Kinds Of Molecules Research Articles

Structural modulation of insulin by hydrophobic and hydrophilic molecules.

In the bloodstream, insulin interacts with various kinds of molecules, which can alter its structure and modulate its function. In this work, we have synthesized two molecules having extremely hydrophilic and hydrophobic side chains. The effects of hydrophilic and hydrophobic molecules on the binding with insulin have been investigated through a multi-spectroscopic approach. We found that hydrophilic molecules have a slightly higher binding affinity towards insulin. Insulin can bind with the hydrophilic molecules as it binds glucose. The high insulin binding affinity of a hydrophobic molecule indicates its dual nature. The hydrophobic molecule binds at the hydrophobic pocket of the insulin surface, where hydrophilic molecules interact at the polar surface of the insulin. Such binding with the hydrophobic molecule perturbs strongly the secondary structure of the insulin much more in comparison to hydrophilic molecules. Therefore, the stability of insulin decreases in the presence of hydrophobic molecules.

Zwitterionic Sulfhydryl Sulfobetaine Stabilized Platinum Nanoparticles for Enhanced Dopamine Detection and Antitumor Ability.

Herein, three kinds of molecules were used to modify the surface of platinum nanoparticles (Pt NPs) to tune their surface charge. Zwitterionic thiol-functionalized sulfobetaine (SH-SB) stabilized Pt NPs (SH-SB/Pt NPs) had the highest oxidase activity and peroxidase activity in the prepared platinum nanozymes due to the generation of reactive oxygen species. In addition, a colorimetric dopamine detection method was established based on the peroxidase activity of SH-SB/Pt NPs. This method had a wide range (0-120 μM), a low detection limit (0.244 μM), and high specificity. More importantly, SH-SB/Pt NPs displayed little hemolysis and good stability in the presence of proteins. SH-SB/Pt NPs demonstrated high cytotoxicity in vitro and good antitumor ability in vivo, which was attributed to the photothermal conversion ability of SH-SB/Pt NPs and the generation of reactive oxygen species in the acidic environment. The surface modification of nanozymes using zwitterionic molecules opens a new method to improve the catalytic activity and antitumor ability of nanozymes.

Theoretical Models, Preparation, Characterization and Applications of Cyanine J-Aggregates: A Minireview.

Cyanines are one of the few kinds of molecules whose absorbance and emission can be shifted in a broad spectral range from the ultraviolet to the near infrared. They can easily transform into J-aggregates with narrow absorption and emission peaks, along with a redshift in their spectra. This mini-review presents cyanine dyes and their J-aggregates and discusses their structure and spectral properties that illustrate their specificities. We summarize the theoretical and experimental state of the art on cyanine J-aggregates and their applications, also laying the groundwork for cyanine J-aggregates synthesis and characterization methods.

A Meta Analysis of Different Herbs (Leaves, Roots, Stems) Used in Treatment of Cancer Cells

The initial step in the progression of cancer is the deformation of normal cells, which is caused by mutations in the DNA of the cell. This abnormal cell, during the process of it’s asexual reproduction, acquires invasion characteristics and causes alterations in the tissues that are around it, while at the same time ignoring signals linked to the regulation of cell growth that are present in its immediate environment. It would appear that a significant number of the chemical compounds that are created by plants do not play any direct role in the growth of plants. These kinds of molecules are referred to by the phrase "secondary metabolite," which is short for "secondary metabolites." Essential components include alkaloids, terpenoids, flavonoids, pigments, and tannins. Secondary metabolites are responsible for a wide variety of biological effects, including those on hematopoietic cells, lipids, and the cardiovascular system. Other biological effects can also be linked to secondary metabolites.

Preparation of iron porphyrin/calix[8]arene/graphene ternary composites based on molecular recognition function and their dopamine electrochemical sensing properties

<p indent="0mm">In this paper, tetrabiphenylporphyrin iron (FeTBPP) with electrocatalytic activity and <italic>p</italic>-<italic>tert</italic>-butyl calix[8]arene (C[8]A) with specific molecular recognition functions were self-assembled onto highly conductive graphene oxide (GO) by interfacial self-assembled method to obtain FeTBPP/C[8]A/GO composite film. The structural characterization for the composite film showed that the FeTBPP grew on the conjugated plane of GO by π-π interaction, while C[8]A molecules combined with GO by the hydrogen bond. These ensure good dispersion of the two kinds of molecules on the GO template. Compared with the single component films of the two kinds of molecules, the composite films have significantly improved surface morphology and higher conductivity. The electrochemical test showed that the response current is linear with dopamine (DA) concentration, with a wide detection range of 0.1–1000 μM, high sensitivity of 17.6 μA/mmol and LOD of 25.6 nM. More importantly, depending on the anchoring and dispersing effects of GO on FeTBPP and C[8]A, the detection of DA by composite electrode has high stability, reproducibility and selectivity. The sensor was applied to human urine and serum samples, and the highly sensitive detection of DA was successfully realized.

Discovery of potent immune-modulating molecule taccaoside A against cancers from structures-active relationships of natural steroidal saponins

BackgroundIn recent years, the T-cell therapy and immune checkpoint inhibitors toward CTLA-4 and PD-1/PD-L1 axis antibody therapy have acquired encouraging success. However, most of patients were still not benefited with lots of troubles, such as low penetration of tissues/cells, strong immunogenicity and cytokine release syndrome, and long manufacturing process and expensive costs. By contrast, the immune-modulating small molecules possessed natural advantages to overcome these obstacles and might achieve greater success. PurposeExploring the potent immune-modulating natural small molecules and revealing what kinds of molecules or structures with the immunomodulatory activity against cancers. MethodsA novel non-cytotoxic T-cell immunomodulating screening model was used to identify the cytotoxic/selective/immunomodulatory bioactivity for 148 natural steroidal saponins. The structure-activity relationships (SARs) research was used to reveal the key groups for immunomodulation/cytotoxicity/selectivity. The negative selection was used to isolate and purify the T-cell. The cell viability assay was used to measure the anti-cancer effect in vitro. The ELISA assay was used to detect the cytokines for IL-1β, IL-6, TNF-α, IFN-γ, IL-12, perforin and granzyme B (GZMB). The western blotting assay was used to research the immunomodulatory mechanism. The siRNA knockdown was used to generate the IFN-γ resistant melanoma cells. The NOG immune-deficient mice were used to evaluate the anti-tumor efficacy in vivo. The peripheral blood samples from 10 cancer patients were used to detect the broad population anti-tumor efficacy. ResultsIt was reported that the correlation among structures and immunomodulation/ cytotoxicity/selectivity, in which opening ring-F with 26-O-glucopyranosyl, disaccharide and trisaccharide chains at C-3, steric hindrance and polarity of C-22 were key immunomodulatory groups. Moreover, taccaoside A was identified as the most potent candidate against cancer cells, including non-small cell lung cancer, triple negative breast cancer, and the IFN-γ resistant melanoma, partly through enhancing T lymphocyte mTORC1-Blimp-1 signal to secrete GZMB. Besides, 10 patients derived T-cell also would be modulated against cancer cells in vitro. Moreover, the overall survival was great extended (>140 days vs 93 days) with nearly 100% tumor burden disappearance (0 mm3vs 1006 ± 79.5 mm3) in mice. ConclusionThis work demonstrated one possibility for this concerned purpose, and identified a potent immune-modulating natural molecule taccaoside A, which might contribute to cancer immunotherapy in future.

The mechanisms and molecular properties about isomerization of resin acids, synthesis of acrylopimaric acid based on density functional theory calculation

AbstractAcrylopimaric acid is considered a possible substitute for petroleum‐based polymeric monomers. Resin acids were isomerized to form levopimaric acid(4), which reacted with acrylic acid to synthesize isomers of acrylopimaric acid. Density functional theory calculations were carried out to investigate the reaction mechanisms with seven reaction paths. In terms of dynamics, the energy barrier in the isomerization of palustric acid(2) to levopimaric acid(4) was the lowest, whereas the highest energy barrier was the isomerization of neoabietic acid(3) to levopimaric acid(4). The addition reaction of levopimaric acid(4) and acrylic acid(5) to acrylopimaric acid c(8) was the optimal reaction path dynamically. However, the energy of acrylopimaric acid c(8) was higher than that of acrylopimaric acid d(9). Highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO–LUMO) were analyzed for eight kinds of molecules. For acylpyimaric acid, the nonplanar six‐memed ring and the C–C double bonds were easily attacked by nucleophile, whereas the nonplanar six‐memed ring and the carboxyl group are easily reacted with electrophiles. The electrostatic surface potential were analyzed for molecules.

LncRNA PITPNA-AS1/miR-223-3p/PTN axis regulates malignant progression and stemness in lung squamous cell carcinoma.

BackgroundLong noncoding RNAs (lncRNAs) are a kind of molecule that cannot code proteins, and their expression is dysregulated in diversified cancers. LncRNA PITPNA‐AS1 has been shown to act as a tumor promoter in a variety of malignancies, but its function and regulatory mechanisms in lung squamous cell carcinoma (LUSC) are yet unknown.MethodsThe mRNA and protein expression of genes were examined by RT‐qPCR, western blot, and IHC assay. The cell proliferation, migration, invasion, and stemness were detected through CCK‐8, colony formation, Transwell and spheroid formation assays. The CD44+ and CD166+‐positive cells were detected through flow cytometry. The binding ability among genes through luciferase reporter and RNA pull‐down assays. The tumor growth was detected through in vivo nude mice assay.ResultsThe lncRNA PITPNA‐AS1 had increased expression in LUSC and was linked to a poor prognosis. In LUSC, PITPNA‐AS1 also enhanced cell proliferation, migration, invasion, and stemness. This mechanistic investigation showed that PITPNA‐AS1 absorbed miR‐223‐3p and that miR‐223‐3p targeted PTN. MiR‐223‐3p inhibition or PTN overexpression might reverse the inhibitory effects of PITPNA‐AS1 suppression on LUSC progression, as demonstrated by rescue experiments. In addition, the PITPNA‐AS1/miR‐223‐3p/PTN axis accelerated tumor development in vivo.ConclusionsIt is the first time we investigated the potential role and ceRNA regulatory mechanism of PITPNA‐AS1 in LUSC. The data disclosed that PITPNA‐AS1 upregulated PTN through sponging miR‐223‐3p to enhance the onset and progression of LUSC. These findings suggested the ceRNA axis may serve as a promising therapeutic biomarker for LUSC patients.

Pharmacological Treatment of Acute Psychiatric Symptoms in COVID-19 Patients: A Systematic Review and a Case Series.

Delirium and psychomotor agitation are relevant clinical conditions that may develop during COVID-19 infection, especially in intensive care unit (ICU) settings. The psychopharmacological management of these conditions is receiving increasing interest in psychiatry, considering hyperkinetic delirium as one of the most common neuropsychiatries acute consequences in COVID-19 recovery patients. However, there are no actual internationally validated guidelines about this topic, due to the relatively newly introduced clinical condition; in addition, a standardized psychopharmacologic treatment of these cases is a complex goal to achieve due to the risk of both drug–drug interactions and the vulnerable conditions of those patients. The aim of this systematic review and case series is to evaluate and gather the scientific evidence on pharmacologic handling during delirium in COVID-19 patients to provide practical recommendations on the optimal management of psychotropic medication in these kinds of patients. The electronic databases PubMed, Embase and Web of Science were reviewed to identify studies, in accordance with the PRISMA guidelines. At the end of the selection process, a total of 21 studies (n = 2063) were included. We also collected a case series of acute psychomotor agitation in COVID-19 patients hospitalized in ICU. Our results showed how the symptom-based choice of the psychotropic medication is crucial, and even most of the psychotropic drug classes showed good safety, one must not underestimate the possible drug interactions and also the possible decrease in vital functions which need to be strictly monitored especially during treatment with some kinds of molecules. We believe that the evidence-based recommendations highlighted in the present research will enhance the current knowledge and could provide better management of these patients.

Robust ΔSCF calculations with direct energy functional minimization methods and STEP for molecules and materials.

The direct energy functional minimization method using the orbital transformation (OT) scheme in the program package CP2K has been employed for Δ self-consistent field (ΔSCF) calculations. The OT method for non-uniform molecular orbitals occupations allows us to apply the ΔSCF method for various kinds of molecules and periodic systems. Vertical excitation energies of heteroaromatic molecules and condensed phase systems, such as solvated ethylene and solvated uracil obeying periodic boundary conditions, are reported using the ΔSCF method. In addition, a Re-phosphate molecule attached to the surface of anatase (TiO2) has been investigated. Additionally, we have implemented a recently proposed state-targeted energy projection ΔSCF algorithm [K. Carter-Fenk and J. M. Herbert, J. Chem. Theory Comput. 16(8), 5067-5082 (2020)] for diagonalization based SCF in CP2K. It is found that the OT scheme provides a smooth and robust SCF convergence for all investigated excitation energies and (non-)periodic systems.

Synthesis and nonlinear optical study of the hybrid salt: [C12H14N2][Fe(CN)5(NO)]⋅5H2O

The new prepared hybrid salt 1,1’-(Ethylene-1,2-diyl)dipyridinium pentacyanidonitrosoferrate(II) pentahydrate was synthesized. Then, it was characterized using different spectroscopic methods. The nonlinear optical properties of the new compound were investigated using the simple [Formula: see text]-scan technique with a CW diode laser radiation ([Formula: see text][Formula: see text]nm). Also, the [Formula: see text]-scan technique with pump/probe configuration was utilized to observe the Cross Phase Modulation (XPM) phenomena. Theoretical fit to the new experimental data was performed to calculate the third order nonlinear optical parameters including the nonlinear refractive index, which is about [Formula: see text][Formula: see text]cm2/W. This kind of molecule is considered to be promising candidate for using in future optoelectronic devices.

Metabolic Biomarkers in B-Cell Lymphomas for Early Diagnosis and Prediction, as Well as Their Influence on Prognosis and Treatment.

B-cell lymphomas exhibit a vast variety of clinical and histological characteristics that might complicate the diagnosis. Timely diagnosis is crucial, as treatments for aggressive subtypes are considered successful and frequently curative, whereas indolent B-cell lymphomas are incurable and often need several therapies. The purpose of this review is to explore the current advancements achieved in B-cell lymphomas metabolism and how these indicators help to early detect metabolic changes in B-cell lymphomas and the use of predictive biological markers in refractory or relapsed disease. Since the year 1920, the Warburg effect has been known as an integral part of metabolic reprogramming. Compared to normal cells, cancerous cells require more glucose. These cancer cells undergo aerobic glycolysis instead of oxidative phosphorylation to metabolize glucose and form lactate as an end product. With the help of these metabolic alterations, a novel biomass is generated by the formation of various precursors. An aggressive metabolic phenotype is an aerobic glycolysis that has the advantage of producing high-rate ATP and preparing the biomass for the amino acid, as well as fatty acid, synthesis needed for a rapid proliferation of cells, while aerobic glycolysis is commonly thought to be the dominant metabolism in cancer cells. Later on, many metabolic biomarkers, such as increased levels of lactate dehydrogenase (LDH), plasma lactate, and deficiency of thiamine in B-cell lymphoma patients, were discovered. Various kinds of molecules can be used as biomarkers, such as genes, proteins, or hormones, because they all refer to body health. Here, we focus only on significant metabolic biomarkers in B-cell lymphomas. In conclusion, many metabolic biomarkers have been shown to have clinical validity, but many others have not been subjected to extensive testing to demonstrate their clinical usefulness in B-cell lymphoma. Furthermore, they play an essential role in the discovery of new therapeutic targets.

The Evolution of Molecular Recognition: From Antibodies to Molecularly Imprinted Polymers (MIPs) as Artificial Counterpart.

Molecular recognition is a useful property shared by various molecules, such as antibodies, aptamers and molecularly imprinted polymers (MIPs). It allows these molecules to be potentially involved in many applications including biological and pharmaceutical research, diagnostics, theranostics, therapy and drug delivery. Antibodies, naturally produced by plasma cells, have been exploited for this purpose, but they present noticeable drawbacks, above all production cost and time. Therefore, several research studies for similar applications have been carried out about MIPs and the main studies are reported in this review. MIPs, indeed, are more versatile and cost-effective than conventional antibodies, but the lack of toxicity studies and their scarce use for practical applications, make it that further investigations on this kind of molecules need to be conducted.

Construction of Ag nanowire@Au nanoparticle nano nests with densely stacked small gaps for actively trapping molecules to realize diversity SERS detection.

Highly sensitive surface-enhanced Raman spectroscopy (SERS) sensing not only depends on an active substrate with high density of hot spots, but also depends more on whether the molecules can effectively enter the hot spot region. In this paper, a new SERS detection method based on the nano nest model is developed to autonomously capture molecules into hot spots. The nano nest is composed of silver nanowires modified with gold nanoparticles (Ag NW@Au NPs), which not only form high density hot spots between particles or particles-wires, but also have a coupled electromagnetic field enhancement effect. The SERS detection method based nano nest actively traps molecules through the capillary stage, and makes the molecules move toward densely stacked small gaps (hot spots) by capillary action. The above method has been used to detect different kinds of molecules, such as pesticide residues, adenosine triphosphate in culture medium, and antibiotic residues in aquatic products. In addition, an in situ SERS monitoring of allergic reactions was also performed using nano nests with the feature of actively trapping molecules into the hot spots. This nano nest will be able to perform a direct monitoring of biochemical reactions, and more importantly, it can provide a new scheme for SERS detection.

Multi-Molecule Field-Coupled Nanocomputing for the Implementation of a Neuron

In recent years, several alternatives have been proposed to face CMOS scaling problems. Among these, molecular Field-Coupled Nanocomputing is a paradigm that encodes information in the spatial charges distribution and promises to consume a minimal amount of power. In this technology, circuits have always been designed using the same molecule type, and logic functions are obtained through specific layouts. This work demonstrates that multi-molecule circuits, which use different kinds of molecules in the same layout, enhance the circuit features and set up a new way to conceive molecular Field-Coupled Nanocomputing. In particular, by inserting different molecules with specific characteristics into appropriate layout positions, it is possible to obtain an artificial neuron behavior using the Majority Voter layout.

In-Vitro Antioxidant Activites of Novel Synthesized Copper (II) Complexes

Introduction: The term radical is originally implied, to a portion of a molecule which cannot exist independently in nature. The Development of these radicals is driven by thermal hemolysis, high energy radiation and photolysis. Free radical attacks cause cell damage and homeostatic disruption. Targets of free radicals are all kinds of molecules in the body, such as lipids, nucleic acids and proteins are the major targets. Antioxidants are substances capable of slowing or stopping oxidation pathways that occur under the effect of reactive oxygen moieties or free atmospheric oxygen. Objectives: The main objective of the present study was to judge the advantages of the newly synthesized Copper (II) complexes in contrast to oxidative stress caused by free radicals utilizing different assays. Methods: The antioxidant ability of Cu (II) complexes were measured employing different assays including, DPPH free radical scavenging ability, ferric reducing antioxidant potential (FRAF) and total antioxidant ability assay. Results: In the DPPH scavenging potential assay, ferric reducing antioxidant potential and total antioxidant ability assay, RI-1 complex was studied to be more spectacular among the copper(II) complexes. Inhibiting ability of the complexes was RI-1 &gt; NM-3 &gt; AM-2 &gt; SR-3. The Antioxidant scavenging potential was conformed as dose dependent which increases with the increase of complex concentration. Conclusion: The Copper (II) complexes were found to have high antioxidant abilities.

Multi-stimuli-responsive fluorescence switching from a novel organic polymorphic benzoimido-benzamide derivative

A novel organic polymorphic luminogen, (Z)-N-((benzoylimino) (4-(diphenylamino)phenyl)methyl)-N-(4-fluorophenyl)benzamide (DPA-PYZ-F), has been designed and synthesized successfully by a green photo-oxidation reaction. Two polymorphs (FB and FG) based on DPA-PYZ-F with different conformations display blue and green fluorescence, respectively. The emission of the newly obtained polymorphic molecule can be switched through the response to a mechanical force, thermal stimulus and protonic acid. The photophysical property tests and single crystal structural analysis disclosed that the mechanical force stimuli-responsive behavior of the FB and FG samples originate from the change of molecular arrangement. More significantly, FT-IR spectroscopy confirmed that the conformation transition from the FG to the FB could be achieved by thermal stimulus at 430 K. Additionally, protonation−deprotonation of the benzoylimino moieties in DPA-PYZ-F induced a remarkable fluorescence on-off characteristics upon protonic acid and thermal stimulus. The multi-stimuli response performance endows the new kind of molecule with the potential as a candidate for applications in mechanical force, thermal and protonic acid sensing.

Optimization of VQE-UCC Algorithm Based on Spin State Symmetry

The accurate calculation of molecular energy spectra, a very complicated work, is of importance in many applied fields. Relying on the VQE-UCC algorithm, it is very possible to calculate the molecular energy spectrum on a noisy intermediate scale quantum computer. However, due to the limitation of the number of qubits and coherent time in quantum computers, the complexity of VQE-UCC algorithm still needs to be reduced in the simulation of macromolecules. We develop a new VQE-UCC method to calculate the ground state of the molecule according to the symmetry of the system, the complexity of which is reduced. Using this method we get the ground and excite state of four kinds of molecules. The method and the results are of great significance for the promotion of quantum chemical simulations.

Synthesis and Chiral Resolution of Twisted Carbon Nanobelts

Twisted carbon nanobelts could display persistent chirality, which is desirable for material applications, but their synthesis is very challenging. Herein, we report the successful synthesis and chiral resolution of such a kind of molecules (1-H and 1) with a figure-eight configuration. 1-H was synthesized first by macrocyclization through Suzuki coupling reaction followed by benzannulation via Bi(OTf)3-mediated cyclization reaction of vinyl ether. Oxidative dehydrogenation of 1-H gave the fully π-conjugated 1. Their twisted structures were confirmed by X-ray crystallographic analysis and calculations, and they can be resolved by chiral high-performance liquid chromatography. The isolated enantiomers showed persistent chiroptical properties according to the circular dichroism measurements, with moderate |gabs| values (0.0016 for 1-H and 0.005-0.007 for 1). Their photophysical properties were also briefly studied.

Investigating the Compatibility of Various Components in Marine Low-Sulfur Fuel Oil by Molecular Dynamics Simulations

Asphaltene aggregation and precipitation are one of the major issues for marine low-sulfur fuel oil used on board. Many research studies have been carried out to investigate the aggregation behavior of asphaltene under different conditions, but the mechanism of asphaltene aggregation in low-sulfur fuel oil at the molecular level is still unclear. In this work, molecular dynamics (MD) simulations were performed to calculate the solubility parameters, intermolecular interaction energies, and radial distribution function (RDF) curves of each component in marine low-sulfur fuel oil to examine their mutual compatibility. Simulation results indicate that the solubility parameter of resin gains the highest value and it is close to asphaltene. The solubility parameters of aromatic, hexadecane, and saturate decrease successively. The interaction energy between resin and asphaltene molecules is higher than that between the same kind of molecules, which means that resin can inhibit the aggregation of asphaltene molecules. Typically, a light distillate component (hexadecane) is added to heavy fuel oil to yield low-sulfur oil, and our calculations reveal that this has a negative effect on asphaltene aggregation. Specifically, asphaltene is more likely to self-aggregate, as shown by the increase in peak height in the radial distribution function of the asphaltene-asphaltene pair. The findings of this study will provide theoretical support for the production of marine low-sulfur fuel.