DFT and Model Hamiltonian Study of Optoelectronic Properties of Some Low-Symmetry Graphene Quantum Dots.

We have studied the electronic and optical properties of three low-symmetry graphene quantum dots (GQDs), with point-group symmetries and . For the calculations of linear optical absorption spectra, we employed both first-principles time-dependent density-functional theory (TDDFT) and the electron-correlated Pariser-Parr-Pople (PPP) model coupled with the configuration-interaction (CI) approach. In the PPP-CI approach, calculations were performed using both screened and standard parameters, along with efficiently incorporating electron correlation effects using multireference singles-doubles CI for both ground and excited states.

DDX3X dynamics, glioblastoma's genetic landscape, therapeutic advances, and autophagic interplay.

Glioblastoma is one of the most aggressive and deadly forms of cancer, posing significant challenges for the medical community. This review focuses on key aspects of Glioblastoma, including its genetic differences between primary and secondary types. Temozolomide is a major first-line treatment for Glioblastoma, and this article explores its development, how it works, and the issue of resistance that limits its effectiveness, prompting the need for new treatment strategies.

Tumor-derived Hsp70-CD14 interaction enhances the antitumor potential of cytotoxic T cells by activating tumor-associated macrophages to express CC chemokines and CD40 costimulatory molecules.

Heat shock proteins are a widely distributed group of proteins. It is constitutively expressed in almost all organisms and shows little variation throughout evolution. Previously, HSPs, particularly Hsp70, were recognized as molecular chaperones that aid in the proper three-dimensional folding of newly synthesized polypeptides in cells.

Role of Acamprosate and Baclofen as Anti-craving Agents in Alcohol Use Disorder: A 12-Week Prospective Study.

Background Alcohol use disorder (AUD) is one of the most common substance use disorders globally. It is a chronic mental illness characterized by frequent relapses. Hence, preventing relapse is one of the most important aspects of the management of patients with AUD.

Synthesized Gold Nanoparticles with Moringa Oleifera leaf Extract Induce Mitotic Arrest (G2/M phase) and Apoptosis in Dalton's Lymphoma Cells.

The therapeutic potential of chemically synthesized AuNPs has been demonstrated in various types of cancer. However, gold nanoparticles (AuNPs) synthesized using typical chemical methods have concerns regarding their environmental safety and adverse impact on human well-being. To overcome this issue, we used an environmentally friendly approach in which gold nanoparticles were synthesized using Moringa oleifera leaf extract (MLE).

Ultrahigh Photo-Responsivity and Detectivity in 2D Bismuth Sulfide Photodetector for Vis-NIR Radiation.

Bismuth sulfide (BiS) exhibits a direct energy bandgap and an exceptional optical absorption capability over a broadband radiation, thus presents a novel class of 2D photodetector material. The field effect transistor (FET) photodetector device is fabricated from 2D BiS. An anomalous variation in the transport characteristics of 2D BiS is observed with the variation in temperature.

Pharmacological Insights: Mitochondrial ROS Generation by FNC (Azvudine) in Dalton's Lymphoma Cells Revealed by Super Resolution Imaging.

Nucleoside analogs are a common form of chemotherapy that disrupts DNA replication and repair, leading to cell cycle arrest and apoptosis. Reactive oxygen species (ROS) production is a significant mechanism through which these drugs exert their anticancer effects. This study investigated a new nucleoside analog called FNC or Azvudine, and its impact on ROS production and cell viability in Dalton's lymphoma (DL) cells.

FNC (4'-azido-2'-deoxy-2'-fluoro(arbino)cytidine) as an Effective Therapeutic Agent for NHL: ROS Generation, Cell Cycle Arrest, and Mitochondrial-Mediated Apoptosis.

Cytotoxic nucleoside analogs (NAs) hold great promise in cancer therapeutics by mimicking endogenous nucleosides and interfering with crucial cellular processes. Here, we investigate the potential of the novel cytidine analog, 4'-azido-2'-deoxy-2'-fluoro(arbino)cytidine (FNC), as a therapeutic agent for Non-Hodgkin lymphoma (NHL) using Dalton's lymphoma (DL) as a T-cell lymphoma model. FNC demonstrated dose- and time-dependent inhibition of DL cell growth and proliferation.

Mitochondrial-mediated apoptosis as a therapeutic target for FNC (2'-deoxy-2'-b-fluoro-4'-azidocytidine)-induced inhibition of Dalton's lymphoma growth and proliferation.

Purpose: T-cell lymphomas, refer to a diverse set of lymphomas that originate from T-cells, a type of white blood cell, with limited treatment options. This investigation aimed to assess the efficacy and mechanism of a novel fluorinated nucleoside analogue (FNA), 2'-deoxy-2'-β-fluoro-4'-azidocytidine (FNC), against T-cell lymphoma using Dalton's lymphoma (DL)-bearing mice as a model.

Methods: Balb/c mice transplanted with the DL tumor model received FNC treatment to study therapeutic efficacy against T-cell lymphoma.

Potential implications of protein kinase Cα in pathophysiological conditions and therapeutic interventions.

PKCα is a molecule with many functions that play an important role in cell survival and death to maintain cellular homeostasis. Alteration in the normal functioning of PKCα is responsible for the complicated etiology of many pathologies, including cancer, cardiovascular diseases, kidney complications, neurodegenerative diseases, diabetics, and many others. Several studies have been carried out over the years on this kinase's function, and regulation in normal physiology and pathological conditions.

Safety Assessment of a Nucleoside Analogue FNC (2'-deoxy-2'- β-fluoro-4'-azidocytidine ) in Balb/c Mice: Acute Toxicity Study.

Objectives: The present study aimed to provide an insight into the acute toxicity of a novel fluorinated nucleoside analogue (FNA), FNC (Azvudine or2'-deoxy-2'-β-fluoro-4'-azidocytidine). FNC showed potent anti-viral and anti-cancer activities and approved drug for high-load HIV patients, despite, its acute toxicity study being lacking.

Materials And Methods: OECD-423 guidelines were followed during this study and the parameters were divided into four categories - behavioral parameters, physiological parameters, histopathological parameters, and supplementary tests.

Influence of native defects on magneto-optoelectronic properties of-MoO.

Semiconducting oxides possess a variety of intriguing electronic, optical, and magnetic properties, and native defects play a crucial role in these systems. In this study, we study the influence of native defects on these properties of-MoOusing the first-principles density functional theory calculations. From the formation energy calculations, it is concluded that Mo vacancies are difficult to form in the system, while O and Mo-O co-vacancies are energetically quite favorable.

On using non-Kekulé triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components.

The goal of present study is to explore how the size and functionalization of graphene quantum dots (GQDs) affect their sensing capabilities. Specifically, we investigated the adsorption of SO, SOF, SOF, and SF on GQDs that were functionalized with -CH, -COCH, and -NH. We used density functional theory to analyse the electronic properties of these functionalized GQDs and found that the functionalization significantly altered their electronic properties.

Anstudy of catechol sensing in pristine and transition metal decorated-graphyne.

Catechol is a toxic biomolecule due to its low degradability to the ecosystem and unpredictable impact on human health. In this work, we have investigated the catechol sensing properties of pristine and transition metal (Ag, Au, Pd, and Ti) decorated-graphyne (GY) systems by employing the density functional theory and first-principles molecular dynamics approach. Simulation results revealed that Pd and Ti atom is more suitable than Ag and Au atom for the decoration of the GY structure with a large charge transfer of 0.

Benchmarking Gaussian Basis Sets in Quantum-Chemical Calculations of Photoabsorption Spectra of Light Atomic Clusters.

The choice of Gaussian basis functions for computing the ground-state properties of molecules and clusters, employing wave function-based electron-correlated approaches, is a well-studied subject. However, the same cannot be said when it comes to the excited-state properties of such systems, in general, and optical properties, in particular. The aim of the present study is to understand how the choice of basis functions affects the calculations of linear optical absorption in clusters, qualitatively and quantitatively.

Quantum interference effects elucidate triplet-pair formation dynamics in intramolecular singlet-fission molecules.

Quantum interference (QI)-the constructive or destructive interference of conduction pathways through molecular orbitals-plays a fundamental role in enhancing or suppressing charge and spin transport in organic molecular electronics. Graphical models were developed to predict constructive versus destructive interference in polyaromatic hydrocarbons and have successfully estimated the large conductivity differences observed in single-molecule transport measurements. A major challenge lies in extending these models to excitonic (photoexcited) processes, which typically involve distinct orbitals with different symmetries.

Reply to the 'Comment on "Structural, electrical and multiferroic characteristics of lead-free multiferroic: Bi(CoTi)O-BiFeO solid solution"' by P. E. Tomaszewski, , 2022, , DOI: 10.1039/D1RA08415A.

The cobalt and titanium modified BiFeO [, Bi(CoTiFe)O; referred to as BCTF80/20] solid solution was synthesized a simple and cost effective solid-state technique, and numerous sets of studies (structural, elemental, electrical, leakage current, multiferroic and other properties) were carried out and reported. The basic structural symmetry was investigated and phase identification of the prepared samples was carried out by analyzing powder X-ray diffraction data through the widely used "POWDMULT" software. From the XRD pattern [Fig.

Moringa oleifera L. leaf extract induces cell cycle arrest and mitochondrial apoptosis in Dalton's Lymphoma: An in vitro and in vivo study.

Ethnopharmacological Relevance: The present work is based on a wide spectrum of evidences available from scientific literature which reflects nutritional and medicinal values of natural products such as plants and their extracts. Moringa oleifera is one such popular plant species amidst indigenous tribal communities which is frequently used to treat ailments such as piles, sore throat, eye and ear infections and even poisonous bites of tropical fauna such as insects or snakes. Furthermore decoction of leaf and bark was used to cure fever and cough.

Prediction of a novel 2D porous boron nitride material with excellent electronic, optical and catalytic properties.

Holey graphyne (HGY) is a recently synthesized two-dimensional semiconducting allotrope of carbon composed of a regular pattern of six- and eight-vertex carbon rings. In this study, based on first-principles density functional theory and molecular dynamics simulations, we predict a similar stable porous boron nitride holey graphyne-like structure that we call BN-holey-graphyne (BN-HGY). The dynamical and thermal stability of the structure at room temperature is confirmed by performing calculations of the phonon dispersion relations, and also molecular dynamics simulations.

An-study of the Y decorated 2D holey graphyne for hydrogen storage application.

Expanding pollution and rapid consumption of natural reservoirs (gas, oil, and coal) led humankind to explore alternative energy fuels like hydrogen fuel. Solid-state hydrogen storage is most desirable because of its usefulness in the onboard vehicle. In this work, we explored the yttrium decorated ultra porous, two-dimensional holey-graphyne for hydrogen storage.

Cobalt (III) complex exerts anti-cancer effects on T cell lymphoma through induction of cell cycle arrest and promotion of apoptosis.

Purpose: Cobalt-based compounds are emerging as a non-platinum-based anti-cancer effective therapeutic agent. However, there is a limited study regarding the therapeutic efficacy of Cobalt-based drugs against Non-Hodgkin's Lymphoma (NHLs) such as T cell lymphoma. Therefore, in the present study we investigated the anti-tumor role of cobalt(III) complex [Co(ptsm)NH(o-phen)]·CHOH on Dalton's Lymphoma (DL) cells.

Evidence that PKCα inhibition in Dalton's Lymphoma cells augments cell cycle arrest and mitochondrial-dependent apoptosis.

Protein kinase Cα (PKCα), belonging to ser/thr protein kinase, perform various biological functions. Overexpression of PKCα has been observed in multiple human malignancies including lymphoma. However, the molecular pathogenesis and involvement of PKCα in Non-Hodgkin lymphoma (NHL) are not clearly understood.

Why Does a BH Icosahedron Need Two Electrons to be Stable: A First-Principles Electron-Correlated Investigation of BH ( = 6, 12) Clusters.

In this work, we present large-scale electron-correlated computations on various conformers of BH and BH clusters to understand the reasons behind the high stability of dianion icosahedron () and cage-like BH geometries. Although the B icosahedron is the basic building block in some structures of bulk boron, it is unstable in its free form. Furthermore, its H-passivated entity, i.

Challenges for dental professionals during COVID-19 pandemic: Are we prepared?

Background: With the emerging knowledge and understanding of novel coronavirus infection, dentists must be capable of resuming their practice with necessary precautions in near future; hence, the aim of the present study was to evaluate the knowledge, attitude, and practices along with felt challenges by the dentists concerning practicing dentistry during pandemic in India.

Materials And Methods: An online cross-sectional questionnaire study was conducted on the dental practitioners of Uttarakhand, India. The dentists were approached by obtaining their E-mail address from the heads of dental institutions or dental association branches in the state.

Transgenic chickpea (Cicer arietinum L.) harbouring AtDREB1a are physiologically better adapted to water deficit.

Background: Chickpea (Cicer arietinum L.) is the second most widely grown pulse and drought (limiting water) is one of the major constraints leading to about 40-50% yield losses annually. Dehydration responsive element binding proteins (DREBs) are important plant transcription factors that regulate the expression of many stress-inducible genes and play a critical role in improving the abiotic stress tolerance.