Dendrimers, also known as dendritic polymers, have various applications due to their unique properties, such as their monodisperse structure and their ability to be synthesized with precise control ...over their size, shape, and surface functionality. Dendrimers are used in drug delivery systems to improve drug solubility, bioavailability, and targeting. They can carry drugs to specific sites, such as cancer cells, and release them in a controlled manner, reducing side effects. Dendrimers can be used as gene delivery vehicles to deliver genetic material to cells in a controlled and targeted manner. Mathematical chemistry is useful to model chemical reactions and predict the behavior of chemical systems. It provides a quantitative understanding of chemical phenomena, which can aid in the design of new molecules and materials. It is used to develop molecular descriptors, which are mathematical representations of molecular structures that can be used to quantify the properties of molecules. These descriptors can be useful in structure–activity relationship studies to predict the biological activity of compounds. The topological descriptors are parameters of any molecular structure that gives a mathematical formula to model such molecular structures. In the current study, our concern is to calculate some useful topological indices for three kinds of dendrimer networks and derive closed mathematical formulas for them. The comparisons of these calculated topological indices are also investigated. Our obtained results will be helpful in investigating QSPRs/QSARs of such molecules in many fields of science, such as chemistry, physics and biochemistry.
Graphical abstract
The dendrimer structure (left). From first (G0) to third (G3) generation, the dendrimer's increasing generations are shown schematically (right).
•SSIIIa-RNAi enhanced susceptibility of grain chalkiness to HT due to the reduced AGPase activity.•The compensatory increase in SSI caused by SSIIIa deficiency occurred only in a one-way ...manner.•SSIIIa-RNAi changed chain length distribution by the alteration of BEIIa in response to HT.
High temperature (HT) is a main environmental restraint that affects rice yield and grain quality. In this study, SSIIIa-RNAi and its wild-type (WT) were used to investigate the effect of HT exposure on the isozyme-specific variation of several key starch biosynthesis enzymes in developing endosperms and its relation to starch properties. SSIIIa-RNAi had minimal impact on grain chalky occurrence under normal temperature growth, but it could up-grade the susceptibility of grain chalky occurrence to HT exposure, due to the relatively sensitive response of AGPase and SSI to HT exposure. Different from WT, SSIIIa-RNAi had the relatively enriched proportion of chains with DP 13–16 under HT, and HT-induced decline in the proportion of DP < 12 became much larger for SSIIIa-RNAi relative to WT. SSIIIa-RNAi significantly enhanced the expression of SSI isozyme and total SS activity, whereas SSI-RNAi deficiency had little impact on the expression of SSIIIa isozyme. In this regard, the compensatory increase in SSI isozyme as a result of SSIIIa deficiency occurred only in a one-way manner. SSIIIa-RNAi caused a striking elevation in BEIIa expression, and the effect of SSIIIa deficiency on the chain length distribution in relation to HT exposure was closely associated with the participation of BEIIa, SSI, and their interaction in amylopectin biosynthesis.
New approaches for the prevention of colon cancer perseveres an essential necessity. Though, resistance to existing chemo-preventive drugs is moderately predominant in colon carcinogenesis. Taxifolin ...(dihydroquercetin) is a flavononol, have shown virile biological activities against few cancers. The current study was designed to investigate and equate antitumor activity of Taxifolin (TAX) in colorectal cancer cell lines and in HCT116 xenograft model in a comprehensive approach.
Two human colorectal cancer cell lines HCT116 and HT29, were used. 3-(4, 5-dimethylthiazol-2-yl)-2, 5-diphenyl tetrazoliumbromide (MMT) protocol was performed to elucidate the impact of TAX and β- catenin inhibitor (FH535) on the viability of HCT116 and HT29 cell lines. Apoptosis /cell cycle assay was performed. Data interpretation was done with a FACScan (Becton Dickinson, NJ). About 1 × 10
cells per sample were harvested. Histograms of DNA were analyzed with ModiFitLT software (verity Software House, ME, USA). Western blotting and RT-PCR were performed for protein and gene expression respectively in in vitro and in vivo.
We found that TAX induced cytotoxicity in colorectal cells in a dose-dependent manner and time dependent approach. Further, our data validated that administration of TAX to human colorectal cancer HCT116 and HT29 cells resulted in cell growth arrest, variation in molecules controlling cell cycle operative in the G2 phase of the cell cycle and apoptosis in a concentration dependent approach. Further our results concluded that TAX administration decreases expression of β-catenin gene, AKT gene and Survivin gene and protein expression in in vitro and in vivo.
Our findings proposed that targeting β-catenin gene may encourage the alterations of cell cycle and cell cycle regulators. Wnt/β-catenin signaling pathway possibly takes part in the genesis and progression of colorectal cancer cells through regulating cell cycle and the expression of cell cycle regulators.
An experiment was conducted to evaluate the role of bacterial secondary metabolites against induced salt stress. Five bacterial strains were isolated from three different habitats: Khewra salt range, ...oily sludge field in Chakwal, and garden soil of Quaid-i-Azam University Islamabad, Pakistan. The 16S rRNA gene and BLAST analysis of bacterial strains showed 99% sequence similarity with
Pseudomonas putida
AMUPP-2 (KM435273),
Lysinibacillus sphaericus
OUG29GKBB (KM972671),
Bacillus pumilus
MB431 (KP723538) isolated from salt range,
Pseudomonas fluorescens
B8 (KF010368) from garden soil and
Exiguobacterium aurantiacum
SPD2 (KX121703) from oily sludge, respectively.
Pseudomonas fluorescens
produced 294.98 µg/g of proline in the M9 medium supplemented with 125 mM NaCl, but its growth rate was decreased from 1.81 to 0.37. The
P. putida
showed faster growth rate even than control at 125 mM NaCl.
B. pumilus
and
L. sphaericus
did not show any decline in growth rate up to 100 mM NaCl. The synthesis of new amino acids were recorded at 125 mM NaCl stress, e.g., Pro, Leu, Arg in
P. fluorescens
and
L. sphaericus,
Pro, Lys, Phe, Ala in
P. putida
, Lys, Ala in
B. pumilus,
Met, Val, and Ala in
E. aurantiacum
. Liquid chromatography-mass spectrometry analysis of ethyl acetate extract of
P. putida
and
L. sphaericus
demonstrated that NaCl (125mM) induced the production of 3-oxo-C
12
homoserine lactone, oxosteroids, and steroid esters in addition to steroidal alkaloid lysophosphatidylcholines, antibiotics phenazine-1 carboxamide, 2,4-diacetyl phloroglucinol, carbazole, phosphatidylcholine, phosphatidyl ethanol amine, and salicylic acid as signaling compound. It was concluded that
P. putida
and
L. sphaericus
could be exploited for the production of secondary metabolites that have a wide range of implications in biotic and abiotic stresses and for the production of important pharmaceutical products.
Mpox (formerly known as monkeypox) virus and some related poxviruses including smallpox virus pose a significant threat to public health, and effective prevention and treatment strategies are needed. ...This study utilized a reverse vaccinology approach to retrieve conserved epitopes for monkeypox virus and construct a vaccine that could provide cross-protection against related viruses with similar antigenic properties. The selected virulent proteins of monkeypox virus, MPXVgp165, and Virion core protein P4a, were subjected to epitope mapping for vaccine construction. Two vaccines were constructed using selected T cell epitopes and B cell epitopes with PADRE and human beta-defensins adjuvants conjugated in the vaccine sequence. Both constructs were found to be highly antigenic, non-allergenic, nontoxic, and soluble, suggesting their potential to generate an adequate immune response and be safe for humans. Vaccine construct 1 was selected for molecular dynamic simulation studies. The simulation studies revealed that the TLR8-vaccine complex was more stable than the TLR3-vaccine complex. The lower RMSD and RMSF values of the TLR8 bound vaccine compared to the TLR3 bound vaccine suggested better stability and consistency of hydrogen bonds. The Rg values of the vaccine chain bound to TLR8 indicated overall stability, whereas the vaccine chain bound to TLR3 showed deviations throughout the simulation. These results suggest that the constructed vaccine could be a potential preventive measure against monkeypox and related viruses however, further experimental validation is required to confirm these findings.
A numeric quantity that characterizes the whole structure of a network is called a topological index. In the studies of QSAR and QSPR, the topological indices are utilized to predict the physical ...features related to the bioactivities and chemical reactivity in certain networks. Materials for 2D nanotubes have extraordinary chemical, mechanical, and physical capabilities. They are extremely thin nanomaterials with excellent chemical functionality and anisotropy. Since, 2D materials have the largest surface area and are the thinnest of all known materials, they are ideal for all applications that call for intense surface interactions on a small scale. In this paper, we derived closed formulae for some important neighborhood based irregular topological indices of the 2D nanotubes. Based on the obtained numerical values, a comparative analysis of these computed indices is also performed.
Steviosides, rebaudiosides and their analogues constitute a major class of naturally occurring biologically active diterpene compounds. The wide spectrum of pharmacological activity of this group of ...compounds has developed an interest among medicinal chemists to synthesize, purify, and analyze more selective and potent isosteviol derivatives. It has potential biological applications and improves the field of medicinal chemistry by designing novel drugs with the ability to cope against resistance developing diseases. The outstanding advancement in the design and synthesis of isosteviol and its derivative has proved its effectiveness and importance in the field of medicinal chemical research. The present review is an effort to integrate recently developed novel drugs syntheses from isosteviol and potentially active pharmacological importance of the isosteviol derivatives covering the recent advances.
Human T-lymphotropic virus (HTLV), a group of retroviruses belonging to the oncovirus family, has long been associated with various inflammatory and immunosuppressive disorders. At present, there is ...no approved vaccine capable of effectively combating all the highly pathogenic strains of HTLV that makes this group of viruses a potential threat to human health. To combat the devastating impact of any potential future outbreak caused by this virus group, our study employed a reverse vaccinology approach to design a novel polyvalent vaccine targeting the highly virulent subtypes of HTLV. Moreover, we comprehensively analyzed the molecular interactions between the designed vaccine and corresponding Toll-like receptors (TLRs), providing valuable insights for future research on preventing and managing HTLV-related diseases and any possible outbreaks. The vaccine was designed by focusing on the envelope glycoprotein gp62, a crucial protein involved in the infectious process and immune mechanisms of HTLV inside the human body. Epitope mapping identified T cell and B cell epitopes with low binding energies, ensuring their immunogenicity and safety. Linkers and adjuvants were incorporated to enhance the vaccine's stability, antigenicity, and immunogenicity. Initially, two vaccine constructs were formulated, and among them, vaccine construct-2 exhibited superior solubility and structural stability. Molecular docking analyses also revealed strong binding affinity between the vaccine construct-2 and both targeted TLR2 and TLR4. Molecular dynamics simulations demonstrated enhanced stability, compactness, and consistent hydrogen bonding within TLR-vaccine complexes, suggesting a strong binding affinity. The stability of the complexes was further corroborated by contact, free energy, structure, and MM-PBSA analyses. Consequently, our research proposes a vaccine targeting multiple HTLV subtypes, offering valuable insights into the molecular interactions between the vaccine and TLRs. These findings should contribute to developing effective preventive and treatment approaches against HTLV-related diseases and preventing possible outbreaks. However, future research should focus on in-depth validation through experimental studies to confirm the interactions identified in silico and to evaluate the vaccine's efficacy in relevant animal models and, eventually, in clinical trials.
Chemical graph theory (CGT) is a field of mathematical chemistry focused on the study of molecules by applying classic graph theory. CGT studies molecules as graphs in which atoms are assumed to be ...vertices and bonds are taken as edges of graphs. In CGT, topological descriptors predict the physical and chemical properties of any molecular structure. In this paper, we computed some novel topological descriptors viz. Modified version of the Second Zagreb index, Hyper index, Randić index, Modified version of the Forgotten topological index and redefined third Zagreb index for cerium oxide nanostructures (
CeO
2
α
,
β
,
γ
) with
α
×
β
unit cell and
γ
layers. Based on the derived formulas, we compared the numerical results and physio-chemical properties of the under study
CeO
2
α
,
β
,
γ
.
Plants engage in a variety of interactions, including sharing nutrients through common mycorrhizal networks (CMNs), which are facilitated by arbuscular mycorrhizal fungi (AMF). These networks can ...promote the establishment, growth, and distribution of limited nutrients that are important for plant growth, which in turn benefits the entire network of plants. Interactions between plants and microbes in the rhizosphere are complex and can either be socialist or capitalist in nature, and the knowledge of these interactions is equally important for the progress of sustainable agricultural practice. In the socialist network, resources are distributed more evenly, providing benefits for all connected plants, such as symbiosis. For example, direct or indirect transfer of nutrients to plants, direct stimulation of growth through phytohormones, antagonism toward pathogenic microorganisms, and mitigation of stresses. For the capitalist network, AMF would be privately controlled for the profit of certain groups of plants, hence increasing competition between connected plants. Such plant interactions invading by microbes act as saprophytic and cause necrotrophy in the colonizing plants. In the first case, an excess of the nutritional resources may be donated to the receiver plants by direct transfer. In the second case, an unequal distribution of resources occurs, which certainly favor individual groups and increases competition between interactions. This largely depends on which of these responses is predominant ("socialist" or "capitalist") at the moment plants are connected. Therefore, some plant species might benefit from CMNs more than others, depending on the fungal species and plant species involved in the association. Nevertheless, benefits and disadvantages from the interactions between the connected plants are hard to distinguish in nature once most of the plants are colonized simultaneously by multiple fungal species, each with its own cost-benefits. Classifying plant-microbe interactions based on their habitat specificity, such as their presence on leaf surfaces (phyllospheric), within plant tissues (endophytic), on root surfaces (rhizospheric), or as surface-dwelling organisms (epiphytic), helps to highlight the dense and intricate connections between plants and microbes that occur both above and below ground. In these complex relationships, microbes often engage in mutualistic interactions where both parties derive mutual benefits, exemplifying the socialistic or capitalistic nature of these interactions. This review discusses the ubiquity, functioning, and management interventions of different types of plant-plant and plant-microbe interactions in CMNs, and how they promote plant growth and address environmental challenges for sustainable agriculture.
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