Computer simulations of entropic cohesion in reversibly crosslinked polymers.

Reversibly crosslinked polymer networks - polymer networks that can undergo bond association and dissociation reactions - rearrange their structures while maintaining their overall integrity, thus resulting in unique properties such as self-healing, reprocessability, shape memory and adaptability. Here, we show that the introduction of crosslinks, whether reversible or permanent, directly impacts the equilibrium polymer density and hence the material's surface tension. For a limiting case where the bonds are the same size as the polymer chain bonds, simulations, Flory hypotheses and thermodynamic calculations show that the crosslinks induce an increased entropic cohesion in the liquid.

Similar structure but different thermodynamic, dielectric, and frictional properties of confined water in twisted 2D materials: MoS graphene.

Water-based nanofluidic devices, where water is confined in Angstrom scale nanochannels, are widely encountered in nanotechnology. Although it is known that the material of confinement has a significant influence on the properties of confined water, much less is known of the relationship between the structure of nanoconfined water and its properties, impacting the design of nanofluidic devices. We explore the behavior of a confined water monolayer within a bilayer molybdenum disulfide (MoS) structure, comparing its behavior with that within bilayer graphene.

Identification of novel fructose 1,6-bisphosphate aldolase inhibitors against tuberculosis: QSAR, molecular docking, and molecular dynamics simulation-based analysis of DrugBank compounds.

Global initiatives aim to curb tuberculosis (TB) by developing efficient vaccines and drugs against Mycobacterium tuberculosis (M. tb). The pressing need for innovative and swift anti-TB drug screening methods, due to the drawbacks of traditional approaches, is met by employing Structure-based virtual screening (SBVS) and machine learning (ML) in drug discovery.

l-Cystine-Based Polyurethane as a Drug-Delivery Vehicle in Targeted Cancer Therapy and Biomedical Applications.

Controlled and sustained drug release is a critical aspect of drug-delivery systems (DDSs) that can be used in chemotherapy while ensuring therapy effectiveness and biosafety. Hence, polyurethane (PU) is modified using a biomolecule Cystine (CYS) for protracted drug release, aiming to enhance cancer treatment efficacy while minimizing adverse side effects in tumor patients. To confirm the formation of a polymer structure, characterization techniques such as NMR and FTIR are used, and the morphology is determined using SEM.

Stability and conformation of DNA-hairpin in cylindrical confinement.

We conducted atomistic Molecular Dynamics (MD) simulations of DNA-Hairpin molecules encapsulated within Single-Walled Carbon Nanotubes (SWCNTs) at a temperature of 300 K. Our investigation revealed that the structural integrity of the DNA-Hairpin can be maintained within SWCNTs, provided that the diameter of the SWCNT exceeds a critical threshold value. Conversely, when the SWCNT diameter falls below this critical threshold, the DNA-Hairpin undergoes denaturation, even at a temperature of 300 K.

'GGFGGQ' repeats in Hfq of Acinetobacter baumannii are essential for nutrient utilization and virulence.

The nosocomial pathogen Acinetobacter baumannii is known for causing lung and soft tissue infections in immunocompromised hosts. Its ability to adapt to various environments through post-transcriptional gene regulation is key to its success. Central to this regulation is the RNA chaperone Hfq, which facilitates interactions between mRNA targets and their small RNA partners through a Sm-core domain.

Doxorubicin-Intercalated Li-Al-Based LDHs as Potential Drug Delivery Nanovehicle with pH-Responsive Therapeutic Cargo for Tumor Treatment.

Clinical oncology is currently experiencing a technology bottleneck due to the expeditious evolution of therapy defiance in tumors. Although drugs used in chemotherapy work for a sort of cell death with potential clinical application, the effectiveness of chemotherapy-inducing drugs is subject to several endogenous conditions when used alone, necessitating the urgent need for controlled mechanisms. A tumor-targeted drug delivery therapy using Li-Al (M/M)-based layered double hydroxide (LDHs) family has been proposed with the general chemical formula [M M (OH)][(A).

Permeability of TB drugs through the mycolic acid monolayer: a tale of two force fields.

Tuberculosis (TB) treatment becomes challenging due to the unique cell wall structure of (M. tb). Among various components of the M.

DNA tetrahedral nanocages as a promising nanocarrier for dopamine delivery in neurological disorders.

Dopamine is a neurotransmitter in the central nervous system that is essential for many bodily and mental processes, and a lack of it can cause Parkinson's disease. DNA tetrahedral (TD) nanocages are promising in bio-nanotechnology, especially as a nanocarrier. TD is highly programmable, biocompatible, and capable of cell differentiation and proliferation.

Dynamics of terminal fraying-peeling and hydrogen bonds dictates the sequential . cooperative melting pathways of nanoscale DNA and PNA triplexes.

Peptide nucleic acids (PNAs) are charge-neutral synthetic DNA/RNA analogues. In many aspects of biology and biotechnology, the details of DNA and PNA melting reaction coordinates are crucial, and their associative/dissociative details remain inadequately understood. In the current study, we have attempted to gain insights into comparative melting pathways and binding affinity of iso-sequences of an 18-mer PNA-DNA-PNA triplex and the analogous DNA-DNA-DNA triplex, and DNA-DNA and PNA-DNA duplexes.

Data-Driven Approaches to Predict Dendrimer Cytotoxicity.

Dendrimers are employed as functional elements in contrast agents and are proposed as nontoxic vehicles for drug delivery. Toxicity is a property that is to be evaluated for this novel class of bionanomaterials for in vivo applications. The current research is hampered due to the lack of structured data sets for toxicity studies for dendrimers.

Neurogenic and angiogenic poly(-acryloylglycine)--(acrylamide)--(-acryloyl-glutamate) hydrogel: preconditioning effect under oxidative stress and use in neuroregeneration.

Traumatic injuries, neurodegenerative diseases and oxidative stress serve as the early biomarkers for neuronal damage and impede angiogenesis and subsequently neuronal growth. Considering this, the present work aimed to develop a poly(-acryloylglycine)--(acrylamide)--(-acryloylglutamate) hydrogel [p(NAG-Ac-NAE)] with angiogenesis/neurogenesis properties. As constituents of this polymer modulate their vital role in biological functions, inhibitory neurotransmitter glycine regulates neuronal homeostasis, and glutamatergic signalling regulates angiogenesis.

Evaluation of Copanlisib in Combination with Eribulin in Triple-negative Breast Cancer Patient-derived Xenograft Models.

Unlabelled: The PI3K pathway regulates essential cellular functions and promotes chemotherapy resistance. Activation of PI3K pathway signaling is commonly observed in triple-negative breast cancer (TNBC). However previous studies that combined PI3K pathway inhibitors with taxane regimens have yielded inconsistent results.

Reversing the Trend: Deciphering Self-Assembly of Unconventional Amphiphiles Having Both Alkyl-Chain and PEG.

In the field of molecular self-assembly, the core of an assembly is always made up of hydrophobic moiety like a long alkyl chain, whereas the outer part has always been a hydrophilic moiety such as poly(ethylene glycol) (PEG), or charged species. Hence, reversing the trend to manifest self-assembled structures with a PEG core and a surface consisting of alkyl chains in aqueous system is incredibly challenging. Herein, we architected a unique class of cationic bolaamphiphiles containing low molecular weight PEG and alkyl chains of different lengths.

Ordered Mesoporous Silica Delivering siRNA as Cancer Nanotherapeutics: A Comprehensive Review.

Nanosized mesoporous silica has emerged as a promising flexible platform delivering siRNA for cancer treatment. This ordered mesoporous nanosized silica provides attractive features of well-defined and tunable porosity, structure, high payload, and multiple functionalizations for targeted delivery and increasing biocompatibility over other polymeric nanocarriers. Moreover, it also overcomes the lacunae associated with traditional administration of drugs.

Efficacy of Early Intervention for Infants With Cerebral Palsy in an LMIC: An RCT.

Objective: To test efficacy of a parent-delivered multidomain early intervention (Learning through Everyday Activities with Parents [LEAP-CP]) for infants with cerebral palsy (CP) compared with equal-dose of health advice (HA), on (1) infant development; and (2) caregiver mental health. It was hypothesized that infants receiving LEAP-CP would have better motor function, and caregivers better mental health.

Methods: This was a multisite single-blind randomized control trial of infants aged 12 to 40 weeks corrected age (CA) at risk for CP (General Movements or Hammersmith Infant Neurologic Examination).

Ionic liquid modified PVDF/BCZT nanocomposites for space charge induced mechanical energy harvesting performance.

Mechanical energy harvesting performances of poly(vinylidene fluoride) (PVDF) based composites are most often correlated with their polar phase and the individual piezoelectricity of the used filler materials. Here we show that the significant enhancement of space charge polarization of the said composites can play the key dominant role in determining their mechanical energy harvesting performance regardless of their polar phase and individual piezoelectricity of the used fillers. For this purpose, ionic liquid has been incorporated into PVDF/0.

Stability of the chiral crystal phase and breakdown of the cholesteric phase in mixtures of active-passive chiral rods.

In this study, we aim to explore the effect of chirality on the phase behavior of active helical particles driven by two-temperature scalar activity. We first calculate the equation of state of soft helical particles of various intrinsic chiralities using molecular dynamics (MD) simulation. In equilibrium, the emergence of various liquid crystal (LC) phases such as nematic (), cholesteric , smectic (Sm) and crystal () crucially depends on the presence of walls that induce planar alignment.

In silico screening of chalcone derivatives as promising EGFR-TK inhibitors for the clinical treatment of cancer.

Unlabelled: Epidermal growth factor receptor (EGFR) promotes tumorigenic characteristics and activates cancer-associated signaling pathways such as Wnt/-catenin, transforming growth factor (TGF-β), and phosphoinositide-3-kinase (PI3K). Several inhibitors have been reported to suppress the activity of EGFR and are being used in cancer treatment. However, patients in the malignant stage of cancer show resistance to those inhibitors, opening a wide space for research to discover novel inhibitors.

Molecular dynamics simulations show how antibodies may rescue HIV-1 mutants incapable of infecting host cells.

High mutation and replication rates of HIV-1 result in the continuous generation of variants, allowing it to adapt to changing host environments. Mutations often have deleterious effects, but variants carrying them are rapidly purged. Surprisingly, a particular variant incapable of entering host cells was found to be rescued by host antibodies targeting HIV-1.