*antagonists & inhibitors
Amino Acid Sequence ; Drug Evaluation, Preclinical ; Hydrophobic and Hydrophilic Interactions ; Ligands ; Molecular Docking Simulation ; Oxidation-Reduction ; Protein Binding ; Quantitative Structure-Activity Relationship ; Regression Analysis

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Skocz do pozycji: 3.

Tytuł:: Exploring the gas access routes in a [NiFeSe] hydrogenase using crystals pressurized with krypton and oxygen.
Autorzy:: Zacarias S; Instituto de Tecnologia Química e Biológica António Xavier, Universidade Nova de Lisboa, Av. da República, 2780-157, Oeiras, Portugal.
Temporão A; Instituto de Tecnologia Química e Biológica António Xavier, Universidade Nova de Lisboa, Av. da República, 2780-157, Oeiras, Portugal.
Carpentier P; European Synchrotron Radiation Facility, Grenoble, France.; Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Laboratoire Chimie et Biologie des Métaux (LCBM), Université Grenoble Alpes, CNRS, CEA, Grenoble, France.
van der Linden P; Partnership for Soft Condensed Matter, European Synchrotron Radiation Facility, 71 Avenue des Martyrs, CS 40220, 38043, Grenoble, France.
Pereira IAC; Instituto de Tecnologia Química e Biológica António Xavier, Universidade Nova de Lisboa, Av. da República, 2780-157, Oeiras, Portugal.
Matias PM; Instituto de Tecnologia Química e Biológica António Xavier, Universidade Nova de Lisboa, Av. da República, 2780-157, Oeiras, Portugal. .; iBET, Instituto de Biologia Experimental e Tecnológica, Apartado 12, 2780-901, Oeiras, Portugal. .; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2020 Sep; Vol. 25 (6), pp. 863-874. Date of Electronic Publication: 2020 Aug 31.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Desulfovibrio vulgaris/*enzymology
Hydrogenase/*chemistry
Krypton/*chemistry
Oxygen/*chemistry
Catalytic Domain ; Crystallography, X-Ray ; Hydrophobic and Hydrophilic Interactions ; Ligands ; Models, Molecular ; Protein Conformation

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Skocz do pozycji: 4.

Tytuł:: TargetCPP: accurate prediction of cell-penetrating peptides from optimized multi-scale features using gradient boost decision tree.
Autorzy:: Arif M; School of Computer Science and Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
Ahmad S; School of Computer Science and Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
Ali F; School of Computer Science and Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
Fang G; School of Computer Science and Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
Li M; School of Computer Science and Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
Yu DJ; School of Computer Science and Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2020 Aug; Vol. 34 (8), pp. 841-856. Date of Electronic Publication: 2020 Mar 16.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Algorithms*
Cell-Penetrating Peptides/*chemistry
Cell-Penetrating Peptides/*metabolism
Computational Biology/*methods
Amino Acid Sequence ; Decision Trees ; Drug Delivery Systems ; Hydrophobic and Hydrophilic Interactions ; Machine Learning

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Skocz do pozycji: 5.

Tytuł:: Characterization of PD-L1 binding sites by a combined FMO/GRID-DRY approach.
Autorzy:: Paciotti R; Department of Pharmacy, Università 'G. D'Annunzio' Di Chieti-Pescara, Chieti, Italy. .
Agamennone M; Department of Pharmacy, Università 'G. D'Annunzio' Di Chieti-Pescara, Chieti, Italy.
Coletti C; Department of Pharmacy, Università 'G. D'Annunzio' Di Chieti-Pescara, Chieti, Italy.
Storchi L; Department of Pharmacy, Università 'G. D'Annunzio' Di Chieti-Pescara, Chieti, Italy. .; Molecular Discovery Limited, Middlesex, London, UK. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2020 Aug; Vol. 34 (8), pp. 897-914. Date of Electronic Publication: 2020 Mar 17.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Models, Molecular*
B7-H1 Antigen/*chemistry
B7-H1 Antigen/*metabolism
Immune Checkpoint Inhibitors/*chemistry
Antibodies, Monoclonal/chemistry ; Antibodies, Monoclonal/metabolism ; Binding Sites ; Humans ; Hydrophobic and Hydrophilic Interactions ; Immune Checkpoint Inhibitors/metabolism ; Ligands ; Programmed Cell Death 1 Receptor/chemistry ; Programmed Cell Death 1 Receptor/metabolism

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Skocz do pozycji: 6.

Tytuł:: Quantum chemical predictions of water-octanol partition coefficients applied to the SAMPL6 logP blind challenge.
Autorzy:: Jones MR; Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, MD, 20892-5690, USA. .
Brooks BR; Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, MD, 20892-5690, USA.; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2020 May; Vol. 34 (5), pp. 485-493. Date of Electronic Publication: 2020 Jan 30.
Typ publikacji:: Journal Article; Research Support, N.I.H., Intramural
MeSH Terms:: Thermodynamics*
Octanols/*chemistry
Water/*chemistry
Hydrophobic and Hydrophilic Interactions ; Models, Chemical ; Quantum Theory ; Solubility/drug effects ; Solvents/chemistry

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Skocz do pozycji: 7.

Tytuł:: Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water-octanol partition coefficients in the SAMPL6 challenge.
Autorzy:: Krämer A; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD, 20892, USA. .
Hudson PS; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD, 20892, USA.; Department of Chemistry, University of South Florida, Tampa, FL, 33620, USA.
Jones MR; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD, 20892, USA.
Brooks BR; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD, 20892, USA.; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2020 May; Vol. 34 (5), pp. 471-483. Date of Electronic Publication: 2020 Feb 14.
Typ publikacji:: Journal Article; Research Support, N.I.H., Intramural
MeSH Terms:: Thermodynamics*
Octanols/*chemistry
Solvents/*chemistry
Water/*chemistry
Entropy ; Hydrophobic and Hydrophilic Interactions ; Molecular Dynamics Simulation

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Skocz do pozycji: 8.

Tytuł:: A blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach.
Autorzy:: Arslan E; Department of Chemistry, Bogazici University, 34342, Bebek, Istanbul, Turkey.
Findik BK; Department of Chemistry, Bogazici University, 34342, Bebek, Istanbul, Turkey.
Aviyente V; Department of Chemistry, Bogazici University, 34342, Bebek, Istanbul, Turkey. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2020 Apr; Vol. 34 (4), pp. 463-470. Date of Electronic Publication: 2020 Jan 14.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Thermodynamics*
1-Octanol/*chemistry
Solvents/*chemistry
Water/*chemistry
Entropy ; Hydrophobic and Hydrophilic Interactions ; Models, Chemical ; Molecular Structure ; Quantum Theory ; Solubility

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Skocz do pozycji: 9.

Tytuł:: Metal coordination and peripheral substitution modulate the activity of cyclic tetrapyrroles on αS aggregation: a structural and cell-based study.
Autorzy:: González N; Max Planck Laboratory for Structural Biology, Chemistry and Molecular Biophysics of Rosario (MPLbioR, UNR-MPIbpC) and Instituto de Investigaciones para el Descubrimiento de Fármacos de Rosario (IIDEFAR, UNR-CONICET), Universidad Nacional de Rosario, Ocampo y Esmeralda, S2002LRK, Rosario, Argentina.
Gentile I; Max Planck Laboratory for Structural Biology, Chemistry and Molecular Biophysics of Rosario (MPLbioR, UNR-MPIbpC) and Instituto de Investigaciones para el Descubrimiento de Fármacos de Rosario (IIDEFAR, UNR-CONICET), Universidad Nacional de Rosario, Ocampo y Esmeralda, S2002LRK, Rosario, Argentina.
Garro HA; Max Planck Laboratory for Structural Biology, Chemistry and Molecular Biophysics of Rosario (MPLbioR, UNR-MPIbpC) and Instituto de Investigaciones para el Descubrimiento de Fármacos de Rosario (IIDEFAR, UNR-CONICET), Universidad Nacional de Rosario, Ocampo y Esmeralda, S2002LRK, Rosario, Argentina.; Facultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Chacabuco y Pedernera, CP 5700, San Luis, Argentina.
Delgado-Ocaña S; Max Planck Laboratory for Structural Biology, Chemistry and Molecular Biophysics of Rosario (MPLbioR, UNR-MPIbpC) and Instituto de Investigaciones para el Descubrimiento de Fármacos de Rosario (IIDEFAR, UNR-CONICET), Universidad Nacional de Rosario, Ocampo y Esmeralda, S2002LRK, Rosario, Argentina.
Ramunno CF; Max Planck Laboratory for Structural Biology, Chemistry and Molecular Biophysics of Rosario (MPLbioR, UNR-MPIbpC) and Instituto de Investigaciones para el Descubrimiento de Fármacos de Rosario (IIDEFAR, UNR-CONICET), Universidad Nacional de Rosario, Ocampo y Esmeralda, S2002LRK, Rosario, Argentina.
Buratti FA; Max Planck Laboratory for Structural Biology, Chemistry and Molecular Biophysics of Rosario (MPLbioR, UNR-MPIbpC) and Instituto de Investigaciones para el Descubrimiento de Fármacos de Rosario (IIDEFAR, UNR-CONICET), Universidad Nacional de Rosario, Ocampo y Esmeralda, S2002LRK, Rosario, Argentina.
Griesinger C; Department of NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, 37077, Göttingen, Germany.
Fernández CO; Max Planck Laboratory for Structural Biology, Chemistry and Molecular Biophysics of Rosario (MPLbioR, UNR-MPIbpC) and Instituto de Investigaciones para el Descubrimiento de Fármacos de Rosario (IIDEFAR, UNR-CONICET), Universidad Nacional de Rosario, Ocampo y Esmeralda, S2002LRK, Rosario, Argentina. .; Department of NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, 37077, Göttingen, Germany. .; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2019 Dec; Vol. 24 (8), pp. 1269-1278. Date of Electronic Publication: 2019 Sep 05.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Amyloidogenic Proteins/*metabolism
Indoles/*metabolism
Porphyrins/*metabolism
Protein Multimerization/*drug effects
Zinc/*metabolism
alpha-Synuclein/*metabolism
Amino Acid Sequence ; Amyloidogenic Proteins/chemistry ; Cell Line, Tumor ; Coordination Complexes/chemistry ; Coordination Complexes/metabolism ; Humans ; Hydrophobic and Hydrophilic Interactions ; Indoles/chemistry ; Indoles/toxicity ; Porphyrins/chemistry ; Porphyrins/toxicity ; Protein Binding ; Zinc/chemistry ; alpha-Synuclein/chemistry

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Skocz do pozycji: 10.

Tytuł:: A large-scale analysis of targeted metabolomics data from heterogeneous biological samples provides insights into metabolite dynamics.
Autorzy:: Lee HJ; Department of Molecular and Integrative Physiology, University of Michigan Medical School, Ann Arbor, MI, 48109, USA. .; Center for Computational Medicine and Bioinformatics, University of Michigan Medical School, Ann Arbor, MI, 48109, USA. .; Michigan Institute for Data Science, University of Michigan, Ann Arbor, MI, 48109, USA. .; Rogel Cancer Center, University of Michigan, Ann Arbor, MI, 48109, USA. .
Kremer DM; Department of Molecular and Integrative Physiology, University of Michigan Medical School, Ann Arbor, MI, 48109, USA.
Sajjakulnukit P; Department of Molecular and Integrative Physiology, University of Michigan Medical School, Ann Arbor, MI, 48109, USA.
Zhang L; Department of Molecular and Integrative Physiology, University of Michigan Medical School, Ann Arbor, MI, 48109, USA.; Michigan Regional Comprehensive Metabolomics Resource Core, University of Michigan, Ann Arbor, MI, 48109, USA.
Lyssiotis CA; Department of Molecular and Integrative Physiology, University of Michigan Medical School, Ann Arbor, MI, 48109, USA. .; Rogel Cancer Center, University of Michigan, Ann Arbor, MI, 48109, USA. .; Department of Internal Medicine, Division of Gastroenterology and Hepatology, University of Michigan Medical School, Ann Arbor, MI, 48109, USA. .; Pokaż więcej
Źródło:: Metabolomics : Official journal of the Metabolomic Society [Metabolomics] 2019 Jul 09; Vol. 15 (7), pp. 103. Date of Electronic Publication: 2019 Jul 09.
Typ publikacji:: Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't
MeSH Terms:: Metabolome*
Metabolomics/*methods
Amino Acids/metabolism ; Animals ; Case-Control Studies ; Cell Line ; Chromatography, High Pressure Liquid ; Chromatography, Reverse-Phase ; Cluster Analysis ; Homocystine/metabolism ; Humans ; Hydrophobic and Hydrophilic Interactions ; Metabolic Networks and Pathways ; Tandem Mass Spectrometry

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Skocz do pozycji: 11.

Tytuł:: Structural analysis of the Aβ(11-42) amyloid fibril based on hydrophobicity distribution.
Autorzy:: Roterman I; Department of Bioinformatics and Telemedicine, Jagiellonian University - Medical College, Łazarza 16, 31-530, Kraków, Poland. .
Dułak D; ABB Business Services Sp. z o.o., Żegańska 1, 04-713, Warsaw, Poland.
Gadzała M; ACK - Cyfronet AGH, Nawojki 11, 30-150, Kraków, Poland.; Schibsted Tech Polska Sp. z o. o., Armii Krajowej 28, 30-150, Kraków, Poland.
Banach M; Department of Bioinformatics and Telemedicine, Jagiellonian University - Medical College, Łazarza 16, 31-530, Kraków, Poland.
Konieczny L; Chair of Medical Biochemistry, Jagiellonian University - Medical College, Kopernika 7, 31-034, Kraków, Poland.; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2019 Jul; Vol. 33 (7), pp. 665-675. Date of Electronic Publication: 2019 Jul 10.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Amyloid/*chemistry
Amyloid beta-Peptides/*chemistry
Peptide Fragments/*chemistry
Amyloid/metabolism ; Amyloid beta-Peptides/metabolism ; Amyloidosis/metabolism ; Humans ; Hydrophobic and Hydrophilic Interactions ; Models, Molecular ; Peptide Fragments/metabolism ; Protein Conformation ; Protein Folding

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Skocz do pozycji: 12.

Tytuł:: Similarities and differences in d low-spin ruthenium, rhodium and iridium half-sandwich complexes: synthesis, structure, cytotoxicity and interaction with biological targets.
Autorzy:: Gilewska A; Institute of Chemistry, Jan Kochanowski University, 15G Świętokrzyska Str., 25-406, Kielce, Poland.
Barszcz B; Institute of Chemistry, Jan Kochanowski University, 15G Świętokrzyska Str., 25-406, Kielce, Poland.
Masternak J; Institute of Chemistry, Jan Kochanowski University, 15G Świętokrzyska Str., 25-406, Kielce, Poland. .
Kazimierczuk K; Department of Inorganic Chemistry, Faculty of Chemistry, Gdańsk University of Technology, 11/12 G. Narutowicza Str., 80-233, Gdańsk, Poland.
Sitkowski J; Institute of Organic Chemistry, Polish Academic of Science, Kasprzaka 44/52, 01-224, Warsaw, Poland.; National Medicines Institute, Chełmska 30/34, 00-725, Warsaw, Poland.
Wietrzyk J; Institute of Immunology and Experimental Therapy, Polish Academy of Sciences, 12 Weigla Str., 53-114, Wrocław, Poland.
Turlej E; Institute of Immunology and Experimental Therapy, Polish Academy of Sciences, 12 Weigla Str., 53-114, Wrocław, Poland.; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2019 Jun; Vol. 24 (4), pp. 591-606. Date of Electronic Publication: 2019 May 21.
Typ publikacji:: Comparative Study; Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Antineoplastic Agents/*chemical synthesis
Antineoplastic Agents/*pharmacology
Coordination Complexes/*chemical synthesis
Coordination Complexes/*pharmacology
Iridium/*chemistry
Rhodium/*chemistry
Ruthenium/*chemistry
3T3 Cells ; Animals ; Antineoplastic Agents/chemistry ; Antineoplastic Agents/metabolism ; Cell Line, Tumor ; Cell Proliferation/drug effects ; Chemistry Techniques, Synthetic ; Coordination Complexes/chemistry ; Coordination Complexes/metabolism ; DNA/metabolism ; Drug Screening Assays, Antitumor ; Humans ; Hydrophobic and Hydrophilic Interactions ; Mice ; Models, Molecular ; Molecular Conformation ; Serum Albumin, Human/metabolism

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Skocz do pozycji: 13.

Tytuł:: In vitro anticancer active cis-Pt(II)-diiodido complexes containing 4-azaindoles.
Autorzy:: Štarha P; Biologically Active Complexes and Molecular Magnets, Regional Centre of Advanced Technologies and Materials, Faculty of Science, Palacký University in Olomouc, Šlechtitelů 27, 783 71, Olomouc, Czech Republic.
Trávníček Z; Biologically Active Complexes and Molecular Magnets, Regional Centre of Advanced Technologies and Materials, Faculty of Science, Palacký University in Olomouc, Šlechtitelů 27, 783 71, Olomouc, Czech Republic. .
Vančo J; Biologically Active Complexes and Molecular Magnets, Regional Centre of Advanced Technologies and Materials, Faculty of Science, Palacký University in Olomouc, Šlechtitelů 27, 783 71, Olomouc, Czech Republic.
Dvořák Z; Biologically Active Complexes and Molecular Magnets, Regional Centre of Advanced Technologies and Materials, Faculty of Science, Palacký University in Olomouc, Šlechtitelů 27, 783 71, Olomouc, Czech Republic.; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2019 Mar; Vol. 24 (2), pp. 257-269. Date of Electronic Publication: 2019 Feb 14.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Antineoplastic Agents/*pharmacology
Indoles/*pharmacology
Organoplatinum Compounds/*pharmacology
Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/chemistry ; Cell Cycle/drug effects ; Cell Proliferation/drug effects ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; Humans ; Hydrophobic and Hydrophilic Interactions ; Indoles/chemistry ; Molecular Structure ; Organoplatinum Compounds/chemical synthesis ; Organoplatinum Compounds/chemistry ; Structure-Activity Relationship ; Tumor Cells, Cultured

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Skocz do pozycji: 14.

Tytuł:: Molecular dynamics simulations of pro-apoptotic BH3 peptide helices in aqueous medium: relationship between helix stability and their binding affinities to the anti-apoptotic protein Bcl-X(L).
Autorzy:: Lama D; Department of Biological Sciences and Bioengineering, Indian Institute of Technology Kanpur, India.
Sankararamakrishnan R; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2011 May; Vol. 25 (5), pp. 413-26. Date of Electronic Publication: 2011 Apr 27.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Hydrophobic and Hydrophilic Interactions*
Molecular Dynamics Simulation*
Peptide Fragments/*chemistry
Proto-Oncogene Proteins/*chemistry
bcl-2 Homologous Antagonist-Killer Protein/*chemistry
bcl-2-Associated X Protein/*chemistry
bcl-Associated Death Protein/*chemistry
bcl-X Protein/*chemistry
Amino Acid Sequence ; Animals ; Apoptosis Regulatory Proteins/chemistry ; Computer Simulation ; Humans ; Mice ; Molecular Sequence Data ; Mutation ; Protein Binding ; Protein Interaction Domains and Motifs ; Protein Structure, Secondary ; Substrate Specificity

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Skocz do pozycji: 15.

Tytuł:: New heteroleptic oxidovanadium(V) complexes: synthesis, characterization and biological evaluation as potential agents against Trypanosoma cruzi.
Autorzy:: Scalese G; Área Química Inorgánica, Facultad de Química, Universidad de la República, Montevideo, Uruguay.
Machado I; Área Química Analítica, Facultad de Química, Universidad de la República, Montevideo, Uruguay.
Fontana C; Departamento de Química del Litoral and CENUR Litoral Norte, Facultad de Química, Universidad de la República, Paysandú, Uruguay.
Risi G; Worm Biology Lab, Institut Pasteur de Montevideo, Montevideo, Uruguay.; Departamento de Biociencias, Facultad de Química, Montevideo, Uruguay.
Salinas G; Worm Biology Lab, Institut Pasteur de Montevideo, Montevideo, Uruguay.; Departamento de Biociencias, Facultad de Química, Montevideo, Uruguay.
Pérez-Díaz L; Laboratorio de Interacciones Moleculares, Facultad de Ciencias, Universidad de la República, Montevideo, Uruguay.
Gambino D; Área Química Inorgánica, Facultad de Química, Universidad de la República, Montevideo, Uruguay. .; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2018 Dec; Vol. 23 (8), pp. 1265-1281. Date of Electronic Publication: 2018 Sep 08.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Coordination Complexes/*pharmacology
Trypanocidal Agents/*pharmacology
Trypanosoma cruzi/*drug effects
Vanadium/*chemistry
Animals ; Apoptosis/drug effects ; Chlorocebus aethiops ; Coordination Complexes/chemical synthesis ; Coordination Complexes/chemistry ; Coordination Complexes/toxicity ; Hydrophobic and Hydrophilic Interactions ; Molecular Structure ; Parasitic Sensitivity Tests ; Trypanocidal Agents/chemical synthesis ; Trypanocidal Agents/chemistry ; Trypanocidal Agents/toxicity ; Vero Cells ; Zebrafish

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Skocz do pozycji: 16.

Tytuł:: In silico fragment-mapping method: a new tool for fragment-based/structure-based drug discovery.
Autorzy:: Yamaotsu N; Department of Pharmaceutical Sciences, School of Pharmacy, Kitasato University, 5-9-1 Shirokane, Minato-ku, Tokyo, 108-8641, Japan. .
Hirono S; Department of Pharmaceutical Sciences, School of Pharmacy, Kitasato University, 5-9-1 Shirokane, Minato-ku, Tokyo, 108-8641, Japan. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2018 Nov; Vol. 32 (11), pp. 1229-1245. Date of Electronic Publication: 2018 Sep 08.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Computer Simulation*
Models, Molecular*
Proteins/*chemistry
Binding Sites ; Cyclin-Dependent Kinase 2/antagonists & inhibitors ; Cyclin-Dependent Kinase 2/chemistry ; Databases, Chemical ; Drug Discovery/methods ; HSP90 Heat-Shock Proteins/chemistry ; Hydrogen Bonding ; Hydrophobic and Hydrophilic Interactions ; Knowledge Bases ; Ligands ; Pentosyltransferases/chemistry ; Protein Binding ; Protein Conformation ; Proteins/antagonists & inhibitors ; Software

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Skocz do pozycji: 17.

Tytuł:: A reevaluation of iron binding by Mycobactin J.
Autorzy:: McQueen CF; Department of Chemistry, Princeton University, Princeton, NJ, 08544, USA.
Groves JT; Department of Chemistry, Princeton University, Princeton, NJ, 08544, USA. .; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2018 Oct; Vol. 23 (7), pp. 995-1007. Date of Electronic Publication: 2018 Jul 16.
Typ publikacji:: Journal Article; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms:: Ferric Compounds/*chemistry
Oxazoles/*chemistry
Siderophores/*chemistry
Binding Sites ; Hydrophobic and Hydrophilic Interactions ; Kinetics ; Thermodynamics

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Skocz do pozycji: 18.

Tytuł:: Discovery of novel wee1 inhibitors via structure-based virtual screening and biological evaluation.
Autorzy:: Li Y; State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences, Kunming, 650201, Yunnan, China.; School of Chemical Engineering, Sichuan University of Science & Engineering, Zigong, 643000, Sichuan, China.
Pu Y; School of Chemical Engineering, Sichuan University of Science & Engineering, Zigong, 643000, Sichuan, China.
Liu H; School of Chemical Engineering, Sichuan University of Science & Engineering, Zigong, 643000, Sichuan, China.
Zhang L; School of Chemical Engineering, Sichuan University of Science & Engineering, Zigong, 643000, Sichuan, China.
Liu X; School of Chemical Engineering, Sichuan University of Science & Engineering, Zigong, 643000, Sichuan, China.
Li Y; State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences, Kunming, 650201, Yunnan, China. .
Zuo Z; State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences, Kunming, 650201, Yunnan, China. .; School of Chemical Engineering, Sichuan University of Science & Engineering, Zigong, 643000, Sichuan, China. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2018 Sep; Vol. 32 (9), pp. 901-915. Date of Electronic Publication: 2018 Sep 04.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Cell Cycle Proteins/*antagonists & inhibitors
Cell Cycle Proteins/*chemistry
Nuclear Proteins/*antagonists & inhibitors
Nuclear Proteins/*chemistry
Protein Kinase Inhibitors/*chemistry
Protein-Tyrosine Kinases/*antagonists & inhibitors
Protein-Tyrosine Kinases/*chemistry
Binding Sites ; Cell Line, Tumor ; Cell Survival/drug effects ; Databases, Chemical ; Humans ; Hydrophobic and Hydrophilic Interactions ; Kinetics ; Ligands ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Protein Binding ; Protein Conformation ; Quantitative Structure-Activity Relationship

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Skocz do pozycji: 19.

Tytuł:: How medicinal chemists learned about log P.
Autorzy:: Martin YC; AbbVie, North Chicago, IL, USA. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2018 Aug; Vol. 32 (8), pp. 809-819. Date of Electronic Publication: 2018 Jul 17.
Typ publikacji:: Journal Article; Review
MeSH Terms:: Models, Chemical*
Quantitative Structure-Activity Relationship*
1-Octanol/*standards
Water/*standards
Databases, Chemical ; Hydrophobic and Hydrophilic Interactions ; Molecular Structure ; Solvents/chemistry

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Skocz do pozycji: 20.

Tytuł:: Upon further analysis, neither cytochrome c 554 from Nitrosomonas europaea nor its F156A variant display NO reductase activity, though both proteins bind nitric oxide reversibly.
Autorzy:: McGarry JM; Department of Chemistry and Biochemistry, University of Wisconsin-Milwaukee, 3210 N. Cramer Street, Milwaukee, WI, 53211, USA.
Pacheco AA; Department of Chemistry and Biochemistry, University of Wisconsin-Milwaukee, 3210 N. Cramer Street, Milwaukee, WI, 53211, USA. .; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2018 Aug; Vol. 23 (6), pp. 861-878. Date of Electronic Publication: 2018 Jun 26.
Typ publikacji:: Journal Article; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms:: Cytochromes c/*metabolism
Nitric Oxide/*metabolism
Nitrosomonas europaea/*enzymology
Oxidoreductases/*metabolism
Catalysis ; Electron Transport ; Heme/metabolism ; Hydrophobic and Hydrophilic Interactions ; Kinetics ; Oxidation-Reduction ; Protein Binding

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