Classical Models of Hydroxide for Proton Hopping Simulations.

Hydronium (HO) and hydroxide (OH) ions perform structural diffusion in water via sequential proton transfers ("Grotthuss hopping"). This phenomenon can be accounted for by interspersing stochastic proton transfer events in classical molecular dynamics simulations. The implementation of OH-mediated proton hopping is particularly challenging because classical force fields are known to produce overcoordinated solvation structures around the OH ion.

Toxicological profiling of methanolic seed extract of Abutilon indicum (L.) Sweet: in-vitro and in-vivo analysis.

Ethnopharmacological Relevance: Abutilon indicum, a shrub of the Malvaceae family, is found abundantly in tropical countries like India. A. indicum is widely used for its high medicinal properties.

Cisplatin and Starvation Differently Sensitize Autophagy in Renal Carcinoma: A Potential Therapeutic Pathway to Target Variegated Drugs Resistant Cancerous Cells.

Cisplatin, a powerful chemotherapy medication, has long been a cornerstone in the fight against cancer due to chemotherapeutic failure. The mechanism of cisplatin resistance/failure is a multifaceted and complex issue that consists mainly of apoptosis inhibition through autophagy sensitization. Currently, researchers are exploring ways to regulate autophagy in order to tip the balance in favor of effective chemotherapy.

Formulation of silver nanoparticles using Duabanga grandiflora leaf extract and evaluation of their versatile therapeutic applications.

The current research focused on the green synthesis of silver nanoparticles (AgNPs) using Duabanga grandiflora leaf extract. The green synthesis of AgNPs was confirmed by the surface plasmon resonance band at 453 nm in a UV-Visible analysis. The formulated AgNPs had a diameter of around 99.

"Synthesis and characterization of a novel pyridinium iodide-tagged Schiff base and its metal complexes as potential ACHN inhibitors".

In quest of developing an efficient and effective drug against the ACHN human renal adenocarcinoma cell line herein, we report the synthesis and characterization of a novel Pyridinium iodide-tagged Schiff base (5) and its Cu (II)/Zn (II)/Cd (II)-complexes (6). The synthesized compounds are well characterized by Elemental analysis, UV-Visible, FTIR, Magnetic Susceptibility, NMR, HRMS, MALDI, and PXRD techniques. They were then subsequently tested on the ACHN cell lines using MTT assays and their IC values were determined, followed by their ROS production capacity.

Exploring the Inclusion Complex of an Anticancer Drug with β-Cyclodextrin for Reducing Cytotoxicity Toward the Normal Human Cell Line by an Experimental and Computational Approach.

The toxicity of any drug against normal cells is a health hazard for all humans. At present, health and disease researchers from all over the world are trying to synthesize designer drugs with diminished toxicity and side effects. The purpose of the present study is to enhance the bioavailability and biocompatibility of gemcitabine (GEM) by decreasing its toxicity and reducing deamination during drug delivery by incorporating it inside the hydrophobic cavity of β-cyclodextrin (β-CD) without affecting the drug ability of the parent compound (GEM).

Putative Pore Structures of Amyloid β 25-35 in Lipid Bilayers.

The amyloid β peptide aggregates to form extracellular plaques in the brains of Alzheimer's disease patients. Certain of its fragments have been found to have similar properties to those of the full-length peptide. The best-studied of these is 25-35, which aggregates into fibrils, is toxic to neurons, and forms ion channels in synthetic lipid bilayers.

Association of water, sanitation, hygiene and food practices with enteric fever in a paediatric cohort in North India.

Background: Our aim was to assess the association of water, sanitation and hygiene (WASH) and food practices with culture-confirmed enteric fever in children <15 years of age.

Methods: We followed a cohort of 6000 children from an urban low socioeconomic neighbourhood in South Delhi for 2 years to estimate burden of culture-confirmed enteric fever. Risk ratios (RRs) were estimated to study the association between WASH practices and enteric fever.

Probing the Molecular Assembly of a Metabolizer Drug with β-Cyclodextrin and Its Binding with CT-DNA in Augmenting Antibacterial Activity and Photostability by Physicochemical and Computational Methodologies.

The assembly of an inclusion complex in an aqueous medium using a metabolizer drug (dyphylline) as guest and β-cyclodextrin as host has been established, which is extremely appropriate for a variety of applications in modern biomedical sciences. The formation of the inclusion complex is established by H NMR, and surface tension and conductivity measurements demonstrate that the inclusion complex was produced with 1:1 stoichiometry. The thermodynamic parameters based on density, viscosity, and refractive index measurements were used to determine the nature of the complex.

Correction to "Synthesis and Characterization of an Inclusion Complex of dl-Aminoglutethimide with β-Cyclodextrin and Its Innovative Application in a Biological System: Computational and Experimental Investigations".

[This corrects the article DOI: 10.1021/acsomega.2c00011.

Sustainable Management of Arsenic Translocation in the Paddy Plants (Oryza sativa L) Cultivated in the Alluvial Soil of Gangetic West Bengal, India.

Rice plants are known to be more susceptible to arsenic (As) contamination during the cultivation process. Arsenic is genotoxic and can be a big threat to the rice eating people at large. Studies on an effective mitigation mechanism are the need of the hour.

Biological evaluation of a natural steroid ester, Stigmasta-5(6), 22(23)-dien-3-beta-yl acetate isolated from the Himalayan herb Astilbe rivularis as potential antitumor agent.

Background: Cancer remains a major world health issue due to its high morbidity and mortality rate. Plant based natural products (NPs) have played vital role in discovery of valuable anti-cancer drugs. Darjeeling Himalayan region has a rich diversity of therapeutic plants that can be utilized for development of novel drugs.

Synthesis and Characterization of an Inclusion Complex of dl-Aminoglutethimide with β-Cyclodextrin and Its Innovative Application in a Biological System: Computational and Experimental Investigations.

Our present study intended to investigate the encapsulation of DL-AGT within the lipophilic cavity of a β-CD molecule. The consequential inclusion system was characterized by UV-visible spectroscopy and H NMR, PXRD, SEM, and FT-IR studies. Molecular docking was performed for the inclusion complex to discover the most proper orientation, and it was seen that the drug DL-AGT fits into the cavity of β-CD in a 1:1 ratio, which was also confirmed from the Job plot.

Incidence of lab-confirmed dengue fever in a pediatric cohort in Delhi, India.

Background: Our aim was to estimate the overall and age-specific incidence of lab-confirmed dengue fever using ELISA based assays among children 6 months to 15 years in Delhi.

Methods: We enrolled a cohort of 984 children aged 6 months to <14 years in South Delhi and followed-up weekly for fever for 24 months or till 15 completed years of child-age. Households of the enrolled children were geo-tagged.

β-Cyclodextrin-Stabilized Biosynthesis Nanozyme for Dual Enzyme Mimicking and Fenton Reaction with a High Potential Anticancer Agent.

The myth of inactivity of inorganic materials in a biological system breaks down by the discovery of nanozymes. From this time, the nanozyme has attracted huge attention for its high durability, cost-effective production, and easy storage over the natural enzyme. Moreover, the multienzyme-mimicking activity of nanozymes can regulate the level of reactive oxygen species (ROS) in an intercellular system.

PLP2 drives collective cell migration via ZO-1-mediated cytoskeletal remodeling at the leading edge in human colorectal cancer cells.

Collective cell migration (CCM), in which cell-cell integrity remains preserved during movement, plays an important role in the progression of cancer. However, studies describing CCM in cancer progression are majorly focused on the effects of extracellular tissue components on moving cell plasticity. The molecular and cellular mechanisms of CCM during cancer progression remain poorly explored.

An evolutionary non-conserved motif in Helicobacter pylori arginase mediates positioning of the loop containing the catalytic residue for catalysis.

The binuclear metalloenzyme Helicobacter pylori arginase is important for pathogenesis of the bacterium in the human stomach. Despite conservation of the catalytic residues, this single Trp enzyme has an insertion sequence (-153ESEEKAWQKLCSL165-) that is extremely crucial to function. This sequence contains the critical residues, which are conserved in the homolog of other Helicobacter gastric pathogens.

Typhoid and paratyphoid fever co-infection in children from an urban slum of Delhi.

We report two cases of co-infection with Typhi and Paratyphi A identified by blood culture and confirmed by serotyping from an ongoing fever surveillance cohort in an urban slum in New Delhi. Co-infections such as these have important implications on diagnosis, treatment options including choice of antimicrobial(s), disease outcome and strategy for prevention.

Metal-induced change in catalytic loop positioning in Helicobacter pylori arginase alters catalytic function.

Arginase is a bimetallic enzyme that utilizes mainly Mn2+ or Co2+ for catalytic function. In human homolog, the substitution of Mn2+ with Co2+ significantly reduces the Km value without affecting the kcat. However, in the Helicobacter pylori counterpart (important for pathogenesis), the kcat increases nearly 4-fold with Co2+ ions both in the recombinant holoenzyme and arginase isolated from H.

Green Synthesized Carbon Quantum Dots from Polianthes tuberose L. Petals for Copper (II) and Iron (II) Detection.

In this work carbon quantum dots (CQDs) are synthesized via a simple, low cost and as well as green way using tuberose (Polianthes tuberose L.) petals as the carbon source for the first time. We have not done any surface modification to the prepared CQDs although we directly employed this as fluorescent probe for the sensitive and selective detection of Fe and Cu ions.

Review on Recent Advances in Metal Ions Sensing Using Different Fluorescent Probes.

Fluorescence probes serves as unique detection methods for its simplicity and low detection limit (LOD) and especially bioimaging ability. Research on the probes has already sprouted during the last decade with the help of its molecular recognition properties. This review spotlights recent progress in sensing and bioimaging biologically, environmentally and industrially important metal ions e.

Biochemical and biophysical studies of Helicobacter pylori arginine decarboxylase, an enzyme important for acid adaptation in host.

Despite importance of arginine decarboxylase (ADC: EC 4.1.1.