screening of dicoumarols as potential enzyme inhibitors in : molecular docking, ADME, QSAR and MD simulations.

UDP-N-acetylenolpyruvoylglucosamine reductase ( from has gathered significant pharmaceutical interest as a pivotal target because of its essential role in bacterial viability. This study employed computational methods to screen and assess the inhibitory potential of dicoumarol derivatives against the protein. A diverse set of dicoumarols, sourced from PubChem and Zinc database, is subjected to molecular docking, ADME studies, and MD simulations to elucidate interacting modes and stability.

Identification of novel inhibitors of cancer target telomerase using a dual structure-based pharmacophore approach to virtually screen libraries, molecular docking and validation by molecular dynamics simulations.

In about 85% of cancer malignancies, replicative immortality caused by increased telomerase activity makes it an attractive target for developing anticancer therapeutics. However, the lack of approved small-molecule inhibitors rooted in the structural ambiguity of telomerase has impeded drug development for decades. In this study, we have exploited the FVYL pocket in the thumb domain, which plays a key role in the enzyme's processivity.

Alkhumra Hemorrhagic Fever Virus (AHFV): A Concise Overview.

Alkhumra fever is a viral disease caused by the Alkhumra hemorrhagic fever virus (AHFV). It belongs to family , genus . AHFV is primarily transmitted to humans through the bite of infected ticks, for example, .

Monkeypox (Mpox): Diagnosis and Emerging Challenges.

Monkeypox (Mpox) has once again been designated a Public Health Emergency of International Concern (PHEIC) as of August, 2024. The severity of the disease is underscored by its significant mortality rate, and unfortunately, there are no targeted therapeutics currently available for this viral infection. Management relies on preventive measures and the use of existing smallpox vaccines due to their genetic similarity to the Mpox virus.

Influence of head and neck cancer exosomes on macrophage polarization.

Background: Tumor cells within the tumor microenvironment (TME) release exosomes that influence macrophage phenotypes, either pro-tumorigenic or anti-tumorigenic. This mechanism, especially in head and neck squamous cell carcinoma (HNSCC), remains poorly understood. This study investigates the role of HNSCC exosomes in macrophage polarization.

Rheology of Ring Copolymers in Dilute Solutions.

We investigate the rheology of ring copolymers theoretically within the framework of the optimized Rouse-Zimm theory in dilute solutions. The ring copolymer is composed of two type of monomers (A and B) of different sizes (A < B), which is represented by unequal-sized beads connected via harmonic springs with different spring constants. The hydrodynamic interactions (HI) between the monomers is modeled using the preaveraged HI tensor.

Microwave-assisted synthesis of base-modified fluorescent 1,4-dihydropyridine nucleosides: photophysical characterization and insights.

A synthesis of a small library of fluorescent 1,4-dihydropyridine nucleoside analogues has been successfully carried out under solvent-free conditions a one-pot three-component Hantzsch condensation reaction. The process involved a Ba(NO) catalyzed solvent-free reaction between 3',5'-di--acetyl-5-formyl-2'-deoxyuridine, differently substituted β-keto ester and ammonium acetate under microwave irradiation. This facile methodology yielded the desired products with very high yields (86-96%) under solvent-free reaction conditions in a short reaction time, which was followed by a simple workup.

Quest for discovering novel CDK12 inhibitor.

CDK12 is essential for cellular processes like RNA processing, transcription, and cell cycle regulation, inhibiting cancer cell growth and facilitating macrophage invasion. CDK12 is a significant oncogenic factor in various cancers, including HER2-positive breast cancer, Anaplastic thyroid carcinoma, Hepatocellular carcinoma, prostate cancer, and Ewing sarcoma. It is also regarded as a potential biomarker, emphasizing its broader significance in oncology.

Role of myeloid-derived suppressor and Th17/Treg cells in post-COVID-19 Rhino-Orbital mucormycosis cases.

Rhino-Orbital-Cerebral Mucormycosis (ROCM) cases increased sharply in India during the second COVID-19 wave. Due to uncontrolled hyperglycemia, prolonged steroid use, and high ferritin levels, the immune system was dysregulated throughout this surge. Our study examined post-COVID-19 ROCM patients' T regulatory cell (Treg), T helper 17 cell (Th17) and Myeloid derived suppressor cell (MDSC) levels before and after three months of treatment.

Effect of antiepileptic drug monotherapy on endogenous sex hormonal profile in men and women with epilepsy.

Objective: To assess the alterations of endogenous sex hormone profiles in patients with epilepsy (PWE) on different antiepileptic drug (AED) monotherapies compared to healthy controls and drug naïve PWE (DNPWE).

Methods: Four databases MEDLINE, EMBASE, SCOPUS, and CENTRAL were searched for analytical observational/intervention studies on the assessment of endogenous sex hormones in PWE compared to healthy controls and DNPWE. Two researchers reviewed the title/abstract, and full-text articles for the selection of the studies independently.

SARS-CoV-2 pathophysiology and post-vaccination severity: a systematic review.

Currently, COVID-19 is still striking after 4 years of prevalence, with millions of cases and thousands of fatalities being recorded every month. The virus can impact other major organ systems, including the gastrointestinal tract (GIT), cardiovascular, central nervous system, renal, and hepatobiliary systems. The resulting organ dysfunction from SARS-CoV-2 may be attributed to one or a combination of mechanisms, such as direct viral toxicity, disruptions in the renin-angiotensin-aldosterone system (RAAS), thrombosis, immune dysregulation, and ischemic injury due to vasculitis.

Comparative transcriptomics of a generalist aphid, and a specialist aphid, reveals molecular signatures associated with diversity of their feeding behaviour and other attributes.

Introduction: Aphids are phloem sap-sucking insects and are a serious destructive pest of several crop plants. Aphids are categorized as "generalists" or "specialists" depending on their host range. (Sulz.

Biodetection Strategies for Selective Identification of Candidiasis.

Fungi are among the predominant pathogens seen in a greater proportion of infections acquired in healthcare settings. A common fungus that causes infections in medical settings is species. Hospitalized patients who suffer from fungal diseases such as candidiasis and candidemia often have elevated rates of mortality and morbidity.

New thiourea derivatives that target the episomal silencing SMC5 protein to inhibit HBx-dependent viral DNA replication and gene transcription.

Unlabelled: Antivirals such as nucleotide analogs (NAs) are potent inhibitors of hepatitis B virus (HBV) replication. However, NAs fail to diminish the signaling and mitogenic activities of the transactivator HBx protein. Earlier we have shown that thiourea derivative IR-415 (DSA-00) targeted HBx to down-regulate its target viral and host genes.

Nutritional Guidelines for Patients with Type 1 Diabetes Mellitus and its Adherence- A Narrative Review.

Nutritional guidelines are of importance in directing food choices of T1D patients. The objective is to summarise existing nutritional recommendations and examine its adherence by T1D patients. Literature was searched on dietary guidelines in T1D using electronic databases PubMed, Science Direct, Scopus, Google Scholar, in English and 29 papers were selected.

Higher Body Mass Index is Associated with Increased Oxidative Stress in Patients of Type 2 Diabetes Mellitus.

Introduction: Type 2 diabetes mellitus (T2DM) is closely associated with the obesity; however, certain proportion of T2DM patients is non-obese or lean (BMI < 18.5 kg/m). Obesity has long been associated with oxidative stress; however, there are no studies available documenting levels of oxidative stress in the lean patients of T2DM.

Synthesis and mechanistic studies of 4-aminoquinoline-Isatin molecular hybrids and Schiff's bases as promising antimicrobial agents.

In this investigation, to determine their potential as specific antibacterial agents, Schiff's bases (LT-SB1-23 and SB1-SB12) and novel quinoline-isatin hybrids were subjected to microbiological testing. The in-vitro screening against bacterial strains (Escherichia coli, Enterococcus faecalis, Bacillus subtilis, Staphylococcus aureus, Pseudomonas aeruginosa, and Salmonella typhi) exhibited their antibacterial potential with many of the compounds showing inhibition range of 90-100 % at 200 μg/mL, against most of the tested strains. The MIC values of some of the compounds showed good antibacterial efficacy with values ranging from 32 to 128 μg/mL.

Spin Polarization and Phase Transformation-Aided Efficient Overall Water Splitting Using NiMnGaCu Ferromagnetic Shape Memory Heusler Alloy.

We demonstrate experimentally that the combination of half-metallic property and shape memory features of the NiMnGaCu (NMGC) alloy can synergistically catalyze both the oxygen and hydrogen evolution reactions, leading to excellent water splitting. NMGC, a copper-doped nickel-based ferromagnetic shape memory alloy, undergoes first-order martensite to austenite phase transition with temperature variations. The martensite phase of NMGC demonstrates remarkable efficiency for both the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER).

From teeth to ethnicity: A neural network approach to predicting population of origin through dental traits and anomalies.

Background: This study aimed to investigate the prevalence of dental traits and anomalies in five North Indian populations (Khas Bodhi, Jaat, Khatri, Garhwali, and Gujjar) and predict the population of origin based on these traits and anomalies for forensic applications.

Methods: We assessed dental traits and anomalies in 454 individuals through intraoral examination. Neural network analysis was employed to predict the population of origin based on a combination of dental traits and anomalies.

EpiBrCan-Lite: A lightweight deep learning model for breast cancer subtype classification using epigenomic data.

Background And Objectives: Early breast cancer subtypes classification improves the survival rate as it facilitates prognosis of the patient. In literature this problem was prominently solved by various Machine Learning and Deep Learning techniques. However, these studies have three major shortcomings: huge Trainable Weight Parameters (TWP), suffer from low performance and class imbalance problem.

The Golden Age of Thermally Activated Delayed Fluorescence Materials: Design and Exploitation.

Since the seminal report by Adachi and co-workers in 2012, there has been a veritable explosion of interest in the design of thermally activated delayed fluorescence (TADF) compounds, particularly as emitters for organic light-emitting diodes (OLEDs). With rapid advancements and innovation in materials design, the efficiencies of TADF OLEDs for each of the primary color points as well as for white devices now rival those of state-of-the-art phosphorescent emitters. Beyond electroluminescent devices, TADF compounds have also found increasing utility and applications in numerous related fields, from photocatalysis, to sensing, to imaging and beyond.

Effect of pain neuroscience education (PNE) in people with different mechanisms of chronic pain: A systematic review and meta-analysis.

Background: Chronic pain poses a multifaceted and prevalent challenge that significantly affects an individual's quality of life. Sensory mechanisms, behavioural components (kinesiophobia and catastrophising), and social factors can influence pain perception in both younger and older populations. Moreover, the mechanisms underlying these altered pain phenotypes require further investigation in order to plan appropriate treatment.

Circulating tumor cells in solid malignancies: From advanced isolation technologies to biological understanding and clinical relevance in early diagnosis and prognosis.

Circulating tumor cells (CTCs) are shed from primary tumors and travel through the body via circulation, eventually settling to form micrometastases under favorable conditions. Numerous studies have identified CTCs as a negative prognostic indicator for survival across various cancer types. CTCs mirror the current heterogeneity and genetic and biological state of tumors, making their study invaluable for understanding tumor progression, cell senescence, and cancer dormancy.