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Tytuł:
Design, Synthesis, Antiproliferative Actions, and DFT Studies of New Bis-Pyrazoline Derivatives as Dual EGFR/BRAF Inhibitors.
Autorzy:
Al-Wahaibi LH; Department of Chemistry, College of Sciences, Princess Nourah bint Abdulrahman University, Riyadh 11564, Saudi Arabia.
Abou-Zied HA; Medicinal Chemistry Department, Faculty of Pharmacy, Deraya University, Minia 61111, Egypt.
Beshr EAM; Medicinal Chemistry Department, Faculty of Pharmacy, Minia University, Minia 61519, Egypt.
Youssif BGM; Pharmaceutical Organic Chemistry Department, Faculty of Pharmacy, Assiut University, Assiut 71526, Egypt.
Hayallah AM; Pharmaceutical Organic Chemistry Department, Faculty of Pharmacy, Assiut University, Assiut 71526, Egypt.; Pharmaceutical Organic Chemistry Department, Faculty of Pharmacy, Sphinx University, Assiut 71515, Egypt.
Abdel-Aziz M; Medicinal Chemistry Department, Faculty of Pharmacy, Deraya University, Minia 61111, Egypt.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2023 May 22; Vol. 24 (10). Date of Electronic Publication: 2023 May 22.
Typ publikacji:
Journal Article
MeSH Terms:
Cell Proliferation*/drug effects
Density Functional Theory*
Drug Design*
ErbB Receptors*/antagonists & inhibitors
Proto-Oncogene Proteins B-raf*/antagonists & inhibitors
Pyrazoles*/chemical synthesis
Pyrazoles*/chemistry
Pyrazoles*/pharmacokinetics
Pyrazoles*/pharmacology
Pyrazoles*/toxicity
Antineoplastic Agents*/chemical synthesis
Antineoplastic Agents*/chemistry
Antineoplastic Agents*/pharmacokinetics
Antineoplastic Agents*/pharmacology
Antineoplastic Agents*/toxicity
Humans ; Apoptosis/drug effects ; Cell Line ; Cell Survival/drug effects ; Molecular Docking Simulation ; Static Electricity ; Structure-Activity Relationship
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Can We Predict the Isosymmetric Phase Transition? Application of DFT Calculations to Study the Pressure Induced Transformation of Chlorothiazide.
Autorzy:
Szeleszczuk Ł; Department of Physical Chemistry, Chair and Department of Physical Pharmacy and Bioanalysis, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1 Street, 02-093 Warsaw, Poland.
Mazurek AH; Department of Physical Chemistry, Chair and Department of Physical Pharmacy and Bioanalysis, Faculty of Pharmacy, Doctoral School, Medical University of Warsaw, Banacha 1 Street, 02-093 Warsaw, Poland.
Milcarz K; Department of Physical Chemistry, Chair and Department of Physical Pharmacy and Bioanalysis, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1 Street, 02-093 Warsaw, Poland.
Napiórkowska E; Department of Physical Chemistry, Chair and Department of Physical Pharmacy and Bioanalysis, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1 Street, 02-093 Warsaw, Poland.
Pisklak DM; Department of Physical Chemistry, Chair and Department of Physical Pharmacy and Bioanalysis, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1 Street, 02-093 Warsaw, Poland.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2021 Sep 18; Vol. 22 (18). Date of Electronic Publication: 2021 Sep 18.
Typ publikacji:
Journal Article
MeSH Terms:
Density Functional Theory*
Chlorothiazide/*pharmacology
Algorithms ; Antihypertensive Agents/pharmacology ; Computer Simulation ; Diuretics/pharmacology ; Models, Theoretical ; Molecular Dynamics Simulation ; Phase Transition ; Pressure ; Quantum Theory ; Thermodynamics
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
Room-Temperature-Observable Interconversion Between Si(IV) and Si(II) via Reversible Intramolecular Insertion Into an Aromatic C-C Bond.
Autorzy:
Eisner T; School of Natural Sciences, Department of Chemistry WACKER-Institute of Silicon Chemistry and Catalysis Research Centre Technical University of Munich, Lichtenbergstraße 4, 85748, Garching bei München, Germany.
Kostenko A; School of Natural Sciences, Department of Chemistry WACKER-Institute of Silicon Chemistry and Catalysis Research Centre Technical University of Munich, Lichtenbergstraße 4, 85748, Garching bei München, Germany.
Hanusch F; School of Natural Sciences, Department of Chemistry WACKER-Institute of Silicon Chemistry and Catalysis Research Centre Technical University of Munich, Lichtenbergstraße 4, 85748, Garching bei München, Germany.
Inoue S; School of Natural Sciences, Department of Chemistry WACKER-Institute of Silicon Chemistry and Catalysis Research Centre Technical University of Munich, Lichtenbergstraße 4, 85748, Garching bei München, Germany.
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Źródło:
Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2022 Dec 09; Vol. 28 (69), pp. e202202330. Date of Electronic Publication: 2022 Oct 19.
Typ publikacji:
Journal Article
MeSH Terms:
Density Functional Theory*
Isomerism ; Temperature ; Thermodynamics
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Grafting of Anionic Decahydro- Closo -Decaborate Clusters on Keggin and Dawson-Type Polyoxometalates: Syntheses, Studies in Solution, DFT Calculations and Electrochemical Properties.
Autorzy:
Diab M; Institut Lavoisier de Versailles, CNRS, UVSQ, Université Paris-Saclay, 78035 Versailles, France.; Laboratory of Organometallic and Coordination Chemistry, LCIO, Faculty of Sciences I, Lebanese University, Hadath 6573, Lebanon.
Mateo A; Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, 43007 Tarragona, Spain.
El Cheikh J; Equipe de Recherche et Innovation en Electrochimie pour l'énergie (ERIEE), Institut de Chimie Moléculaire et des Matériaux d'Orsay (ICMMO), UMR CNRS 8182, Université Paris-Sud, Université Paris-Saclay, 91405 Orsay, France.
El Hajj Z; Institut Lavoisier de Versailles, CNRS, UVSQ, Université Paris-Saclay, 78035 Versailles, France.; Laboratory of Organometallic and Coordination Chemistry, LCIO, Faculty of Sciences I, Lebanese University, Hadath 6573, Lebanon.
Haouas M; Institut Lavoisier de Versailles, CNRS, UVSQ, Université Paris-Saclay, 78035 Versailles, France.
Ranjbari A; Institut de Chimie Physique, CNRS, UMR 8000, Université Paris-Saclay, 91405 Orsay, France.
Guérineau V; Institut de Chimie des Substances Naturelles, CNRS UPR2301, Université Paris-Sud, Université Paris-Saclay, 91198 Gif-sur-Yvette, France.
Touboul D; Institut de Chimie des Substances Naturelles, CNRS UPR2301, Université Paris-Sud, Université Paris-Saclay, 91198 Gif-sur-Yvette, France.
Leclerc N; Institut Lavoisier de Versailles, CNRS, UVSQ, Université Paris-Saclay, 78035 Versailles, France.
Cadot E; Institut Lavoisier de Versailles, CNRS, UVSQ, Université Paris-Saclay, 78035 Versailles, France.
Naoufal D; Laboratory of Organometallic and Coordination Chemistry, LCIO, Faculty of Sciences I, Lebanese University, Hadath 6573, Lebanon.
Bo C; Laboratory of Organometallic and Coordination Chemistry, LCIO, Faculty of Sciences I, Lebanese University, Hadath 6573, Lebanon.
Floquet S; Institut Lavoisier de Versailles, CNRS, UVSQ, Université Paris-Saclay, 78035 Versailles, France.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Nov 08; Vol. 27 (22). Date of Electronic Publication: 2022 Nov 08.
Typ publikacji:
Journal Article
MeSH Terms:
Density Functional Theory*
Anions ; Ligands ; Magnetic Resonance Spectroscopy
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
DFT Studies of Selected Epoxies with Mesogenic Units-Impact of Molecular Structure on Electro-Optical Response.
Autorzy:
Włodarska M; Institute of Physics, Faculty of Technical Physics, Information Technology and Applied Mathematics, Lodz University of Technology, Wólczańska 219, 90-924 Łódź, Poland.
Mossety-Leszczak B; Department of Industrial and Materials Chemistry, Faculty of Chemistry, Rzeszow University of Technology, al. Powstańców Warszawy 6, 35-959 Rzeszów, Poland.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2021 Mar 26; Vol. 22 (7). Date of Electronic Publication: 2021 Mar 26.
Typ publikacji:
Journal Article
MeSH Terms:
Density Functional Theory*
Molecular Dynamics Simulation*
Electrochemistry/*methods
Epoxy Compounds/*chemistry
Liquid Crystals/*chemistry
Electrons ; Models, Molecular ; Molecular Conformation ; Molecular Structure ; Polymers/chemistry ; Quantum Theory ; Spectrum Analysis, Raman ; Static Electricity
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
Substituent Effects on the Solubility and Electronic Properties of the Cyanine Dye Cy5: Density Functional and Time-Dependent Density Functional Theory Calculations.
Autorzy:
Biaggne A; Micron School of Materials Science and Engineering, Boise State University, Boise, ID 83725, USA.
Knowlton WB; Micron School of Materials Science and Engineering, Boise State University, Boise, ID 83725, USA.; Department of Electrical and Computer Engineering, Boise State University, Boise, ID 83725, USA.
Yurke B; Micron School of Materials Science and Engineering, Boise State University, Boise, ID 83725, USA.; Department of Electrical and Computer Engineering, Boise State University, Boise, ID 83725, USA.
Lee J; Micron School of Materials Science and Engineering, Boise State University, Boise, ID 83725, USA.; Department of Chemistry and Biochemistry, Boise State University, Boise, ID 83725, USA.
Li L; Micron School of Materials Science and Engineering, Boise State University, Boise, ID 83725, USA.; Center for Advanced Energy Studies, Idaho Falls, ID 83401, USA.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2021 Jan 20; Vol. 26 (3). Date of Electronic Publication: 2021 Jan 20.
Typ publikacji:
Journal Article
MeSH Terms:
Density Functional Theory*
Solubility*
Thermodynamics*
Carbocyanines/*chemistry
Electronics ; Molecular Structure ; Physical Phenomena ; Quantum Theory
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Vibrational Properties and DFT Calculations of Perovskite-Type Methylhydrazinium Manganese Hypophosphite.
Autorzy:
Ciupa-Litwa A; Institute of Low Temperature and Structure Research, Polish Academy of Sciences, 50-422 Wrocław, Poland.
Ptak M; Institute of Low Temperature and Structure Research, Polish Academy of Sciences, 50-422 Wrocław, Poland.
Kucharska E; Department of Bioorganic Chemistry, Faculty of Production Engineering, University of Economics and Business, 118/120 Komandorska str., 53-345 Wrocław, Poland.
Hanuza J; Institute of Low Temperature and Structure Research, Polish Academy of Sciences, 50-422 Wrocław, Poland.
Mączka M; Institute of Low Temperature and Structure Research, Polish Academy of Sciences, 50-422 Wrocław, Poland.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2020 Nov 09; Vol. 25 (21). Date of Electronic Publication: 2020 Nov 09.
Typ publikacji:
Journal Article
MeSH Terms:
Density Functional Theory*
Calcium Compounds/*chemistry
Manganese/*chemistry
Monomethylhydrazine/*chemistry
Oxides/*chemistry
Phosphites/*chemistry
Titanium/*chemistry
Cations ; Ions ; Materials Testing ; Microscopy, Confocal ; Models, Molecular ; Quantum Theory ; Software ; Spectrophotometry, Infrared ; Spectroscopy, Fourier Transform Infrared ; Spectrum Analysis, Raman ; Temperature ; Vibration
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Synthesis, Characterization, Catalytic Activity, and DFT Calculations of Zn(II) Hydrazone Complexes.
Autorzy:
Adejumo TT; Faculty of Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia.
Tzouras NV; Laboratory of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, 15771 Athens, Greece.
Zorba LP; Laboratory of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, 15771 Athens, Greece.
Radanović D; Center for Chemistry, ICTM, University of Belgrade, Njegoševa 12, P.O. Box 815, 11001 Belgrade, Serbia.
Pevec A; Faculty of Chemistry and Chemical Technology, University of Ljubljana, Večna pot 113, 1000 Ljubljana, Slovenia.
Grubišić S; Center for Chemistry, ICTM, University of Belgrade, Njegoševa 12, P.O. Box 815, 11001 Belgrade, Serbia.
Mitić D; Innovation Centre of Faculty of Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia.
Anđelković KK; Faculty of Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia.
Vougioukalakis GC; Laboratory of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, 15771 Athens, Greece.
Čobeljić B; Faculty of Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia.
Turel I; Faculty of Chemistry and Chemical Technology, University of Ljubljana, Večna pot 113, 1000 Ljubljana, Slovenia.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2020 Sep 04; Vol. 25 (18). Date of Electronic Publication: 2020 Sep 04.
Typ publikacji:
Journal Article
MeSH Terms:
Density Functional Theory*
Hydrazones/*chemical synthesis
Hydrazones/*chemistry
Zinc/*chemistry
Catalysis ; Crystallography, X-Ray ; Molecular Conformation ; Quantum Theory ; Thermodynamics
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Polymorphism, polytypism and modular aspect of compounds with the general formula A 2 M 3 (TO 4 ) 4 (A = Na, Rb, Cs, Ca; M = Mg, Mn, Fe ): order-disorder, topological description and DFT calculations.
Autorzy:
Aksenov S; Laboratory of Nature-Inspired Technologies and Environmental Safety of the Arctic, Kola Science Centre, Russian Academy of Sciences, 14 Fersman str., Apatity, 184209, Russian Federation.
Antonov A; Laboratory of Nature-Inspired Technologies and Environmental Safety of the Arctic, Kola Science Centre, Russian Academy of Sciences, 14 Fersman str., Apatity, 184209, Russian Federation.
Deyneko D; Faculty of Chemistry, Moscow State University, Vorobievy Gory, Moscow, 119991 Russian Federation.
Krivovichev S; Nanomaterials Research Centre, Kola Science Centre, Russian Academy of Sciences, 14 Fersman str., Apatity, 184200, Russian Federation.
Merlino S; Accademia Nazionale dei Lincei, Rome, Italy.
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Źródło:
Acta crystallographica Section B, Structural science, crystal engineering and materials [Acta Crystallogr B Struct Sci Cryst Eng Mater] 2022 Feb 01; Vol. 78 (Pt 1), pp. 61-69. Date of Electronic Publication: 2022 Jan 25.
Typ publikacji:
Journal Article
MeSH Terms:
Density Functional Theory*
Ions
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
DFT, ADMET and Molecular Docking Investigations for the Antimicrobial Activity of 6,6'-Diamino-1,1',3,3'-tetramethyl-5,5'-(4-chlorobenzylidene)bis[pyrimidine-2,4(1H,3H)-dione].
Autorzy:
El-Shamy NT; Physics Department, Faculty of Science, Taibah University, Al-Madina Al Munawarah 44256, Saudi Arabia.; Physics Department, Faculty of Women, Ain Shams University, Cairo 11865, Egypt.
Alkaoud AM; Physics Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi Arabia.
Hussein RK; Physics Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi Arabia.
Ibrahim MA; Physics Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi Arabia.
Alhamzani AG; Chemistry Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi Arabia.
Abou-Krisha MM; Chemistry Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi Arabia.; Department of Chemistry, Faculty of Science, South Valley University, Qena 83523, Egypt.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Jan 18; Vol. 27 (3). Date of Electronic Publication: 2022 Jan 18.
Typ publikacji:
Journal Article
MeSH Terms:
Density Functional Theory*
Molecular Docking Simulation*
Quantum Theory*
Anti-Bacterial Agents/*pharmacology
Antimalarials/*pharmacology
Bacteria/*drug effects
Pyrimidines/*chemistry
Ligands ; Models, Molecular
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
DFT Study of Molecular and Electronic Structure of Ca(II) and Zn(II) Complexes with Porphyrazine and tetrakis(1,2,5-thiadiazole)porphyrazine.
Autorzy:
Otlyotov AA; Ivanovo State University of Chemistry and Technology, Research Institute of Chemistry of Macroheterocyclic Compounds, 153000 Ivanovo, Russia.
Ryzhov IV; Ivanovo State University of Chemistry and Technology, Research Institute of Chemistry of Macroheterocyclic Compounds, 153000 Ivanovo, Russia.
Kuzmin IA; Ivanovo State University of Chemistry and Technology, Research Institute of Chemistry of Macroheterocyclic Compounds, 153000 Ivanovo, Russia.
Zhabanov YA; Ivanovo State University of Chemistry and Technology, Research Institute of Chemistry of Macroheterocyclic Compounds, 153000 Ivanovo, Russia.
Mikhailov MS; Ivanovo State University of Chemistry and Technology, Research Institute of Chemistry of Macroheterocyclic Compounds, 153000 Ivanovo, Russia.
Stuzhin PA; Ivanovo State University of Chemistry and Technology, Research Institute of Chemistry of Macroheterocyclic Compounds, 153000 Ivanovo, Russia.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2020 Apr 22; Vol. 21 (8). Date of Electronic Publication: 2020 Apr 22.
Typ publikacji:
Journal Article
MeSH Terms:
Density Functional Theory*
Calcium/*chemistry
Coordination Complexes/*chemistry
Ions/*chemistry
Pyridines/*chemistry
Thiadiazoles/*chemistry
Zinc/*chemistry
Models, Molecular ; Molecular Structure ; Quantum Theory ; Spectrum Analysis
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Local Electronic Structure in AlN Studied by Single-Crystal N NMR and DFT Calculations.
Autorzy:
Zeman OEO; Department of Chemistry, University of Munich (LMU), Butenandtstr. 5-13, 81377 Munich, Germany.
Moudrakovski IL; Max-Planck-Institut for Solid-State Research, Heisenbergstrasse 1, 70569 Stuttgart, Germany.
Hartmann C; Leibniz-Institut für Kristallzüchtung (IKZ), Max-Born-Str. 2, 12489 Berlin, Germany.
Indris S; Karlsruhe Institute of Technology, Institute for Applied Materials (IAM), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany.
Bräuniger T; Department of Chemistry, University of Munich (LMU), Butenandtstr. 5-13, 81377 Munich, Germany.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2020 Jan 22; Vol. 25 (3). Date of Electronic Publication: 2020 Jan 22.
Typ publikacji:
Journal Article
MeSH Terms:
Density Functional Theory*
Magnetic Resonance Spectroscopy/*methods
Nitrogen/chemistry ; Quantum Theory
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols.
Autorzy:
Lebel M; LIDYL, CEA, CNRS, Université Paris-Saclay, 91191 Gif-sur-Yvette, France.
Very T; LIDYL, CEA, CNRS, Université Paris-Saclay, 91191 Gif-sur-Yvette, France.
Gloaguen E; LIDYL, CEA, CNRS, Université Paris-Saclay, 91191 Gif-sur-Yvette, France.
Tardivel B; LIDYL, CEA, CNRS, Université Paris-Saclay, 91191 Gif-sur-Yvette, France.
Mons M; LIDYL, CEA, CNRS, Université Paris-Saclay, 91191 Gif-sur-Yvette, France.
Brenner V; LIDYL, CEA, CNRS, Université Paris-Saclay, 91191 Gif-sur-Yvette, France.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Jan 06; Vol. 23 (2). Date of Electronic Publication: 2022 Jan 06.
Typ publikacji:
Journal Article
MeSH Terms:
Density Functional Theory*
Models, Molecular*
Phenylalanine/*chemistry
Proteins/*chemistry
Molecular Conformation ; Thermodynamics
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Application of TD-DFT Theory to Studying Porphyrinoid-Based Photosensitizers for Photodynamic Therapy: A Review.
Autorzy:
Drzewiecka-Matuszek A; Jerzy Haber Institute of Catalysis and Surface Chemistry Polish Academy of Sciences, Niezapominajek 8, 30-239 Krakow, Poland.
Rutkowska-Zbik D; Jerzy Haber Institute of Catalysis and Surface Chemistry Polish Academy of Sciences, Niezapominajek 8, 30-239 Krakow, Poland.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2021 Nov 26; Vol. 26 (23). Date of Electronic Publication: 2021 Nov 26.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Density Functional Theory*
Photochemotherapy/*trends
Porphyrins/*therapeutic use
Humans ; Models, Theoretical ; Photosensitizing Agents/therapeutic use ; Porphyrins/chemistry ; Quantitative Structure-Activity Relationship
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
DFT-D4 Insight into the Inclusion of Amphetamine and Methamphetamine in Cucurbit[7]uril: Energetic, Structural and Biosensing Properties.
Autorzy:
Litim A; Laboratory of Sensors, Instrumentations and Process (LCIP), University of Abbes Laghrour, Khenchela 40000, Algeria.
Belhocine Y; Department of Petrochemical and Process Engineering, Faculty of Technology, 20 August 1955 University of Skikda, El Hadaik Road, Skikda 21000, Algeria.
Benlecheb T; Laboratory of Sensors, Instrumentations and Process (LCIP), University of Abbes Laghrour, Khenchela 40000, Algeria.
Ghoniem MG; Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11432, Saudi Arabia.
Kabouche Z; Laboratory of Sensors, Instrumentations and Process (LCIP), University of Abbes Laghrour, Khenchela 40000, Algeria.
Ali FAM; Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11432, Saudi Arabia.
Abdulkhair BY; Chemistry Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11432, Saudi Arabia.; Chemistry Department, Sudan University of Science and Technology (SUST), Khartoum 13311, Sudan.
Seydou M; Université de Paris, CNRS, ITODYS, F-75013 Paris, France.
Rahali S; Department of Chemistry, College of Science and Arts, Qassim University, Ar Rass, Saudi Arabia.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2021 Dec 10; Vol. 26 (24). Date of Electronic Publication: 2021 Dec 10.
Typ publikacji:
Journal Article
MeSH Terms:
Biosensing Techniques*
Density Functional Theory*
Amphetamine/*chemistry
Bridged-Ring Compounds/*chemistry
Imidazoles/*chemistry
Methamphetamine/*chemistry
Hydrogen Bonding ; Molecular Structure ; Thermodynamics
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Computational modeling, fabrication, and characterization of the deep eutectic solvent-based green molecular cage for selective metronidazole extraction from plasma followed by UHPLC with diode array detector determination.
Autorzy:
Sanjari R; Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, Iran.
Kazemipour M; Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, Iran.
Zeidabadinejad L; Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, Iran.
Ansari M; Department of Drug and Food Control, Faculty of Pharmacy, Kerman University of Medical Sciences, Kerman, Iran.
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Źródło:
Journal of separation science [J Sep Sci] 2021 Sep; Vol. 44 (17), pp. 3268-3278. Date of Electronic Publication: 2021 Jul 16.
Typ publikacji:
Journal Article
MeSH Terms:
Density Functional Theory*
Metronidazole/*blood
Metronidazole/*isolation & purification
Molecularly Imprinted Polymers/*chemistry
Adsorption ; Calibration ; Chromatography, High Pressure Liquid ; Deep Eutectic Solvents/chemical synthesis ; Deep Eutectic Solvents/chemistry ; Humans ; Metronidazole/chemistry ; Molecularly Imprinted Polymers/chemical synthesis
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
Tracking the Amide I and αCOO- Terminal ν(C=O) Raman Bands in a Family of l-Glutamic Acid-Containing Peptide Fragments: A Raman and DFT Study.
Autorzy:
Williams AE; Department of Chemistry and Biochemistry, University of Mississippi, University, MS 38677, USA.
Hammer NI; Department of Chemistry and Biochemistry, University of Mississippi, University, MS 38677, USA.
Fortenberry RC; Department of Chemistry and Biochemistry, University of Mississippi, University, MS 38677, USA.
Reinemann DN; Department of Biomedical Engineering, University of Mississippi, University, MS 38677, USA.; Department of Chemical Engineering, University of Mississippi, University, MS 38677, USA.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2021 Aug 07; Vol. 26 (16). Date of Electronic Publication: 2021 Aug 07.
Typ publikacji:
Journal Article
MeSH Terms:
Density Functional Theory*
Spectrum Analysis, Raman*
Amides/*chemistry
Glutamic Acid/*chemistry
Peptide Fragments/*chemistry
Computer Simulation ; Molecular Conformation ; Protein Structure, Secondary ; Thermodynamics ; Vibration
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
Synthesis, DFT Calculations, Antiproliferative, Bactericidal Activity and Molecular Docking of Novel Mixed-Ligand Salen/8-Hydroxyquinoline Metal Complexes.
Autorzy:
Al-Farhan BS; Chemistry Department, Faculty of Girls for Science, King Khalid University, Abha 61421, Saudi Arabia.
Basha MT; Chemistry Department, College of Science, University of Jeddah, Jeddah 21959, Saudi Arabia.
Abdel Rahman LH; Chemistry Department, Faculty of Science, Sohag University, Sohag 82534, Egypt.
El-Saghier AMM; Chemistry Department, Faculty of Science, Sohag University, Sohag 82534, Egypt.
Abou El-Ezz D; Pharmacology and Toxicology Department, Faculty of Pharmacy, October University for Modern Sciences and Arts (MSA University), Giza 12556, Egypt.
Marzouk AA; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Al-Azhar University, Assiut Branch, Assiut 71524, Egypt.
Shehata MR; Chemistry Department, Faculty of Science, Cairo University, Giza 12613, Egypt.
Abdalla EM; Chemistry Department, Faculty of Science, New Valley University, Alkharga 72511, Egypt.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2021 Aug 04; Vol. 26 (16). Date of Electronic Publication: 2021 Aug 04.
Typ publikacji:
Journal Article
MeSH Terms:
Density Functional Theory*
Molecular Docking Simulation*
Anti-Bacterial Agents/*pharmacology
Coordination Complexes/*chemical synthesis
Coordination Complexes/*pharmacology
Ethylenediamines/*chemical synthesis
Oxyquinoline/*chemical synthesis
Oxyquinoline/*pharmacology
Anti-Bacterial Agents/chemistry ; Carbon-13 Magnetic Resonance Spectroscopy ; Cell Line, Tumor ; Cell Proliferation/drug effects ; Coordination Complexes/chemistry ; Ethylenediamines/chemistry ; Ethylenediamines/pharmacology ; Humans ; Hydrogen-Ion Concentration ; Inhibitory Concentration 50 ; Ligands ; Microbial Sensitivity Tests ; Molecular Conformation ; Oxyquinoline/chemistry ; Powder Diffraction ; Proton Magnetic Resonance Spectroscopy ; Spectrometry, Mass, Electrospray Ionization ; Spectroscopy, Fourier Transform Infrared ; Thermogravimetry
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
Investigation of Antifungal Properties of Synthetic Dimethyl-4-Bromo-1-(Substituted Benzoyl) Pyrrolo[1,2-a] Quinoline-2,3-Dicarboxylates Analogues: Molecular Docking Studies and Conceptual DFT-Based Chemical Reactivity Descriptors and Pharmacokinetics Evaluation.
Autorzy:
Uppar V; Department of Chemistry, School of Basic Science, Rani Channamma University, Belagavi 591156, Karnataka, India.
Chandrashekharappa S; Institute for Stem Cell Science and Regenerative Medicine, NCBS, TIFR, GKVK-Campus Bellary road, Bengaluru 560065, Karnataka, India.; Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER) Raebareli, Lucknow (UP) 226002, India.
Shivamallu C; Department of Biotechnology & Bioinformatics, Faculty of Life Sciences, JSS Academy of Higher Education and Research, Mysore 570015, Karnataka, India.
P S; Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER) Raebareli, Lucknow (UP) 226002, India.
Kollur SP; Department of Sciences, Amrita School of Arts and Sciences, Amrita Vishwa Vidyapeetham, Mysuru 570026, Karnataka, India.
Ortega-Castro J; Departament de Química, Universitat de les Illes Balears, E-07122 Palma de Malllorca, Spain.
Frau J; Departament de Química, Universitat de les Illes Balears, E-07122 Palma de Malllorca, Spain.
Flores-Holguín N; Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.
Basarikatti AI; Department of Chemistry, School of Basic Science, Rani Channamma University, Belagavi 591156, Karnataka, India.
Chougala M; Department of Biotechnology, JSS College of Arts, Commerce and Science (Autonomous), Mysore 570025, Karnataka, India.
Mohan M M; Department of Biotechnology & Bioinformatics, Faculty of Life Sciences, JSS Academy of Higher Education and Research, Mysore 570015, Karnataka, India.
Banuprakash G; Department of Chemistry, SJB Institute of Technology, Bengaluru 560060, Kengeri, India.
Jayadev; Department of Chemistry, SJB Institute of Technology, Bengaluru 560060, Kengeri, India.
Venugopala KN; Department of Pharmaceutical Sciences, College of Clinical Pharmacy, King Faisal University, Al-Ahsa 31982, Saudi Arabia.; Department of Biotechnology and Food Technology, Faculty of Applied Sciences, Durban University of Technology, Durban 4001, South Africa.
Nandeshwarappa BP; Department of Studies in Chemistry, Shivagangothri, Davangere University, Davangere 577007, Karnataka, India.
Veerapur R; Department of Metallurgy and Materials Engineering, Malawi Institute of Technology, Malawi University of Science and Technology, P.O. Box-5916 Limbe, Malawi.
Al-Kheraif AA; Dental Biomaterials Research Chair, Dental Health Department, College of Applied Medical Sciences, King Saud University, P.O. Box 10219, Riyadh 11433, Saudi Arabia.
Elgorban AM; Department of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
Syed A; Department of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
Mudnakudu-Nagaraju KK; Department of Biotechnology & Bioinformatics, Faculty of Life Sciences, JSS Academy of Higher Education and Research, Mysore 570015, Karnataka, India.
Padmashali B; Department of Chemistry, School of Basic Science, Rani Channamma University, Belagavi 591156, Karnataka, India.
Glossman-Mitnik D; Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2021 May 06; Vol. 26 (9). Date of Electronic Publication: 2021 May 06.
Typ publikacji:
Journal Article
MeSH Terms:
Density Functional Theory*
Molecular Docking Simulation*
Antifungal Agents/*chemical synthesis
Carboxylic Acids/*chemical synthesis
Antifungal Agents/pharmacokinetics ; Candida albicans ; Carboxylic Acids/pharmacokinetics ; Chemistry, Pharmaceutical/methods ; Drug Design ; Fluconazole/pharmacology ; Hydrogen Bonding ; Indolizines/chemistry ; Microbial Sensitivity Tests ; Molecular Structure ; Protein Conformation ; Quantitative Structure-Activity Relationship ; Quinolines/chemical synthesis ; Quinolines/pharmacokinetics ; Thermodynamics
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
The Azide-Allene Dipolar Cycloaddition: Is DFT Able to Predict Site- and Regio-Selectivity?
Autorzy:
Molteni G; Dipartimento di Chimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy.
Ponti A; Istituto di Scienze e Tecnologie Chimiche 'Giulio Natta' (SCITEC), Consiglio Nazionale delle Ricerche, via Golgi 19, 20133 Milano, Italy.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 10; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 10.
Typ publikacji:
Journal Article
MeSH Terms:
Density Functional Theory*
Quantum Theory*
Alkadienes/*chemistry
Azides/*chemistry
Cycloaddition Reaction/*methods
Cyclopentanes/*chemistry
Triazoles/*chemistry
Molecular Structure ; Stereoisomerism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Wyświetlanie 1-20 z 126887

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