Techniques used to study the physiochemical properties of recycled nanomaterials

2022 ◽  
pp. 291-316
Author(s):  
Vojislav Stanić
Keyword(s):  
Physiochemical Properties

SAMPL6 Challenge Results from pKa Predictions Based on a General Gaussian Process Model

2018 ◽  
Author(s):  
Caitlin C. Bannan ◽  
David Mobley ◽  
A. Geoff Skillman
Keyword(s):  
Gaussian Process ◽  
Process Model ◽  
Molecular Graph ◽  
Gaussian Process Regression ◽  
Ionization State ◽  
Training Set ◽  
Physiochemical Properties ◽  
Quantile Plots ◽  
Physical And Chemical ◽  
Good Agreement

<div>A variety of fields would benefit from accurate pK<sub>a</sub> predictions, especially drug design due to the affect a change in ionization state can have on a molecules physiochemical properties.</div><div>Participants in the recent SAMPL6 blind challenge were asked to submit predictions for microscopic and macroscopic pK<sub>a</sub>s of 24 drug like small molecules.</div><div>We recently built a general model for predicting pK<sub>a</sub>s using a Gaussian process regression trained using physical and chemical features of each ionizable group.</div><div>Our pipeline takes a molecular graph and uses the OpenEye Toolkits to calculate features describing the removal of a proton.</div><div>These features are fed into a Scikit-learn Gaussian process to predict microscopic pK<sub>a</sub>s which are then used to analytically determine macroscopic pK<sub>a</sub>s.</div><div>Our Gaussian process is trained on a set of 2,700 macroscopic pK<sub>a</sub>s from monoprotic and select diprotic molecules.</div><div>Here, we share our results for microscopic and macroscopic predictions in the SAMPL6 challenge.</div><div>Overall, we ranked in the middle of the pack compared to other participants, but our fairly good agreement with experiment is still promising considering the challenge molecules are chemically diverse and often polyprotic while our training set is predominately monoprotic.</div><div>Of particular importance to us when building this model was to include an uncertainty estimate based on the chemistry of the molecule that would reflect the likely accuracy of our prediction. </div><div>Our model reports large uncertainties for the molecules that appear to have chemistry outside our domain of applicability, along with good agreement in quantile-quantile plots, indicating it can predict its own accuracy.</div><div>The challenge highlighted a variety of means to improve our model, including adding more polyprotic molecules to our training set and more carefully considering what functional groups we do or do not identify as ionizable. </div>

Physiochemical properties and antioxidant potential of Persea Americana seed oil

2019 ◽  
Author(s):  
Chem Int
Keyword(s):  
Seed Oil ◽  
Antioxidant Activities ◽  
Radical Scavenging ◽  
Reducing Power ◽  
Acid Value ◽  
Persea Americana ◽  
Antioxidant Potential ◽  
Physiochemical Properties ◽  
Physiochemical Parameters ◽  
Ic50 Value

Oil extracted from Persea Americana seed was assayed for its physiochemical properties and antioxidant potential using various standard methods. The oil content of the seed was found to be &lt; 10%. Brownish-red color oil was liquid at room temperature, with specific gravity of 0.91±0.02 g/mL. Other physiochemical parameters determined were; acid value (4.51±0.08 mgKOH/g), %FFA (2.26±0.08), peroxide value (2.40±0.57 mgO2/Kg), ester value (31.26±0.03 mgKOH/g), saponification value (35.76±0.07 mgKOH/g) and iodine value (23.5±0.07). The results of the antioxidant activities of the seed oil showed that the flavonoid content (80.00±1.41 mgQE/g) was ~10 folds higher than the phenolic content (8.27±0.06 mgGAE/g). The DPPH radical scavenging value was found to be 51.54±0.25% with an IC50 value of 4.68±0.02 mg/mL and reducing power with an average absorbance of 0.85±0.01 and an IC50 value of 0.001±0.02 mg/mL. Gallic acid showed better antioxidant activities than the oil studied. The results obtained in this study showed that Persea Americana seed oil has nutritional, industrial as well as medicinal potentials.

Physiochemical Properties of Germinated Brown Rice

2012 ◽  
Vol 41 (7) ◽  
pp. 963-969 ◽  
Author(s):  
Sea-Kwan Oh ◽  
Jeong-Heui Lee ◽  
Mi-Ra Yoon ◽  
Dae-Jung Kim ◽  
Dong-Hyen Lee ◽  
...  
Keyword(s):  
Brown Rice ◽  
Germinated Brown Rice ◽  
Physiochemical Properties

Biological Activities and Physiochemical Properties of Gangwon-do Endemic Makjang Products

2015 ◽  
Vol 44 (6) ◽  
pp. 862-873 ◽  
Author(s):  
Byoung-Mok Kim ◽  
Jee-Hee Jung ◽  
Ji-Hoon Lim ◽  
Min-Jeong Jung ◽  
Jae-Whung Jeong ◽  
...  
Keyword(s):  
Biological Activities ◽  
Physiochemical Properties

Alzheimer’s Disease Targeted Nano-Based Drug Delivery Systems

2020 ◽  
Vol 21 (7) ◽  
pp. 628-646
Author(s):  
Gülcem Altinoglu ◽  
Terin Adali
Keyword(s):  
Alzheimer’S Disease ◽  
Drug Delivery ◽  
Alzheimer's Disease ◽  
Neurological Diseases ◽  
Sustained Drug Release ◽  
Physiochemical Properties ◽  
Conventional Drug ◽  
Health Care Burden ◽  
The Central Nervous System ◽  
Effective Drugs

Alzheimer’s disease (AD) is the most common neurodegenerative disease, and is part of a massive and growing health care burden that is destroying the cognitive function of more than 50 million individuals worldwide. Today, therapeutic options are limited to approaches with mild symptomatic benefits. The failure in developing effective drugs is attributed to, but not limited to the highly heterogeneous nature of AD with multiple underlying hypotheses and multifactorial pathology. In addition, targeted drug delivery to the central nervous system (CNS), for the diagnosis and therapy of neurological diseases like AD, is restricted by the challenges posed by blood-brain interfaces surrounding the CNS, limiting the bioavailability of therapeutics. Research done over the last decade has focused on developing new strategies to overcome these limitations and successfully deliver drugs to the CNS. Nanoparticles, that are capable of encapsulating drugs with sustained drug release profiles and adjustable physiochemical properties, can cross the protective barriers surrounding the CNS. Thus, nanotechnology offers new hope for AD treatment as a strong alternative to conventional drug delivery mechanisms. In this review, the potential application of nanoparticle based approaches in Alzheimer’s disease and their implications in therapy is discussed.

Computational Analysis of Therapeutic Enzyme Uricase from Different Source Organisms

2020 ◽  
Vol 17 (1) ◽  
pp. 59-77
Author(s):  
Anand Kumar Nelapati ◽  
JagadeeshBabu PonnanEttiyappan
Keyword(s):  
Uric Acid ◽  
Amino Acid ◽  
Sequence Alignment ◽  
Multiple Sequence Alignment ◽  
Protein Sequences ◽  
Amino Acid Sequences ◽  
Amino Acid Residues ◽  
Multiple Sequence ◽  
Physiochemical Properties ◽  
Pharmaceutical Industries

Background:Hyperuricemia and gout are the conditions, which is a response of accumulation of uric acid in the blood and urine. Uric acid is the product of purine metabolic pathway in humans. Uricase is a therapeutic enzyme that can enzymatically reduces the concentration of uric acid in serum and urine into more a soluble allantoin. Uricases are widely available in several sources like bacteria, fungi, yeast, plants and animals.Objective:The present study is aimed at elucidating the structure and physiochemical properties of uricase by insilico analysis.Methods:A total number of sixty amino acid sequences of uricase belongs to different sources were obtained from NCBI and different analysis like Multiple Sequence Alignment (MSA), homology search, phylogenetic relation, motif search, domain architecture and physiochemical properties including pI, EC, Ai, Ii, and were performed.Results:Multiple sequence alignment of all the selected protein sequences has exhibited distinct difference between bacterial, fungal, plant and animal sources based on the position-specific existence of conserved amino acid residues. The maximum homology of all the selected protein sequences is between 51-388. In singular category, homology is between 16-337 for bacterial uricase, 14-339 for fungal uricase, 12-317 for plants uricase, and 37-361 for animals uricase. The phylogenetic tree constructed based on the amino acid sequences disclosed clusters indicating that uricase is from different source. The physiochemical features revealed that the uricase amino acid residues are in between 300- 338 with a molecular weight as 33-39kDa and theoretical pI ranging from 4.95-8.88. The amino acid composition results showed that valine amino acid has a high average frequency of 8.79 percentage compared to different amino acids in all analyzed species.Conclusion:In the area of bioinformatics field, this work might be informative and a stepping-stone to other researchers to get an idea about the physicochemical features, evolutionary history and structural motifs of uricase that can be widely used in biotechnological and pharmaceutical industries. Therefore, the proposed in silico analysis can be considered for protein engineering work, as well as for gout therapy.

Fireworks: How to Simulate the Manufacture and Operation in the Atmosphere with the Substitution of Ultrasonic Spray Pyrolysis

2018 ◽  
Vol 15 (2) ◽  
pp. 147-156
Author(s):  
Rebeka Rudolf ◽  
Urban Ferčec ◽  
Mohammed Shariq
Keyword(s):  
Spray Pyrolysis ◽  
Final Section ◽  
Web Of Science ◽  
Raw Materials ◽  
Ultrasonic Spray Pyrolysis ◽  
Physiochemical Properties ◽  
Physical Size ◽  
Respiratory Problems ◽  
Ultrasonic Spray ◽  
Temperature Ranges

Background: This review provides a closer look at recent work in the field of fireworks manufacture, which could see the replacement of micron-sized particles with their nano-scaled counterparts. Moreover, we also discuss micron-sized particles as well as nanoparticles (NPs) from K, Fe, Al, Ti, Ba, etc., that are produced in the atmosphere as a result of these fireworks. One of the possible technological substitutes for fireworks is presented in detail, i.e., the use of ultrasonic spray pyrolysis (USP) technology. Method: We searched Google, Web of Science and PubMed for a literature survey of fireworks and their products: firecrackers, micron-sized and nanoparticles. Moreover, we used some of our own knowledge and experimental data to strengthen the possibility of simulating the synthesis of firework products on the laboratory scale. Results: The use of nano reactants and oxidisers has seen a substantial increase in the sound efficiency and a decrease in the amount of chemicals used, making fireworks more eco-friendly. The application of Al- and Ti-based nano flash powder in the size range from 35 nm to 50 μm resulted in a significant improvement in the ignition properties of the fireworks. Under changing aerodynamic conditions, it is difficult to collect them as samples for real-time monitoring, needed for their characterization or the testing of their harmfulness under laboratory conditions. As a result, NPs below 100 nm in the surroundings could be easily inhaled into the lungs and cause more pulmonary and respiratory problems than micron-sized particles. USP produces nanoparticles in the laboratory that could replace the conventional micron-sized firecracker raw materials, or nanoparticles that are similar to those formed by fireworks. It will also help to identify the physiochemical properties of the airborne particulates in order to understand and evaluate their impact. </P><P> This review could be valuable for a controlled economic synthesis through USP, and in the use of nanopowders in pyrotechnology that could reduce pollution to a great extent, thus contributing to the growth and good practise of the fireworks industry. With respect to the USP synthesis, we have also discussed in detail the physical (size, shape) and chemical (composition) characteristics of Al2O3 and TiO2 NPs from different precursors and their temperature ranges. An in-depth explanation for a comparative analysis for the formation mechanism of nanoparticles through both fireworks and USP is presented in the final section. We can produce nanoparticles in the laboratory with ultrasonic spray pyrolysis that have similar properties to those produced from fireworks and can then be used for further testing.

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