scholarly journals Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge

Crystals ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 478 ◽  
Author(s):  
Anna V. Vologzhanina
Keyword(s):  
Intermolecular Interactions ◽  
Organometallic Compounds ◽  
High Energy ◽  
Biologically Active ◽  
Structure Property ◽  
Crystalline Materials ◽  
Cambridge Crystallographic Data Center ◽  
Structural Database ◽  
Composition Structure ◽  
Further Development

Intermolecular interactions of organic, inorganic, and organometallic compounds are the key to many composition–structure and structure–property networks. In this review, some of these relations and the tools developed by the Cambridge Crystallographic Data Center (CCDC) to analyze them and design solid forms with desired properties are described. The potential of studies supported by the Cambridge Structural Database (CSD)-Materials tools for investigation of dynamic processes in crystals, for analysis of biologically active, high energy, optical, (electro)conductive, and other functional crystalline materials, and for the prediction of novel solid forms (polymorphs, co-crystals, solvates) are discussed. Besides, some unusual applications, the potential for further development and limitations of the CCDC software are reported.

Life-science applications of the Cambridge Structural Database

2002 ◽  
Vol 58 (6) ◽  
pp. 879-888 ◽  
Author(s):  
Robin Taylor
Keyword(s):  
Intermolecular Interactions ◽  
Life Science ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Crystallographic Data ◽  
Cambridge Structural Database ◽  
Biologically Active ◽  
Ligand Interaction ◽  
Chemical Structures ◽  
Structural Database

Several studies show that the molecular geometries and intermolecular interactions observed in small-molecule crystal structures are relevant to the modelling ofin vivosituations, although the influence of crystal packing is sometimes important and should always be borne in mind. Torsional distributions derived from the Cambridge Structural Database (CSD) can be used to map out potential-energy surfaces and thereby help identify experimentally validated conformational minima of molecules with several rotatable bonds. The use of crystallographic data in this way is complementary toin vacuotheoretical calculations since it gives insights into conformational preferences in condensed-phase situations. Crystallographic data also underpin many molecular-fragment libraries and programs for generating three-dimensional models from two-dimensional chemical structures. The modelling of ligand binding to metalloenzymes is assisted by information in the CSD on preferred coordination numbers and geometries. CSD data on intermolecular interactions are useful in structure-based inhibitor design both in indicating how probable a protein–ligand interaction is and what its geometry is likely to be. They can also be used to guide searches for bioisosteric replacements. Crystallographically derived information has contributed to many life-science software applications, including programs for locating binding `hot spots' on proteins, docking ligands into enzyme active sites,de novoligand design, molecular superposition and three-dimensional QSAR. Overall, crystallographic data in general, and the CSD in particular, are very significant tools for the rational design of biologically active molecules.

ASSESSMENT OF TOXICITY OF GERMANIUM COORDINATION COMPOUNDS

2019 ◽  
pp. 16-21
Author(s):  
A. V. Kadomtsevа ◽  
I. V. Zhdanovich ◽  
M. S. Piskunovа ◽  
A. N. Lineva ◽  
A. N. Novikova ◽  
...  
Keyword(s):  
Coordination Compounds ◽  
Organometallic Compounds ◽  
Biologically Active ◽  
Pharmacological Properties ◽  
Toxicological Studies ◽  
Methods Of Synthesis ◽  
Promising Area

The synthesis of biologically active coordination compounds and the design on their basis of effective pharmacological preparations is currently the promising area. This paper presents the results of the toxicological studies on digermanium and its complex derivatives. It should be noted that the positive medical properties of organometallic compounds of germanium are confirmed by numerous studies, therefore, the development of the methods of synthesis, as well as investigations of physicochemical and pharmacological properties of these compounds are at the center of attention.

DFT based computational methodology of IC50 prediction

2020 ◽  
Vol 16 ◽  
Author(s):  
Arijit Bag
Keyword(s):  
Present Method ◽  
Dipole Moments ◽  
Research Work ◽  
Organometallic Compounds ◽  
Computational Method ◽  
Unknown Compound ◽  
Drug Designing ◽  
Further Development ◽  
Similar Kind ◽  
Hiv 1

Background: IC50 is one of the most important parameters of a drug. But, it is very difficult to predict this value of a new compound without experiment. There are only a few QSAR based methods available for IC50 prediction which is also highly dependable on huge number of known data. Thus, there is an immense demand for a sophisticated computational method of IC50 prediction, in the field of in-silico drug designing. Objective: Recently developed quantum computation based method of IC50 prediction by Bag and Ghorai requires an affordable known data. In present research work further development of this method is carried out such that the requisite number of known data being minimal. Methods: To retrench the cardinal data span and shrink the effects of variant biological parameters on the computed value of IC50, a relative approach of IC50 computation is pursued in the present method. To predict an approximate value of IC50 of a small molecule, only the IC50 of a similar kind of molecule is required for this method. Results: The present method of IC50 computation is tested for both organic and organometallic compounds as HIV-1 capsid A inhibitor and cancer drugs. Computed results match very well with the experiment. Conclusion: This method is easily applicable to both organic and organometallic com- pounds with acceptable accuracy. Since this method requires only the dipole moments of an unknown compound and the reference compound, IC50 based drug search is possible with this method. An algorithm is proposed here for IC50 based drug search.

Nanostructured powders based on aluminum reinforced by silicon nitride designed for spraying of multifunctional strengthened coatings

2019 ◽  
pp. 65-73
Author(s):  
T. I. Bobkova ◽  
B. V. Farmakovsky ◽  
N. A. Sokolova
Keyword(s):  
Silicon Nitride ◽  
Composite Powder ◽  
High Energy ◽  
Cold Gas Dynamic Spraying ◽  
Powder Materials ◽  
Structure And Properties ◽  
Gas Dynamic ◽  
Composition Structure ◽  
New Phase ◽  
Nanostructured Powders

The work deals with topical issues such as development of composite nanostructured powder materials. The results of creating powders based on the system “aluminum–nitride of silicon” are presented. Complex investigations of the composition, structure and properties of powder materials, as well as coatings formed on their basis by supersonic cold gas dynamic spraying, were carried out. It has been found that the high-energy treatment of a powder mixture of aluminum with nanofibers of silicon nitride provides the formation of a composite powder in which a new phase of the Si(1-х)AlхO(1-х)Nх type is formed, which additionally increases the hardness in the coatings to be sprayed.

scholarly journals Layer Shift Factor in Layered Hybrid Perovskites: Univocal Quantitative Descriptor of Composition–Structure–Property Relationships

2021 ◽  
Vol 33 (4) ◽  
pp. 1213-1217 ◽  
Author(s):  
Ekaterina I. Marchenko ◽  
Vadim V. Korolev ◽  
Artem Mitrofanov ◽  
Sergey A. Fateev ◽  
Eugene A. Goodilin ◽  
...  
Keyword(s):  
Shift Factor ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Composition Structure

Total scattering experiments on glass and crystalline materials at the ESRF on the ID11 Beamline

2014 ◽  
Vol 30 (S1) ◽  
pp. S2-S8 ◽  
Author(s):  
Andrea Bernasconi ◽  
Jonathan Wright ◽  
Nicholas Harker
Keyword(s):  
High Energy ◽  
Real Space ◽  
European Synchrotron Radiation Facility ◽  
Small Sample ◽  
Distribution Functions ◽  
Total Scattering ◽  
Crystalline Materials ◽  
Space Resolution ◽  
Atomic Pair ◽  
Counting Statistics

ID11 is a multi-purpose high-energy beamline at the European Synchrotron Radiation Facility (ESRF). Owing to the high-energy X-ray source (up to 140 keV) and flexible, high-precision sample mounting which allows small sample–detector distances to be achieved, experiments such as total scattering in transmission geometry are possible. This permits the exploration of a wide Q range and so provides high real-space resolution. A range of samples (glasses and crystalline powders) have been measured at 78 keV, first putting the detector as close as possible to the sample (~10 cm), and then moving it vertically and laterally with respect to the beam in order to have circular and quarter circle sections of diffraction rings, with consequent QMAX at the edge of the detector of about 16 and 28 Å−1, respectively. Data were integrated using FIT2D, and then normalized and corrected with PDFgetX3. Results have been compared to see the effects of Q-range and counting statistics on the atomic pair distribution functions of the different samples. A Q of at least 20 Å−1 was essential to have sufficient real-space resolution for both type of samples while statistics appeared more important for glass samples rather than for crystalline samples.

Effect of Nano Dispersant Additions to the Electrodes for Aluminum Electrolysis

2021 ◽  
Vol 875 ◽  
pp. 107-115
Author(s):  
Shahid Akhtar ◽  
Sten Yngve Larsen
Keyword(s):  
Aluminum Electrolysis ◽  
Metallurgical Industry ◽  
High Energy ◽  
Structure Property ◽  
Mixing Conditions ◽  
Carbon Structures ◽  
Technological Advances ◽  
Transmission Electron ◽  
Relationship Of ◽  
Global Carbon

Over the next half decade, significant changes expected in global carbon structures, carbon products and applications. Technological advances that improve the structure-property relationship of advanced carbon materials and breakthrough in manufacturing processes resulting in lower cost, leads to availability of carbon nano materials for applications in the metallurgical industry with a reference to electrodes for the metallurgical industry.In the current work we synthesized pitch-based C/C nano composite lab scale electrodes, partially replacing petroleum coke with nanofibers, by using a ball milling dispersion and high energy milling technique. The effect of different processing variables including the amount of binder and dispersants as well as mixing conditions is investigated. Low vacuum -SEM analyses of green pitch and dispersant samples show the pitch coating on dispersants. Field emission gun (FEG)-SEM is used to analyse dispersants, baked pitch/dispersant system as well baked electrodes. Transmission electron microscope (TEM) is applied to investigate in detail the primary structure of the dispersants, as well as the fiber/matrix interface and the alignment of binder with the fibres in graphitized and un-graphitized electrodes.

Spacer conformation in biologically active molecules

2004 ◽  
Vol 76 (5) ◽  
pp. 959-964 ◽  
Author(s):  
J. Karolak-Wojciechowska ◽  
A. Fruzinski
Keyword(s):  
Statistical Data ◽  
Population Analysis ◽  
Cambridge Structural Database ◽  
Biologically Active ◽  
Aliphatic Chain ◽  
X Ray ◽  
Flexible Spacer ◽  
Conformational Preferences ◽  
Structural Database ◽  
The One

Based on our contemporary studies on the structures of biologically active molecules, we focus our attention on the aliphatic chain and its conformation. That flexible spacer definitely influenced the balanced position of all pharmacophoric points in molecules of biological ligands. The one atomic linker and two or three atomic spacers with one heteroatom X =O, S, CH2, NH have been taken into account. The conformational preferences clearly depend on the heteroatom X. In the discussion, we utilize our own X-ray data, computation chemistry methods, population analysis, and statistical data from the Cambridge Structural Database (CSD).

scholarly journals Synthesis and physicochemical research of some 2-((5-((theophylline-7'-yl)methyl)-4-R-4H-1,2,4-triazole-3-yl)thio)acetohydrazide ylidenderivatives

2018 ◽  
pp. 50-54
Author(s):  
A. S. Gotsulya ◽  
P. S. Knyazevich ◽  
O. I. Panasenko ◽  
Е. G. Knysh
Keyword(s):  
Rapid Development ◽  
Biologically Active ◽  
High Biological Activity ◽  
Crystalline Materials ◽  
Alcoholic Medium ◽  
Chain Reactions ◽  
Light Yellow ◽  
Starting Compound ◽  
Active Substances ◽  
Tuberculosis Activity

The rapid development pace of the pharmaceutical science constantly increases the demand for new kind of medicine featured with high biological activity and non-toxicity at the same time. Setting the aim to enlarge the amount of scientific findings in the domain of biologically active substances, 1,2,4-triazole and theophylline were used as the starting material. These compounds form the basis for the majority of drugs, such as diuretics, antifungal and antibacterial medicaments. The combination of heterocycles put under research demonstrate a repeated probability increase in the variety of activities. Therefore, the relevance of the following study is determined by valuable properties of these substances. Besides that, the presence of a hydrazide element accounts for a high probability level of antimicrobial, particularly anti-tuberculosis activity.  In order to identify optimal conditions for the synthesis and physicochemical property research, 2-((5-((theophylline-7'-yl)methyl)-4-R-4H-1,2,4-triazole-3-yl)thio) acetohydrazide ylidenderivatives were obtained. The process of production was carried out through long chain reactions, using the sodium salt of theophylline as a substrate. The conversion is well known being described in many papers. Hydrazide was taken as the starting compound. It was dissolved in water-alcoholic medium while separately, aldehyde was dissolved or mixed in ethyl alcohol as well. The resulting solutions were decanted. The precipitate formed immediately or after a certain period of time, which is likely due to the state of matter of the starting aldehyde. 10 compounds (light-yellow crystalline materials with sharp melting point) were synthesized after that. Their structures and physicochemical properties were confirmed with modern methods of analysis. It is established that the reaction proceeds rapidly with a yield of 77‒95% in water-alcoholic medium at a temperature of about 80 °C.

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