Nanoparticles

2011 ◽  
pp. 92-110
Author(s):  
Bakhtiyor Rasulev ◽  
Danuta Leszczynska ◽  
Jerzy Leszczynski
Keyword(s):  
Biological Activity ◽  
Quantum Chemical ◽  
Chemical Properties ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Physico Chemical

Here, the authors show that an application of the QSAR methods for nanomaterials is nevertheless possible and can be useful in predicting their various properties and activities (toxicity). In the chapter briefly explained how the physico-chemical properties can be predicted for nanomaterials. Furthermore, it was also demonstrated how the biological activity, particularly toxicity, can be modeled and predicted for the series of nanoparticles, by applying the quantum-chemical methods in combination with the nano-QSAR.

Nanoparticles

2014 ◽  
pp. 1071-1089
Author(s):  
Bakhtiyor Rasulev ◽  
Danuta Leszczynska ◽  
Jerzy Leszczynski
Keyword(s):  
Biological Activity ◽  
Quantum Chemical ◽  
Chemical Properties ◽  
Natural Sciences ◽  
Modern Life ◽  
Quantum Chemical Methods ◽  
Physico Chemical ◽  
Structure Of Nanomaterials ◽  
The Subject ◽  
Complicated Task

Nanomaterials are becoming an important component of the modern life and have been the subject of increasing number of investigations involving various areas of natural sciences and technology. However, theoretical modeling of physicochemical and biological activity of these species is still very scarce. The prediction of the properties and activities of ‘classical’ substances via correlating with molecular descriptors is a well known procedure, i.e. QSAR. In spite of this, the application of QSAR for the nanomaterials is a very complicated task, because of “non-classical” structure of nanomaterials. Here, the authors show that an application of the QSAR methods for nanomaterials is nevertheless possible and can be useful in predicting their various properties and activities (toxicity). In the chapter briefly explained how the physico-chemical properties can be predicted for nanomaterials. Furthermore, it was also demonstrated how the biological activity, particularly toxicity, can be modeled and predicted for the series of nanoparticles, by applying the quantum-chemical methods in combination with the nano-QSAR.

Redox Biotransformation and Delivery of Anthracycline Anticancer Antibiotics: How Interpretable Structure-activity Relationships of Lethality Using Electrophilicity and the London Formula for Dispersion Interaction Work

2018 ◽  
Vol 18 (6) ◽  
pp. 600-607
Author(s):  
Siu-Kwong Pang
Keyword(s):  
Biological Activity ◽  
Drug Metabolism ◽  
Quantum Chemical ◽  
Molecular Descriptors ◽  
Molecular Level ◽  
Dispersion Interaction ◽  
Chemical Methods ◽  
Structure Activity ◽  
Quantum Chemical Methods ◽  
Metabolism Study

Background: Quantum chemical methods and molecular mechanics approaches face a lot of challenges in drug metabolism study because of either insufficient accuracy, huge computational cost, or lack of clear molecular level pictures for building computational models. Low-cost QSAR methods can often be carried out, even though molecular level pictures are not well defined; however, they show difficulty in identifying the mechanisms of drug metabolism and delineating the effects of chemical structures on drug toxicity because a certain amount of molecular descriptors are difficult to be interpreted. Objective: In order to make a breakthrough of QSAR, mechanistically interpretable molecular descriptors were used to correlate with biological activity to establish structure-activity plots. The biological activity is the lethality of anthracycline anticancer antibiotics denoted as log LD50. The mechanistically interpretable molecular descriptors include electrophilicity and the mathematical function in the London formula for dispersion interaction. Method: The descriptors were calculated using quantum chemical methods. Results: The plots for electrophilicity, which is interpreted as redox reactivity of anthracyclines, can describe oxidative degradation for detoxification and reductive bioactivation for toxicity induction. The plots for the dispersion interaction function, which represents the attraction between anthracyclines and biomolecules, can describe efflux from and influx into the target cells of toxicity. The plots can also identify three structural scaffolds of anthracyclines that have different metabolic pathways, resulting in their different toxicity behavior. Conclusion: This structure-dependent toxicity behavior revealed in the plots can provide perspectives on drug design and drug metabolism study.

scholarly journals Conformational stability, spectroscopic signatures and biological interactions of proton pump inhibitor drug lansoprazole based on structural motifs

RSC Advances ◽  
2017 ◽  
Vol 7 (66) ◽  
pp. 41573-41584 ◽  
Author(s):  
Megha Agrawal ◽  
Amit Kumar ◽  
Archana Gupta
Keyword(s):  
Proton Pump Inhibitor ◽  
Quantum Chemical ◽  
Conformational Stability ◽  
Chemical Properties ◽  
Biological Interactions ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Inhibitor Drug ◽  
Spectroscopic Signatures ◽  
And Chemical Properties

Structure based biological and chemical properties of lansoprazole (LSP) have been studied by spectroscopic and quantum chemical methods.

Ring opening polymerization of mannosyl tricyclic orthoesters: rationalising the stereo and regioselectivity of glycosidic bond formation using quantum chemical calculations

MedChemComm ◽  
2013 ◽  
Vol 4 (1) ◽  
pp. 265-268 ◽  
Author(s):  
Siwarutt Boonyarattanakalin ◽  
Somsak Ruchirawat ◽  
M. Paul Gleeson
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Ring Opening ◽  
Bond Formation ◽  
Ring Opening Polymerization ◽  
Glycosidic Bond ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Physico Chemical

Quantum chemical methods have been used to assess the physico-chemical origin of the stereo and regio-selectivity during glycosyl tricyclic orthoester polymerization. The subtle modulation of steric and electronic factors dramatically influences the reaction.

scholarly journals Silver Nanoparticles Stabilized with Phosphorus-Containing Heterocyclic Surfactants: Synthesis, Physico-Chemical Properties, and Biological Activity Determination

Nanomaterials ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 1883
Author(s):  
Martin Pisárčik ◽  
Miloš Lukáč ◽  
Josef Jampílek ◽  
František Bilka ◽  
Andrea Bilková ◽  
...  
Keyword(s):  
Silver Nanoparticles ◽  
Biological Activity ◽  
Zeta Potential ◽  
Chain Length ◽  
Alkyl Chain ◽  
Chemical Properties ◽  
Alkyl Chain Length ◽  
Microbial Pathogens ◽  
Physico Chemical ◽  
Phosphorus Containing

Phosphorus-containing heterocyclic cationic surfactants alkyldimethylphenylphospholium bromides with the alkyl chain length 14 to 18 carbon atoms were used for the stabilization of silver nanodispersions. Zeta potential of silver nanodispersions ranges from +35 to +70 mV, which indicates the formation of stable silver nanoparticles (AgNPs). Long-chain heptadecyl and octadecyl homologs of the surfactants series provided the most intensive stabilizing effect to AgNPs, resulting in high positive zeta potential values and smaller diameter of AgNPs in the range 50–60 nm. A comparison with non-heterocyclic alkyltrimethylphosphonium surfactants of the same alkyl chain length showed better stability and more positive zeta potential values for silver nanodispersions stabilized with heterocyclic phospholium surfactants. Investigations of biological activity of phospholium-capped AgNPs are represented by the studies of antimicrobial activity and cytotoxicity. While cytotoxicity results revealed an increased level of HepG2 cell growth inhibition as compared with the cytotoxicity level of silver-free surfactant solutions, no enhanced antimicrobial action of phospholium-capped AgNPs against microbial pathogens was observed. The comparison of cytotoxicity of AgNPs stabilized with various non-heterocyclic ammonium and phosphonium surfactants shows that AgNPs capped with heterocyclic alkyldimethylphenylphospholium and non-heterocyclic triphenyl-substituted phosphonium surfactants have the highest cytotoxicity among silver nanodispersions stabilized by the series of ammonium and phosphonium surfactants.

scholarly journals Energetics of LOHC: Structure-Property Relationships from Network of Thermochemical Experiments and in Silico Methods

Hydrogen ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 101-121
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Riko Siewert ◽  
Aleksey A. Pimerzin
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Structure Property ◽  
Chemical Methods ◽  
Key Technology ◽  
Structure Property Relationships ◽  
Quantum Chemical Methods ◽  
Dehydrogenation Reactions ◽  
Storage Technologies ◽  
In Silico Methods

The storage of hydrogen is the key technology for a sustainable future. We developed an in silico procedure, which is based on the combination of experimental and quantum-chemical methods. This method was used to evaluate energetic parameters for hydrogenation/dehydrogenation reactions of various pyrazine derivatives as a seminal liquid organic hydrogen carriers (LOHC), that are involved in the hydrogen storage technologies. With this in silico tool, the tempo of the reliable search for suitable LOHC candidates will accelerate dramatically, leading to the design and development of efficient materials for various niche applications.

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