scholarly journals Ruthenium–Arene Complexes of Curcumin: X-Ray and Density Functional Theory Structure, Synthesis, and Spectroscopic Characterization, in Vitro Antitumor Activity, and DNA Docking Studies of (p-Cymene)Ru(curcuminato)chloro

2012 ◽  
Vol 55 (3) ◽  
pp. 1072-1081 ◽  
Author(s):  
Francesco Caruso ◽  
Miriam Rossi ◽  
Aidan Benson ◽  
Cristian Opazo ◽  
Daniel Freedman ◽  
...  
Keyword(s):  
Density Functional ◽  
Spectroscopic Characterization ◽  
Docking Studies ◽  
Arene Complexes ◽  
Functional Theory ◽  
X Ray ◽  
Structure Synthesis ◽  
Dna Docking ◽  
Ruthenium Arene

scholarly journals New sulfonamide hybrids: synthesis, in vitro antimicrobial activity and docking study of some novel sulfonamide derivatives bearing carbamate/acyl-thiourea scaffolds

2018 ◽  
Vol 7 (5) ◽  
pp. 370-385 ◽  
Author(s):  
Modather F Hussein
Keyword(s):  
Quantum Chemical ◽  
Density Functional ◽  
Docking Study ◽  
Docking Studies ◽  
Ethyl Carbamate ◽  
The Novel ◽  
Microbial Activities ◽  
Ligand Efficiency ◽  
Functional Theory

In this study, the novel hybrids sulfonamide carbamates were synthesized by treatment of N-substituted 4-isothiocyanatophenyl sulfonamides with ethyl carbamate in dry 1,4-dioxane at reflux temperature in the presence of triethylamine. Also, treatment of Phenylacetylisothiocyanate with sulfanilamide in refluxing acetonitrile afforded the corresponding hybrid sulfonamide acylthiourea derivatives. The anti-microbial activities of the synthesized compounds were evaluated. Ethyl ({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl)-phenyl]carbamothioyl)- carbamate and 2-Phenyl-N-((4-(N-thiazol-2-yl)sulfamoyl)-phenyl)carbamothioyl)-acetamide exhibited the best activity against tested bacteria. Molecular docking studies for the final compounds were performed using the Open Eye docking suite. Moreover, Ligand efficiency (LE) and lipophilic ligand efficiency (LLE) parameters for Ethyl ({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl)phenyl]carbamothioyl)-carbamate and 2-Phenyl-N-((4-(N-thiazol-2- yl)sulfamoyl)phenyl)carb-amothioyl)acetamide were evaluated. Quantum chemical calculations based on density functional theory (DFT) have been performed.

scholarly journals Design, synthesis, crystal structure, in vitro cytotoxicity evaluation, density functional theory calculations and docking studies of 2-(benzamido) benzohydrazide derivatives as potent AChE and BChE inhibitors

RSC Advances ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 154-167
Author(s):  
Naghmana Kausar ◽  
Shahzad Murtaza ◽  
Muhammad Nadeem Arshad ◽  
Rahman Shah Zaib Saleem ◽  
Abdullah M. Asiri ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Docking Studies ◽  
In Vitro Cytotoxicity ◽  
Methyl Anthranilate ◽  
Functional Theory ◽  
Design Synthesis

2-(Benzamido) benzohydrazide derivatives: synthesis from methyl anthranilate and application as potent anti-Alzheimer's agents.

Investigation of the effect of the N-oxidation process on the interaction of selected pyridine compounds with biomacromolecules: structural, spectral, theoretical and docking studies

2019 ◽  
Vol 75 (6) ◽  
pp. 750-757
Author(s):  
Mohammad Hakimi ◽  
Fereshteh Sadeghi ◽  
Nourollah Feizi ◽  
Keyvan Moeini ◽  
Monika Kučeráková ◽  
...  
Keyword(s):  
Density Functional ◽  
Distribution Patterns ◽  
Nbo Analysis ◽  
Docking Studies ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Neutral Compound ◽  
Docking Calculations ◽  
Ft Ir

Two new N-oxide compounds, namely glycinium 2-carboxy-1-(λ1-oxidaneyl)-1λ4-pyridine-6-carboxylate–glycine–water (1/1/1), C2H6NO2 +·C7H4NO5 −·C2H5NO2·H2O or [(2,6-HpydcO)(HGLY)(GLY)(H2O)], 1, and methyl 6-carboxy-1-(λ1-oxidaneyl)-1λ4-pyridine-2-carboxylate, C8H7NO5 or 2,6-HMepydcO, 2, were prepared and identified by elemental analysis, FT–IR, Raman spectroscopy and single-crystal X-ray diffraction. The X-ray analysis of 1 revealed an ionic compound containing a 2,6-HpydcO− anion, a glycinium cation, a neutral glycine molecule and a water molecule. Compound 2 is a neutral compound with two independent units in its crystal structure. In addition to the hydrogen bonds, the crystal network is stabilized by π–π stacking interactions of the types pyridine–carboxylate and carboxylate–carboxylate. The thermodynamic stability and charge-distribution patterns for isolated molecules of 2,6-H2pydcO and 2,6-HMepydcO, and their two similar derivatives, pyridine-2,6-dicarboxylic acid (2,6-H2pydc) and dimethyl 1-(λ1-oxidaneyl)-1λ4-pyridine-2,6-dicarboxylate (2,6-Me2pydcO), were studied by density functional theory (DFT) and natural bond orbital (NBO) analysis, respectively. The ability of these compounds and their analogues to interact with nine selected biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) was investigated using docking calculations.

Structural, mechanical and Raman spectroscopic characterization of the layered uranyl silicate mineral, uranophane-α, by density functional theory methods

Clay Minerals ◽  
2018 ◽  
Vol 53 (3) ◽  
pp. 377-392 ◽  
Author(s):  
Francisco Colmenero ◽  
Vicente Timón ◽  
Laura J. Bonales ◽  
Joaquín Cobos
Keyword(s):  
Density Functional Theory ◽  
Raman Spectrum ◽  
Density Functional ◽  
Mechanical Stability ◽  
Density Functional Theory Method ◽  
Experimental Spectrum ◽  
Spectroscopic Characterization ◽  
Silicate Mineral ◽  
Functional Theory ◽  
X Ray

ABSTRACTThe layered uranyl silicate clay-like mineral, uranophane-α, Ca(UO2)2(SiO3OH)2·5H2O, was studied by first-principles calculations based on the density functional theory method. The structure, observed in nature in a wide variety of compounds having the uranophane sheet anion topology, is confirmed here for the first time by means of rigorous theoretical solid-state calculations. The computed lattice parameters, bond lengths and bond angles were in very good agreement with the experimental ones, and the calculated X-ray powder trace accurately reproduced its experimental counterpart. The mechanical properties of uranophane-α, for which there are no experimental data for terms of comparison, were determined, and the satisfaction of the mechanical stability Born conditions of the structure was demonstrated by calculations of the elasticity tensor. The Raman spectrum was computed by the density functional perturbation theory and compared with the experimental spectrum. The vibrational properties of this mineral were well characterized, showing a good performance in all of the studied spectral range. Theoretical methods allowed assignment of the Raman bands to vibrations localized in different fragments within the crystal unit cell. Finally, the possibility of incorporation of strontium inside the uranophane structure was studied. The computed structure, X-ray powder trace and Raman spectrum of Sr-exchanged uranophane were very close to those of the ordinary Ca-uranophane.

scholarly journals Synthesis and Electrochemical and Spectroscopic Characterization of 4,7-diamino-1,10-phenanthrolines and Their Precursors

Molecules ◽  
2019 ◽  
Vol 24 (22) ◽  
pp. 4102 ◽  
Author(s):  
Nycz ◽  
Wantulok ◽  
Sokolova ◽  
Pajchel ◽  
Stankevič ◽  
...  
Keyword(s):  
Density Functional ◽  
Spectroscopic Characterization ◽  
Frontier Molecular Orbitals ◽  
X Ray Diffraction ◽  
Nucleophilic Substitutions ◽  
Functional Theory ◽  
X Ray ◽  
Homo And Lumo ◽  
Cp Mas Nmr

New approaches to the synthesis of 4,7-dichloro-1,10-phenanthrolines and their corresponding 9H-carbazol-9-yl-, 10H-phenothiazin-10-yl- and pyrrolidin-1-yl derivatives were developed. Their properties have been characterized by a combination of several techniques: MS, HRMS, GC-MS, electronic absorption spectroscopy and multinuclear NMR in both solution and solid state including 15N CP/MAS NMR. The structures of 5-fluoro-2,9-dimethyl-4,7-di(pyrrolidin-1-yl)-1,10-phenanthroline (5d), 4,7-di(9H-carbazol-9-yl)-9-oxo-9,10-dihydro-1,10-phenanthroline-5-carbonitrile (6a) and 4,7-di(10H-phenothiazin-10-yl)-1,10-phenanthroline-5-carbonitrile (6b) were determined by single-crystal X-ray diffraction measurements. The nucleophilic substitutions of hydrogen followed by oxidation produced compounds 6a and 6b. The electrochemical properties of selected 1,10-phenanthrolines were investigated using cyclic voltammetry and compared with commercially available reference 1,10-phenanthrolin-5-amine (5l). The spatial distribution of frontier molecular orbitals of the selected compounds has been calculated by density functional theory (DFT). It was shown that potentials of reduction and oxidation were in consistence with the level of HOMO and LUMO energies.

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