Wetting Behavior of Kerogen Surfaces: Insights from Molecular Dynamics.

In this study, the wettability of a kerogen surface, a key component of shale reservoirs, is investigated by using molecular dynamics simulations. Specifically, we examined the impact of droplet size and morphology as well as surface roughness on the water contact angles. The findings highlighted that the contact angle dependency on the droplet size intensifies with increased rigidity of the surface. Conversely, as the surface becomes more flexible and rougher, it gains hydrophilicity. The higher hydrophilicity stems from the ability of water molecules to penetrate the kerogen corrugations and form more hydrogen bonds with heteroatoms, particularly oxygen. Notably, the contact angle of kerogen hovers between 65 and 75°, thereby crossing the transition from an underoil hydrophilic to an underoil hydrophobic state. Consequently, minor alterations in the kerogen nanostructure can dramatically alter the wetting preference between water and oil. This insight is of paramount significance for refining strategies in managing fluid interactions in shale reservoirs such as geological carbon storage or oil extraction.

Elucidated tumorigenic role of MAML1 and TWIST1 in gastric cancer is associated with Helicobacter pylori infection.

BACKGROUND: Epithelial-mesenchymal transition (EMT) has a fundamental role in tumor initiation, progression, and metastasis. Helicobacter pylori (HP) induces EMT and thus causes gastric cancer (GC) by deregulating multiple signaling pathways involved in EMT. TWIST1 and MAML1 have been confirmed to be critical inducers of EMT via diverse signaling pathways such as Notch signaling. This study aimed to investigate for the first time possible associations between TWIST1/MAML1 mRNA expression levels, HP infection, and clinicopathological characteristics in GC patients. METHOD: TWIST1 and MAML1 mRNA expression levels were evaluated in tumoral and adjacent normal tissues in 73 GC patients using the quantitative reverse transcription PCR (RT-qPCR) method. PCR technique was also applied to examine the infection with HP in GC samples. RESULTS: Upregulation of TWIST1 and MAML1 expression was observed in 35 (48%) and 34 (46.6%) of 73 tumor samples, respectively. Co-overexpression of these genes was found in 26 of 73 (35.6%) tumor samples; meanwhile, there was a significant positive correlation between MAML1 and TWIST1 mRNA expression levels (P < 0.001). MAML1 overexpression exhibited meaningful associations with advanced tumor stages (P = 0.006) and nodal metastases (P ˂ 0.001). 34 of 73 (46.6%) tumors tested positive for HP, and meanwhile, MAML1 expression was positively related with T (P = 0.05) and grade (P = 0.0001) in these HP-positive samples. Increased TWIST1 expression was correlated with patient sex (P = 0.035) and advanced tumor grade (P = 0.017) in HP-infected tumors. Furthermore, TWIST1 and MAML1 expression levels were inversely linked with histologic grade in HP-negative tumor samples (P = 0.021 and P = 0.048, respectively). CONCLUSION: We propose TWIST1 and MAML1 as potential biomarkers of advanced-stage GC that determine the characteristics and aggressiveness of the disease. Based on accumulating evidence and our findings, they can be introduced as promising therapeutic targets to modify functional abnormalities in cells that promote GC progression. Moreover, HP may enhance GC growth and metastasis by disrupting TWIS1/MAML1 expression patterns and related pathways.

In silico evidence of high frequency of miRNA-related SNPs in Esophageal Squamous Cell Carcinoma.

Esophageal squamous cell carcinoma (ESCC) is the dominant histological type of esophageal cancer significantly reported in developing nations. There is an increasing evidence suggesting that single nucleotide polymorphisms (SNPs) in the untranslated regions of genes (3'-UTRs) targeted by microRNAs (miRNAs) can change the target gene's expression and thereby affect the individual's cancer risk. Thus, in support of the role of SNPs occurring in miRNA target sites (miR-TS-SNPs) in the cancer, we analyzed the next generation sequencing data of 10 ESCC patients. In each patient, about 3,000 SNPs in 3'-UTRs were obtained in their whole-exome sequencing profiles. We applied two separate methods, manual and computational in silico approaches, to predict the miR-TS-SNPs with more effects on the miRNA-target interactions. dbSNP, 1000G, ExAC, Iranome, miRandb, miRCancer, TargetScan, Human, miRNASNP2 and miRBase databases were used for positive selection of miR-TS-SNPs and DIANA-miRPath v3.0 for pathway analysis. We identified six rare germline miR-TS-SNPs and two other ones with unknown miR-TS-SNPs. We interestingly observed all of these variants in only one patient, which can be evidence of the relationship between miR-TS-SNPs and cancer incidence. The study of cancer genetics including miR-TS-SNPs reveals miRNAs and their related pathways, which will be greatly useful in cancer research from noninvasive biomarkers to new treatments.

Exosomes: composition, biogenesis, and mechanisms in cancer metastasis and drug resistance.

Tumor-derived exosomes (TDEs) participate in formation and progression of different cancer processes, including tumor microenvironment (TME) remodeling, angiogenesis, invasion, metastasis and drug-resistance. Exosomes initiate or suppress various signaling pathways in the recipient cells via transmitting heterogeneous cargoes. In this review we discuss exosome biogenesis, exosome mediated metastasis and chemoresistance. Furthermore, tumor derived exosomes role in tumor microenvironment remodeling, and angiogenesis is reviewed. Also, exosome induction of epithelial mesenchymal transition (EMT) is highlighted. More importantly, we discuss extensively how exosomes regulate drug resistance in several cancers. Thus, understanding exosome biogenesis, their contents and the molecular mechanisms and signaling pathways that are responsible for metastasis and drug-resistance mediated by TDEs may help to devise novel therapeutic approaches for cancer progression particularly to overcome therapy-resistance and preventing metastasis as major factors of cancer mortality.

Mutation Screening of KCNQ1 and KCNE1 Genes in Iranian Patients With Jervell and Lange-Nielsen Syndrome.

Background: Jervell and Lange-Nielsen syndrome (JLNS) is an autosomal recessive genetic disease with deafness and QT prolongation. Mutations in KCNQ1 and KCNE1 genes are a cause of JLNS. Our objective was to perform mutational analysis of the KCNQ1 and KCNE1 genes to determine the frequency of mutations in the Iranian population. Material and methods: Fourteen patients and their families were investigated. Mutational screening of the KCNQ1 and KCNE1 genes was performed by a polymerase chain reaction (PCR) followed by direct Sanger sequencing. Results: We identified two frameshift mutations in the KCNQ1 gene, including a novel mutation, c.1356 1356delG, and a known mutation, c.1534_1534delG. A common single nucleotide polymorphism (SNP), c.112G > A, was also found in KCNE1 in seven probands. Conclusion: A novel mutation in the KCNQ1 gene is described. There may be less frequency of mutations in the KCNQ1 and of KCNE1 genes in Iranian JLNS patients compared with other populations.

Inactivation of cell-free HIV-1 by designing potent peptides based on mutations in the CD4 binding site.

Human immunodeficiency virus type 1 (HIV-1) is a major global health problem, with over 38 million people infected worldwide. Current anti-HIV-1 drugs are limited in their ability to prevent the virus from replicating inside host cells, making them less effective as preventive measures. In contrast, viral inhibitors that inactivate the virus before it can bind to a host cell have great potential as drugs. In this study, we aimed to design mutant peptides that could block the interaction between gp120 and the CD4 receptor on host cells, thus preventing HIV-1 infection. We designed a 20-amino-acid peptide that mimicked the amino acids of the CD4 binding site and docked it to gp120. Molecular dynamics simulations were performed to calculate the energy of MMPBSA (Poisson-Boltzmann Surface Area) for each residue of the peptide, and unfavorable energy residues were identified as potential mutation points. Using MAESTRO (Multi AgEnt STability pRedictiOn), we measured ΔΔG (change in the change in Gibbs free energy) for mutations and generated a library of 240 mutated peptides using OSPREY software. The peptides were then screened for allergenicity and binding affinity. Finally, molecular dynamics simulations (via GROMACS 2020.2) and control docking (via HADDOCK 2.4) were used to evaluate the ability of four selected peptides to inhibit HIV-1 infection. Three peptides, P3 (AHRQIRQWFLTRGPNRSLWQ), P4 (VHRQIRQWFLTRGPNRSLWQ), and P9 (AHRQIRQMFLTRGPNRSLWQ), showed practical and potential as HIV inhibitors, based on their binding affinity and ability to inhibit infection. These peptides have the ability to inactivate the virus before it can bind to a host cell, thus representing a promising approach to HIV-1 prevention. Our findings suggest that mutant peptides designed to block the interaction between gp120 and the CD4 receptor have potential as HIV-1 inhibitors. These peptides could be used as preventive measures against HIV-1 transmission, and further research is needed to evaluate their safety and efficacy in clinical settings.

Fitness Screens Map State-Specific Glioblastoma Stem Cell Vulnerabilities.

Glioblastoma (GBM) is the most common and lethal primary brain tumor in adults and is driven by self-renewing glioblastoma stem cells (GSCs) that persist after therapy and seed treatment refractory recurrent tumors. GBM tumors display a high degree of intra- and inter-tumoral heterogeneity that is a prominent barrier to targeted treatment strategies. This heterogeneity extends to GSCs that exist on a gradient between two transcriptional states or subtypes termed developmental and injury-response. Drug targets for each subtype are needed to effectively target GBM. To identify conserved and subtype-specific genetic dependencies across a large and heterogeneous panel of GSCs, we designed the GBM5K targeted gRNA library and performed fitness screens in a total of 30 patient-derived GSC cultures. The focused CRISPR screens identified the most conserved subtype-specific vulnerabilities in GSCs and elucidated the functional dependency gradient existing between the developmental and injury-response states. Developmental-specific fitness genes were enriched for transcriptional regulators of neurodevelopment, whereas injury-response-specific fitness genes were highlighted by several genes implicated in integrin and focal adhesion signaling. These context-specific vulnerabilities conferred differential sensitivity to inhibitors of ß1 integrin, FAK, MEK and OLIG2. Interestingly, the screens revealed that the subtype-specific signaling pathways drive differential cyclin D (CCND1 vs. CCND2) dependencies between subtypes. These data provide biological insight and mechanistic understanding of GBM heterogeneity and point to opportunities for precision targeting of defined GBM and GSC subtypes to tackle heterogeneity.

Urtica dioica agglutinin (UDA) as a potential candidate for inhibition of SARS-CoV-2 Omicron variants: In silico prediction and experimental validation.

BACKGROUND: The high number of mutations and consequent structure modifications in a Receptor-Binding Domain (RBD) of the spike protein of the Omicron variant of SARS-CoV-2 increased concerns about evading neutralization by antibodies induced by previous infection or vaccination. Thus, developing novel drugs with potent inhibitory activity can be considered an alternative for treating this highly transmissible variant. Considering that Urtica dioica agglutinin (UDA) displays antiviral activity against SARS-CoV-2, the potency of this lectin to inhibit the Receptor Binding Domain of the Omicron variant (RBDOmic) was examined in this study. PURPOSE: This study examines how UDA inhibits the Omicron variant of SARS-CoV-2 by blocking its RBD, using a combination of in silico and experimental methods. METHODS: To investigate the interaction between UDA and RBDOmic, the CLUSPRO 2.0 web server was used to dock the RBDOmic-UDA complex, and molecular dynamics simulations were performed by the Gromacs 2020.2 software to confirm the stability of the selected docked complex. Finally, the binding affinity (ΔG) of the simulation was calculated using MM-PBSA. In addition, ELISA and Western blot tests were used to examine UDA's binding to RBDOmic. RESULTS: Based on the docking results, UDA forms five hydrogen bonds with the RBDOmic active site, which contains mutated residues Tyr501, Arg498, Arg493, and His505. According to MD simulations, the UDA-RBDOmic complex is stable over 100 ns, and its average binding energy during the simulation is -87.201 kJ/mol. Also, the ELISA test showed that UDA significantly binds to RBDOmic, and by increasing the concentration of UDA protein, the attachment to RBDOmic became stronger. In Western blotting, RBDOmic was able to attach to and detect UDA. CONCLUSION: This study indicates that UDA interaction with RBDOmic prevents virus attachment to Angiotensin-converting enzyme 2 (ACE2) and, therefore, its entry into the host cell. Altogether, UDA exhibited a significant suppression effect on the Omicron variant and can be considered a new candidate to improve protection against severe infection of this variant.

Molecular dynamics simulation of edge crack propagation in single crystalline alpha quartz.

Edge crack propagation of single-crystalline alpha quartz under mode I loading condition was investigated using a molecular dynamics simulation. Five different crack lengths are used to analyze the effects of crack length on each sample's crack growth behavior. The effect of crack length was studied in terms of the material's stress-strain curve, strain energy, fracture toughness, atomic analysis of crack propagation, and crack opening deformation. The results revealed that during tensile loading, the pre-cracked crystalline quartz samples are fractured in a brittle approach. The fracture stress in the pre-cracked sample (40 Å length) is dropped about 70% compared to pristine quartz. Moreover, the effect of loading velocity on the mechanical properties is investigated. According to the findings, maximum stress rises by enhancing the loading velocity, and fracture toughness improves. The fracture surface energy of the single crystalline alpha quartz is calculated, and based on the results, there is a good agreement with experimental data.

Atomistic simulation of temperature and defects effects on mechanical properties of selected single and bicrystalline geomaterials.

Understanding the nanoscale mechanical properties of rocks, particularly at higher temperatures, has always been a critical issue for high-temperature rock engineering applications. In this study, two geomaterials, including α-quartz and halite salt, are selected to investigate the effect of temperature, defects, including crack and grain boundaries (GB), on the mechanical properties by employing three-dimensional (3D) Molecular dynamics (MD) simulation. Based on this study, the fracture strength of the pristine sample of crystalline α-quartz and halite salt is 110 GPa and 2 GPa, respectively. In this regard, calculated Young's modulus of crystalline α-quartz and halite salt is 94 GPa and 41 GPa, respectively. According to the results, by adding a crack, the maximum fracture strength of α-quartz and halite salt is dropped 61% and 30%, respectively. However, Young's modulus does not change significantly. Also, it is found that increasing the temperature from 400 K to 800 K in crystalline quartz and halite salt, decreases fracture strength by nearly 35% and 42%, respectively. Moreover, by elevating the temperature from 400 K to 800 K in halite salt, the rocks behavior tends to be more ductile. In terms of the impact of grain boundaries on the mechanical response, the fracture stress of α-quartz is dropped down to 45 GPa, and in halite salt, the fracture stress is reduced to 1.6 GPa.

Design and synthesis of novel phe-phe hydroxyethylene derivatives as potential coronavirus main protease inhibitors.

In response to the current pandemic caused by the novel SARS-CoV-2, we design new compounds based on Lopinavir structure as an FDA-approved antiviral agent which is currently under more evaluation in clinical trials for COVID-19 patients. This is the first example of the preparation of Lopinavir isosteres from the main core of Lopinavir conducted to various heterocyclic fragments. It is proposed that main protease inhibitors play an important role in the cycle life of coronavirus. Thus, the protease inhibition effect of synthesized compounds was studied by molecular docking method. All of these 10 molecules, showing a good docking score compared. Molecular dynamics (MD) simulations also confirmed the stability of the best-designed compound in Mpro active site.Communicated by Ramaswamy H. Sarma.

Thermal rectification in polytelescopic Ge nanowires.

Herein we served non-equilibrium molecular dynamics (NEMD) approach to simulate thermal rectification in the mono- and polytelescopic Ge nanowires (GeNWs). We considered mono-telescopic structures with different Fat-Thin configurations (15-10 nm-nm or Type (I); 15-5 nm-nm or Type (II); and 10-5 or Type (III) nm-nm) as generic models. We simulated the variation of thermal conductivity against interfacial cross-sectional temperature as well as the direction of heat transfer, where a higher thermal conductivity correlating to thicker nanowires, and a more significant drop (or discontinuity) in the average interface temperature in the positive (or negative) direction were detected. Noticeably, interfacial thermal resistance followed the order of Type (II) (48 K/µW, maximal) ˃ Type (III) ˃ Type (I) (5 K/µW, minimal). In the second stage, a series of polytelescopic nanostructures of GeNWs were born with consecutive cross-sectional interfaces. Surprisingly, larger interfacial cross-sectional areas equivalent to smaller diameter changes along the GeNWs were responsible for higher temperature rectification. This led to a very limited thermal conductivity loss or a very high unidirectional heat transfer along the polytelescopic structures - the key for manufacturing next generation high-performance thermal diodes.

Urtica dioica Agglutinin: A plant protein candidate for inhibition of SARS-COV-2 receptor-binding domain for control of Covid19 Infection.

Despite using effective drugs and vaccines for Covid 19, due to some limitations of current strategies and the high rate of coronavirus mutation, the development of medicines with effective inhibitory activity against this infection is essential. The SARS-CoV-2 enters the cell by attaching its receptor-binding domain (RBD) of Spike to angiotensin-converting enzyme-2 (ACE2). According to previous studies, the natural peptide Urtica dioica agglutinin (UDA) exhibited an antiviral effect on SARS-CoV, but its mechanism has not precisely been elucidated. Here, we studied the interaction between UDA and RBD of Spike protein of SARS-CoV-2. So, protein-protein docking of RBD-UDA was performed using Cluspro 2.0. To further confirm the stability of the complex, the RBD-UDA docked complex with higher binding affinity was studied using Molecular Dynamic simulation (via Gromacs 2020.2), and MM-PBSA calculated the binding free energy of the system. In addition, ELISA assay was used to examine the binding of UDA with RBD protein. Results were compared to ELISA of RBD-bound samples of convalescent serum IgG (from donors who recovered from Covid 19). Finally, the toxicity of UDA is assessed by using MTT assay. The docking results show UDA binds to the RBD binding site. MD simulation illustrates the UDA-RBD complex is stable during 100 ns of simulation, and the average binding energy was calculated to be -47.505 kJ/mol. ELISA and, MTT results show that UDA binds to RBD like IgG-RBD binding and may be safe in human cells. Data presented here indicate UDA interaction with S-protein inhibits the binding sites of RBD, it can prevent the virus from attaching to ACE2 and entering the host cell.

Hypersonic impact properties of pristine and hybrid single and multi-layer C3N and BC3 nanosheets.

Carbon, nitrogen, and boron nanostructures are promising ballistic protection materials due to their low density and excellent mechanical properties. In this study, the ballistic properties of C3N and BC3 nanosheets against hypersonic bullets with Mach numbers greater than 6 were studied. The critical perforation conditions, and thus, the intrinsic impact strength of these 2D materials were determined by simulating ballistic curves of C3N and BC3 monolayers. Furthermore, the energy absorption scaling law with different numbers of layers and interlayer spacing was investigated, for homogeneous or hybrid configurations (alternated stacking of C3N and the BC3). Besides, we created a hybrid sheet using van der Waals bonds between two adjacent sheets based on the hypervelocity impacts of fullerene (C60) molecules utilizing molecular dynamics simulation. As a result, since the higher bond energy between N-C compared to B-C, it was shown that C3N nanosheets have higher absorption energy than BC3. In contrast, in lower impact speeds and before penetration, single-layer sheets exhibited almost similar behavior. Our findings also reveal that in hybrid structures, the C3N layers will improve the ballistic properties of BC3. The energy absorption values with a variable number of layers and variable interlayer distance (X = 3.4 Å and 4X = 13.6 Å) are investigated, for homogeneous or hybrid configurations. These results provide a fundamental understanding of ultra-light multilayered armors' design using nanocomposites based on advanced 2D materials. The results can also be used to select and make 2D membranes and allotropes for DNA sequencing and filtration.

Thermal conductivity of random polycrystalline BC3 nanosheets: A step towards realistic simulation of 2D structures.

Boron carbide nanosheets (BC3NSs) are semiconductors possessing non-zero bandgap. Nevertheless, there is no estimation of their thermal conductivity for practical circumstances, mainly because of difficulties in simulation of random polycrystalline structures. In the real physics world, BC3NS with perfect monocrystalline is rare, for the nature produces structures with disordered grain regions. Therefore, it is of crucial importance to capture a more realistic picture of thermal conductivity of these nanosheets. Polycrystalline BC3NS (PCBC3NSs are herein simulated by Molecular Dynamics simulation to take their thermal conductivity fingerprint applying ΔT of 40 K. A series of PCBC3NSs were evaluated for thermal conductivity varying the number of grains (3, 5, and 10). The effect of grain rotation was also modeled in terms of Kapitza thermal resistance per grain, varying the rotation angle (θ/2 = 14.5, 16, 19, and 25°). Overall, a non-linear temperature variation was observed for PCBC3NS, particularly by increasing grain number, possibly because of more phonon scattering (shorter phonon relaxation time) arising from more structural defects. By contrast, the heat current passing across the slab decreased. The thermal conductivity of nanosheet dwindled from 149 W m-1 K-1 for monocrystalline BC3NS to the values of 129.67, 121.32, 115.04, and 102.78 W m-1 K-1 for PCBC3NSs having 2, 3, 5, and 10 grains, respectively. The increase of the grain̛s rotation angle (randomness) from 14.5° to 16°, 19° and 25° led to a rise in Kapitza thermal resistance from 2⨯10-10 m2 K·W-1 to the values of 2.3⨯ 10-10, 2.9⨯10-10, and 4.7⨯ 10-10 m2 K·W-1, respectively. Thus, natural 2D structure would facilitate phonon scattering rate at the grain boundaries, which limits heat transfer across polycrystalline nanosheets.

Approaches for the integration of big data in translational medicine: single-cell and computational methods.

Translational medicine describes a bench-to-bedside approach that eventually converts findings from basic scientific studies into real-world clinical research. It encompasses new treatments, advanced equipment, medical procedures, preventive and diagnostic approaches creating a bridge between basic studies and clinical research. Despite considerable investment in basic science, improvements in technology, and increased knowledge of the biology of human disease, translation of laboratory findings into substantial therapeutic progress has been slower than expected, and the return on investment has been limited in terms of clinical efficacy. In this review, we provide a fresh perspective on some experimental and computational approaches for translational medicine. We cover the analysis, visualization, and modeling of high-dimensional data, with a focus on single-cell technologies, sequence, and structure analysis. Current challenges, limitations, and future directions, with examples from cancer and fibrotic disease, will be discussed.

An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study.

Simulation of thermal properties of graphene hetero-nanosheets is a key step in understanding their performance in nano-electronics where thermal loads and shocks are highly likely. Herein we combine graphene and boron-carbide nanosheets (BC3N) heterogeneous structures to obtain BC3N-graphene hetero-nanosheet (BC3GrHs) as a model semiconductor with tunable properties. Poor thermal properties of such heterostructures would curb their long-term practice. BC3GrHs may be imperfect with grain boundaries comprising non-hexagonal rings, heptagons, and pentagons as topological defects. Therefore, a realistic picture of the thermal properties of BC3GrHs necessitates consideration of grain boundaries of heptagon-pentagon defect pairs. Herein thermal properties of BC3GrHs with various defects were evaluated applying molecular dynamic (MD) simulation. First, temperature profiles along BC3GrHs interface with symmetric and asymmetric pentagon-heptagon pairs at 300 K, ΔT = 40 K, and zero strain were compared. Next, the effect of temperature, strain, and temperature gradient (ΔT) on Kaptiza resistance (interfacial thermal resistance at the grain boundary) was visualized. It was found that Kapitza resistance increases upon an increase of defect density in the grain boundary. Besides, among symmetric grain boundaries, 5-7-6-6 and 5-7-5-7 defect pairs showed the lowest (2 × 10-10 m2 K W-1) and highest (4.9 × 10-10 m2 K W-1) values of Kapitza resistance, respectively. Regarding parameters affecting Kapitza resistance, increased temperature and strain caused the rise and drop in Kaptiza thermal resistance, respectively. However, lengthier nanosheets had lower Kapitza thermal resistance. Moreover, changes in temperature gradient had a negligible effect on the Kapitza resistance.

Investigating the effects of adding hybrid nanoparticles, graphene and boron nitride nanosheets, to octadecane on its thermal properties.

Octadecane is an alkane that is used to store thermal energy at ambient temperature as a phase change material. A molecular dynamics study was conducted to investigate the effects of adding graphene and a boron nitride nanosheet on the thermal and structural properties of octadecane paraffin. The PCFF force field for paraffin, AIREBO potential for graphene, Tersoff potential for the boron nitride nanosheet, and Lennard-Jones potential for the van der Waals interaction between the nanoparticles and n-alkanes were used. Equilibrium and nonequilibrium molecular dynamics simulations were used to study the nano-enhanced phase change material properties. Results showed that the nanocomposite had a lower density change, more heat capacity (except at 300 K), more thermal conductivity, and a lower diffusion coefficient in comparison with pure paraffin. Additionally, the nanocomposite had a higher melting point, higher phonon density of state and radial distribution function peaks.

Aluminum nanocomposites reinforced with monolayer polyaniline (C3N): assessing the mechanical and ballistic properties.

This study unveils C3N, a new material that serves as an excellent reinforcement to enhance the mechanical properties of aluminum using a molecular dynamics simulation method. Results show that the C3N nanosheets greatly improve the mechanical properties of aluminum-based nanocomposites. With only 1.3 wt% C3N, the Young's modulus, fracture strength, and fracture strain increased by 27, 70, and 51 percent, respectively. A comparison between the reinforcement of graphene and C3N in an aluminum (Al) matrix shows that in terms of the mechanical properties, the graphene-aluminum composite is weaker than the C3N-aluminum composite in the tensile tests, but slightly stronger in the energy adsorption tests. Our findings show that the mechanical properties are highly dependent on the strain rate and temperature. The effects of various imperfections, such as the vacancy, crack, and void defects, on the mechanical properties were also studied. Results show that in the presence of void defects, the structure exhibited higher mechanical properties than when there were other defects. This phenomenon was found to be related to the decrease in the effective load transfer from aluminum to C3N. Furthermore, by increasing the weight percent of the nanosheets up to 5%, the energy absorption rate increased by 25% compared to the pure aluminum. When C3N was placed on top of the aluminum surface, the silicon nanoparticles were associated with a 35% energy adsorption by the nanocomposite. The results of this paper could be used to help understand and overcome some limitations in the fabrication of metallic nanocomposites with 2D material reinforcement.

Long noncoding RNAs and exosomal lncRNAs: classification, and mechanisms in breast cancer metastasis and drug resistance.

Breast cancer is the most common cancer, and the second cause of cancer-related deaths (after lung cancer) among women. Developing tumor metastasis and invasion is the most important cause of death in breast cancer patients. Several key factors participate in breast cancer metastasis including long noncoding RNAs (lncRNAs). lncRNAs are a category of cellular RNAs that are longer than 200 nucleotides in length. Accumulating evidence suggests that lncRNAs have the potential to be promising diagnostic, prognostic biomarkers and therapeutic targets in breast cancer. Understanding the role of lncRNAs and their mechanisms of functions might help to further discovery of breast cancer biological characteristics. In this review, we discuss physiological functions, epigenetic regulation, transcriptional regulation of lncRNAs, and their important role in tumor progression and metastasis. Some lncRNAs function as oncogenes and some function as tumor suppressors. Interestingly, recent reports depict that hypomethylation of promoters of lncRNAs play a pivotal role in cancer progression, suggesting the importance of epigenetic regulation. Furthermore, we discuss the role of lncRNAs in exosomes and their function in drug resistance, and therapeutic importance of exosomal lncRNAs in cancer biology. In summary, lncRNAs have a great potential to consider them as novel prognostic biomarkers as well as new therapeutic targets in breast cancer.