Radiotherapy is used to treat over 50% of cancer patients. It is often used in combination with surgery, chemotherapy, and immunotherapy, for cancers of the breast, lung, oesophagus, and rectum. Ionising radiation predominantly exerts its anti-cancer effect through both direct DNA damage and indirectly via water radiolysis and the production of reactive oxygen species.
View Article and Find Full Text PDFJ Chem Theory Comput
August 2024
Frozen density embedding (FDE) with freeze-thaw cycles is a formally exact embedding scheme. In practice, this method is limited to systems with small density overlaps when approximate nonadditive kinetic energy functionals are used. It has been shown that the use of approximate nonadditive kinetic energy functionals can be avoided when external orthogonality (EO) is enforced, and FDE can then generate exact results even for strongly overlapping subsystems.
View Article and Find Full Text PDFSurface-enhanced Raman scattering (SERS) provides detailed information about the binding of molecules at interfaces and their interactions with the local environment due to the large enhancement of Raman scattering. This enhancement arises from a combination of the electromagnetic mechanism (EM) and chemical mechanism (CM). While it is commonly accepted that EM gives rise to most of the enhancement, large spectral changes originate from CM.
View Article and Find Full Text PDFIntroduction: The increasing ageing of the population with growth in NCD burden in India has put unprecedented pressure on India's health care systems. Shortage of skilled human resources in health, particularly of specialists equipped to treat NCDs, is one of the major challenges faced in India. Keeping in view the shortage of healthcare professionals and the guidelines in NEP 2020, there is an urgent need for more health professionals who have received training in the diagnosis, prevention, and treatment of NCDs.
View Article and Find Full Text PDFEpithelial ovarian cancer (EOC) is the gynaecological malignancy with highest mortality. Although adjuvant treatment with carboplatin and paclitaxel leads to an objective response in ~80% of these patients, a majority will relapse within two years. Better methods for assessing long-term treatment outcomes are needed.
View Article and Find Full Text PDFPurpose: To examine the role of RhoB expression in relation to chemotherapy response, clinical outcomes and associated signaling pathways in colorectal cancer patients.
Materials And Methods: The study included 5 colon cancer cell lines, zebrafish embryos and 260 colorectal cancer patients treated with 5-fluorouracil (5-FU) and oxaliplatin (OXL). The methods consisted of CRISPR/Cas9, reactive oxygen species (ROS), caspase-3 activity, autophagy flux, in-silico RNA sequencing and immunohistochemistry.
Purpose: The Focused Assessment with Sonography for Trauma (FAST) is a tool to rapidly detect intraabdominal and intrapericardial fluid with point-of-care ultrasound. Previous studies have questioned the role of FAST in patients with pelvic fractures. The aim of the present study was to assess the accuracy of FAST to detect clinically significant intraabdominal hemorrhage in patients with pelvic fractures.
View Article and Find Full Text PDFFor large plasmonic nanoparticles, retardation effects become important once their length becomes comparable to the wavelength of light. However, most models do not incorporate retardation effects due to the high computational cost of solving for the optical properties of large atomistic electrodynamics systems. In this work, we derive and implement a recursive fast multipole method (FMM) in Cartesian coordinates that includes retardation effects.
View Article and Find Full Text PDFStrong light-matter interactions significantly modify the optical properties of molecules in the vicinity of plasmonic metal nanoparticles. Since the dimension of the plasmonic cavity approaches that of the molecules, it is critical to explicitly describe the nanoparticle junctions. In this work, we use the discrete interaction model/quantum mechanical (DIM/QM) method to model the coupling between the plasmonic near-field and molecular excited states.
View Article and Find Full Text PDFDNA-stabilized silver nanoclusters have emerged as an intriguing type of nanomaterial due to their unique optical and electronic properties, with potential applications in areas such as biosensing and imaging. The development of efficient methods for modeling these properties is paramount for furthering the understanding and utilization of these clusters. In this study, a hybrid quantum mechanical and molecular mechanical approach for modeling the optical properties of a DNA-templated silver nanocluster is evaluated.
View Article and Find Full Text PDFBiochim Biophys Acta Mol Basis Dis
February 2024
Choroideremia (CHM) is a rare X-linked chorioretinal dystrophy affecting the photoreceptors, retinal pigment epithelium (RPE) and choroid, however, the involvement of the choroid in disease progression is not fully understood. CHM is caused by mutations in the CHM gene, encoding the ubiquitously expressed Rab escort protein 1 (REP1). REP1 plays an important role in intracellular trafficking of vesicles, including melanosomes.
View Article and Find Full Text PDFBackground: Uveal melanoma is a poor prognosis cancer. Ergolide, a sesquiterpene lactone isolated from , exerts anti-cancer properties. The objective of this study was to evaluate whether ergolide reduced metastatic uveal melanoma (MUM) cell survival/viability and ; and to understand the molecular mechanism of ergolide action.
View Article and Find Full Text PDFGold nanoparticles were functionalized with natural abundance and C-labeled N-heterocyclic carbenes (NHCs) to investigate the Au-C stretch. A combinatorial approach of surface enhanced Raman spectroscopy (SERS) and density-functional theory (DFT) calculations highlighted vibrational modes significantly impacted by isotopic labeling at the carbene carbon. Critically, no isotopically-impacted stretching mode showed majority Au-C character.
View Article and Find Full Text PDFOcular surface neovascularization and its resulting pathological changes significantly alter corneal refraction and obstruct the light path to the retina, and hence is a major cause of vision loss. Various factors such as infection, irritation, trauma, dry eye, and ocular surface surgery trigger neovascularization via angiogenesis and lymphangiogenesis dependent on VEGF-related and alternative mechanisms. Recent advances in antiangiogenic drugs, nanotechnology, gene therapy, surgical equipment and techniques, animal models, and drug delivery strategies have provided a range of novel therapeutic options for the treatment of ocular surface neovascularization.
View Article and Find Full Text PDFSignal Transduct Target Ther
August 2023
Although VEGF-B was discovered as a VEGF-A homolog a long time ago, the angiogenic effect of VEGF-B remains poorly understood with limited and diverse findings from different groups. Notwithstanding, drugs that inhibit VEGF-B together with other VEGF family members are being used to treat patients with various neovascular diseases. It is therefore critical to have a better understanding of the angiogenic effect of VEGF-B and the underlying mechanisms.
View Article and Find Full Text PDFBackground: The World Health Organization (WHO) predicts a global shortfall of 18 million health workers by 2030, particularly in low- and middle-income countries like India. The country faces challenges such as inadequate numbers of health professionals, poor quality of personnel, and outdated teaching styles. Digital education may address some of these issues, but there is limited research on what approaches work best in the Indian context.
View Article and Find Full Text PDFThe circadian clock in animals and humans plays crucial roles in multiple physiological processes. Disruption of circadian homeostasis causes detrimental effects. Here, it is demonstrated that the disruption of the circadian rhythm by genetic deletion of mouse brain and muscle ARNT-like 1 (Bmal1) gene, coding for the key clock transcription factor, augments an exacerbated fibrotic phenotype in various tumors.
View Article and Find Full Text PDFThis presentation considers the effects that DNA-templating has on the optical properties of a 16-atom silver cluster. To accomplish this, hybrid quantum mechanical and molecular mechanical simulations of a Ag-DNA complex have been carried out and compared with pure time-dependent density functional theory calculations of two Ag clusters in vacuum. The presented results show that the templating DNA polymers both red-shift the one-photon absorption of the silver cluster and increase its intensity.
View Article and Find Full Text PDFp53 mutation is common and highly related to radiotherapy resistance in rectal cancer. APR-246, as a small molecule, can restore the tumor-suppressor function to mutant p53. As there is currently no existing study on combining APR-246 with radiation in rectal cancer, our objective was to investigate whether APR-246 could enhance the sensitivity of colorectal cancer cells, regardless of their p53 status, to radiation treatment.
View Article and Find Full Text PDFN-Heterocyclic carbenes (NHCs) are an attractive alternative to thiol ligands when forming self-assembled monolayers on noble-metal surfaces; however, relative to the well-studied thiol monolayers, comparatively little is known about the binding, orientation, and packing of NHC monolayers. Herein, we combine surface-enhanced Raman spectroscopy (SERS) and first-principles theory to investigate how the alkyl "wingtip" groups, i.e.
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