Simulation of Crystallization of Biominerals

2018 ◽  
Vol 48 (1) ◽  
pp. 327-352 ◽  
Author(s):  
Raffaella Demichelis ◽  
Alicia Schuitemaker ◽  
Natalya A. Garcia ◽  
Katarzyna B. Koziara ◽  
Marco De La Pierre ◽  
...  
Keyword(s):  
Calcium Carbonate ◽  
Computer Modeling ◽  
Computational Methods ◽  
Vital Role ◽  
Biologically Active ◽  
Aqueous Environment ◽  
General Overview ◽  
Particle Stability ◽  
Forms Of Life

Biominerals are crucial materials that play a vital role in many forms of life. Understanding the various steps through which ions in aqueous environment associate to form increasingly structured particles that eventually transform into the final crystalline or amorphous poly(a)morph in the presence of biologically active molecules is therefore of great significance. In this context, computer modeling is now able to provide an accurate atomistic picture of the dynamics and thermodynamics of possible association events in solution, as well as to make predictions as to particle stability and possible alternative nucleation pathways, as a complement to experiment. This review provides a general overview of the most significant computational methods and of their achievements in this field, with a focus on calcium carbonate as the most abundant biomineral.

scholarly journals Uncovering Prospective Role and Applications of Existing and New Nutraceuticals from Bacterial, Fungal, Algal and Cyanobacterial, and Plant Sources

2021 ◽  
Vol 13 (7) ◽  
pp. 3671
Author(s):  
Jameel R. Al-Obaidi ◽  
Khalid H. Alobaidi ◽  
Bilal Salim Al-Taie ◽  
David Hong-Sheng Wee ◽  
Hasnain Hussain ◽  
...  
Keyword(s):  
Human Health ◽  
Well Being ◽  
Vital Role ◽  
Biologically Active ◽  
Future Perspective ◽  
The Public ◽  
Biological Sources ◽  
Pharmaceutical Properties ◽  
Plant Sources ◽  
Health And Well Being

Nutraceuticals are a category of products more often associated with food but having pharmaceuticals property and characteristics. However, there is still no internationally accepted concept of these food-pharmaceutical properties, and their interpretation can differ from country to country. Nutraceuticals are used as part of dietary supplements in most countries. They can be phytochemicals which are biologically active and have health benefits. These can be supplied as a supplement and/or as a functional food to the customer. For human health and longevity, these materials are likely to play a vital role. Consumption of these items is typical without a therapeutic prescription and/or supervision by the vast majority of the public. The development of nutraceuticals can be achieved through many bioresources and organisms. This review article will discuss the current research on nutraceuticals from different biological sources and their potential use as an agent for improving human health and well-being, as well as the gaps and future perspective of research related to nutraceutical development.

scholarly journals Cyclic cis-1,3-Diamines Derived from Bicyclic Hydrazines: Synthesis and Applications

Synlett ◽  
2020 ◽  
Author(s):  
Erica Benedetti ◽  
Laurent Micouin ◽  
Claire Fleurisson
Keyword(s):  
Bond Cleavage ◽  
Building Blocks ◽  
Biologically Active Compounds ◽  
Biologically Active ◽  
Chemical Similarity ◽  
Active Compounds ◽  
General Overview ◽  
Biological Interest ◽  
Potential Applications ◽  
Rna Binders

AbstractCyclic cis-1,3-diamines are versatile building blocks frequently found in natural molecules or biologically active compounds. In comparison with widely studied 1,2-diamines, and despite their chemical similarity, 1,3-diamines have been investigated less intensively probably because of a lack of general synthetic procedures giving access to these compounds with good levels of chemo-, regio-, and stereocontrol. In this Account we will give a general overview of the biological interest of cyclic cis-1,3-diamines. We will then describe the synthesis and potential applications of these compounds with a particular focus on the work realized in our laboratory.1 Introduction2 Biological Relevance of the cis-1,3-Diamine Motif3 Classical Synthetic Strategies towards cis-1,3-Diamines4 N–N Bond Cleavage of Bicyclic Hydrazines: A Versatile Method to Access cis-1,3-Diamines4.1 Preparation of Five-Membered Cyclic cis-1,3-Diamino Alcohols4.2 Access to Fluorinated 1,3-cis-Diaminocyclopentanes4.3 Synthesis of cis-1,3-Diaminocyclohexitols4.4 Formation of Cyclic cis-3,5-Diaminopiperidines5 Applications of Cyclic cis-1,3-Diamines5.1 Small-Molecular RNA Binders5.2 Fluorinated 1,3-Diamino Cyclopentanes as NMR Probes6 Concluding Remarks

scholarly journals A Mini-review of the Computational Methods Used in Identifying RNA 5- Methylcytosine Sites

2020 ◽  
Vol 21 (1) ◽  
pp. 3-10 ◽  
Author(s):  
Jianwei Li ◽  
Yan Huang ◽  
Yuan Zhou
Keyword(s):  
Computational Model ◽  
Computational Methods ◽  
Experimental Methods ◽  
Rna Metabolism ◽  
Vital Role ◽  
Accurate Localization ◽  
Growing Body ◽  
Tissue Cells

RNA 5-methylcytosine (m5C) is one of the pillars of post-transcriptional modification (PTCM). A growing body of evidence suggests that m5C plays a vital role in RNA metabolism. Accurate localization of RNA m5C sites in tissue cells is the premise and basis for the in-depth understanding of the functions of m5C. However, the main experimental methods of detecting m5C sites are limited to varying degrees. Establishing a computational model to predict modification sites is an excellent complement to wet experiments for identifying m5C sites. In this review, we summarized some available m5C predictors and discussed the characteristics of these methods.

scholarly journals Influence of immunological nutrition on treatment of patients with oncological profile

2018 ◽  
Vol 1 (1) ◽  
pp. 19-24
Author(s):  
M. O. Katrichenko ◽  
I. I. Lisnyi
Keyword(s):  
Immune Response ◽  
Immune System ◽  
Clinical Studies ◽  
Animal Studies ◽  
Immune Cell ◽  
Laboratory Data ◽  
Vital Role ◽  
Biologically Active ◽  
Protective Effects ◽  
Immunological Reactions

In the reviewed article, we consider epidemiological and laboratory data that confirm the protective effects of biologically active nutrients in our diet for various diseases. Along with various factors such as alcohol, smoking, nutrition plays a vital role in influencing the patient’s immune response by transforming cells or by preventing, or acceleration of malignancy. Many data suggest that immunoactive nutrients control inflammatory and precancerous reactions in immune cells. Immunoprophylaxis is usually associated with modulation of the immune response when inflamed, thereby improving clinical outcomes. Different nutrients, including glutamine, arginine, vitamins, minerals and long-chain fatty acids, are important components of immunological nutrition. Clinical studies associated with these substances show different results with minimal effect. However, some studies have shown that these nutrients may have immunomodulatory effects that can reduce the risk of developing cancer. Pre-clinical studies claim that most of these nutrients have a positive effect in the complex treatment of cancer patients. In this article, we will consider the effect of the above nutrients on the immune system in patients of oncologic profile. Recent evidences suggest that immunological nutrition plays an important role in the development of cancer and its progression. Data from animal studies have clearly shown that the use of immunomodulatory nutrients isolated from food, by launching a cascade of immunological reactions, can detect and eliminate the tumor. Although the technology has evolved to such an extent that we can study each individual cytokine or function of the immune cell, it is difficult to demonstrate the powerful role of the immune system in preventing or treating cancer due to the complexity of the tumor cell or heterogeneity in different patients' populations. However, the study sheds light on interactions in immune responses and cancer development, prevention and therapeutic strategies that involve modulation through biologically active agents.

scholarly journals Influence of the shaper parameters on the characteristics of acceleration pulses reproduced by mechatronic shock machines

2021 ◽  
Vol 326 ◽  
pp. 00004
Author(s):  
Denis Shtreker ◽  
Mikhail Polishchuck ◽  
Arkadii Popov
Keyword(s):  
Computer Modeling ◽  
Computational Methods ◽  
Elastic Force ◽  
Shock Pulse ◽  
Pulse Shaper ◽  
Pulse Parameters ◽  
Acceleration Pulse ◽  
Peak Value

In this paper the influence of the shaper parameters on the characteristics of acceleration pulses (peak value and duration) reproduced on mechatronic shock machines is analyzed. A comparison of the acceleration pulses obtained experimentally and by computational methods is presented. Recommendations for clarifying the requirements for methodological calculations of pulse parameters are given. The dependence of the elastic force of the shock pulse shaper on its deformation is presented. The influence of this characteristic on the peak value and duration of the acceleration pulse is estimated. The influence of the height of the shaper on the parameters of the acceleration pulses is analyzed. The concept of a device that allows you to automatically change the height of the shaper to obtain a wider range of acceleration pulses is presented. The interaction of the shock table with the shaper by means of computer modeling is modelled. Conclusions about the dependences of the duration and peak value of the acceleration pulses on the parameters of the shaper (stiffness and height) are drawn. Recommendations for selecting the parameters of the shaper to obtain acceleration pulses with the desired parameters are given.

scholarly journals Current view on the assessment of antioxidant and antiradical activities: A mini review

2021 ◽  
Vol 854 (1) ◽  
pp. 012048
Author(s):  
N V Kupaeva ◽  
E A Kotenkova
Keyword(s):  
Antioxidant Activity ◽  
Computational Methods ◽  
Density Functional ◽  
Antiradical Activity ◽  
Antioxidant Properties ◽  
Mechanisms Of Action ◽  
Biologically Active ◽  
Laboratory Animals ◽  
Current View ◽  
Dissociation Enthalpy

Abstract The main problems in assessing the antioxidant properties of plant biologically active compounds are discussed in this review. Antioxidant potential should be considered as a combination of antioxidant and antiradical activities, since antiradical activity is part of the antioxidant activity and does not always coincide with antioxidant activity. The mechanisms of action and the existing experimental and computational methods for their evaluation were reviewed. Methods like FRAP, CUPRAC etc. could be used for assessment of antioxidant activity of plant compounds, but it is necessary to perform studies on cell cultures or laboratory animals in order to determine mechanisms of action on the antioxidant system of a living organism. The current methodological approaches for studying antiradical activity and its mechanisms include experimental methods such as DPPH, ABTS and ORAC, and computational methods based on density functional theory. The main thermodynamic parameters for evaluating antiradical mechanisms (HAT, SET-PT and SPLET) are the bond dissociation enthalpy, ionization potential, proton dissociation enthalpy, proton affinity, and electron transfer enthalpy, among others. The existing approaches for determining the antiradical mechanisms of antioxidants are quite informative, but can still cannot predict or determine by in vitro methods the antioxidant mechanism of these compounds in organisms consisting of many complex individual systems.

scholarly journals Voltammetric Characterization of the Behavior of Biologically Active Compound Enoxil in Various Media

2011 ◽  
Vol 6 (1) ◽  
pp. 62-68
Author(s):  
Gheorghe Nemţoi ◽  
Tudor Lupaşcu ◽  
Alexandra Ciomaga ◽  
Alexandru Cecal
Keyword(s):  
Sodium Perchlorate ◽  
Reduction Process ◽  
Oxidation Potential ◽  
Biologically Active ◽  
Aqueous Environment ◽  
Cathodic Current ◽  
Oxidation Reduction ◽  
Complex Preparation

This paper presents the results of scientific research related to the electrochemical behavior of the complex preparation Enoxil. It was established that the oxidation-reduction process of Enoxil is quasireversible. The reactivity of Enoxil obtained from alcohol soluble enotannins is more pronounced, compared to that obtained from standard enotannins. The dependence of cathodic current intensity on Enoxil concentration is linear. This can be used to establish Enoxil concentration in solution. Cyclic voltamograms were used to establish reduction and oxidation potential and the formal redox potential on platinum electrode in sodium perchlorate aqueous environment. These features can be used for identification and determination of Enoxil in pharmaceuticals.

scholarly journals Modular and stereoselective synthesis of tetrasubstituted vinyl sulfides leading to a library of AIEgens

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Xun-Shen Liu ◽  
Zhiqiong Tang ◽  
Zhiming Li ◽  
Mingjia Li ◽  
Lin Xu ◽  
...  
Keyword(s):  
Sulfur Atom ◽  
Density Functional ◽  
Stereoselective Synthesis ◽  
Photophysical Properties ◽  
Density Functional Theory Calculation ◽  
Vital Role ◽  
Biologically Active ◽  
Vinyl Sulfides ◽  
Emission Effect ◽  
Diazo Carbonyl Compounds

AbstractTetraarylethylenes exhibit intriguing photophysical properties and sulfur atom frequently play a vital role in organic photoelectric materials and biologically active compounds. Tetrasubstituted vinyl sulfides, which include both sulfur atom and tetrasubstituted alkenes motifs, might be a suitable skeleton for the discovery of the new material molecules and drug with unique functions and properties. However, how to modular synthesis these kinds of compounds is still challenging. Herein, a chemo- and stereo-selective Rh(II)-catalyzed [1,4]-acyl rearrangements of α-diazo carbonyl compounds and thioesters has been developed, providing a modular strategy to a library of 63 tetrasubstituted vinyl sulfides. In this transformation, the yield is up to 95% and the turnover number is up to 3650. The mechanism of this reaction is investigated by combining experiments and density functional theory calculation. Moreover, the “aggregation-induced emission” effect of tetrasubstituted vinyl sulfides were also investigated, which might useful in functional material, biological imaging and chemicalnsing via structural modification.

scholarly journals Synthesis, Structural Characterization and Study of Biological Activity of Hydrazine Derivatives

2017 ◽  
Vol 14 (2) ◽  
pp. 190-193 ◽  
Author(s):  
POONAM GOKLANI ◽  
ANIL GUPTA
Keyword(s):  
Biological Activity ◽  
Mass Spectra ◽  
Vital Role ◽  
Biologically Active ◽  
Antitumor Activities ◽  
Antibacterial Screening ◽  
Heterocyclic Moiety ◽  
Screening In Vitro

Hydrazide-hydrazone derivatives play vital role in development of various pharmacological activities such as anti-tubercular, antiproliferative and antitumor activities. Some novel biologically active Hydrazide derivatives substituted with heterocyclic moiety have been synthesized. All the synthesized compounds structures were confirmed by IR, NMR and Mass spectra. Synthesized compounds were subjected to antibacterial screening in vitro and biological activity in vivo.

2-Pyrazolines as Biologically Active and Fluorescent Agents, An Overview

2019 ◽  
Vol 18 (10) ◽  
pp. 1366-1385 ◽  
Author(s):  
Pramod Singh ◽  
Jitendra Singh ◽  
Geeta J. Pant ◽  
Mohan S.M. Rawat
Keyword(s):  
Biological Activities ◽  
Vital Role ◽  
Biologically Active ◽  
Pharmacological Properties ◽  
Research Groups ◽  
Fluorescent Properties ◽  
Preparation Methods ◽  
Synthetic Fibers ◽  
Hole Transporting ◽  
Hole Transporting Materials

Nitrogen-containing five-membered heterocyclics play a vital role in pharmaceuticals as well as medicinal chemistry. Pyrazolines play a significant role among other heterocycles because of their therapeutic and pharmacological properties. 2-Pyrazolines displayed a wide variety of biological activities such as anticancer, antiepileptic, anti-aids, antimalarial, insecticidal, antitubercular, etc. and they are used as pesticides, herbicides, fungicides and also used in agrochemical research and analytical chemistry. 2-Pyrazolines are well-known brightening agents used in chemosensor. They have excellent fluorescent properties and are widely used in synthetic fibers, dyes, photography and hole transporting materials. A number of preparation methods of pyrazolines have also been investigated by several research groups. In this review, most of the synthesized and reported nitrogen-containing five-membered heterocycles including 2-pyrazolines, their pharmaceutical evaluation and structure-reactivity are discussed.

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