Integrated computational biophysics approach for drug discovery against Nipah virus.

The Nipah virus (NiV) poses a pressing global threat to public health due to its high mortality rate, multiple modes of transmission, and lack of effective treatments. NiV glycoprotein G (NiV-G) emerges as a promising target for the discovery of NiV drugs because of its essential role in viral entry and membrane fusion. Therefore, in this study, we applied an integrated computational and biophysics approach to identify potential inhibitors of NiV-G within a curated dataset of Peruvian phytochemicals.

Molecular Docking in Drug Discovery: Techniques, Applications, and Advancements.

The primary objective of this study is to conduct a comprehensive review of the significance of molecular docking in the field of drug discovery. This includes an examination of the various approaches and methods used in molecular docking, as well as an exploration of the techniques used for interpreting and validating docking results. To gather relevant data, a systematic search was conducted using Web of Science, PubMed, and Google Scholar.

Lumacaftor as a potential repurposed drug in targeting breast cancer stem cells: insights from in silico study.

Context: Breast cancer stem cells (BCSCs) are a small subset of cells within breast tumors with characteristics similar to normal stem cells. Despite advancements in chemotherapy and targeted therapy for breast cancer, the prognosis for breast cancer patients has remained poor due to drug resistance, reoccurrence, and metastasis. Growing evidence suggests that deregulation of the self-renewal pathways, like the Wnt signaling pathway mediated by β-catenin, plays a crucial role in the survival of breast cancer stem cells.

The Malaria Box molecules: a source for targeting the RBD and NTD cryptic pocket of the spike glycoprotein in SARS-CoV-2.

Context: SARS-CoV-2, responsible for COVID-19, has led to over 500 million infections and more than 6 million deaths globally. There have been limited effective treatments available. The study aims to find a drug that can prevent the virus from entering host cells by targeting specific sites on the virus's spike protein.

Patients with aggressive B-cell lymphoma receiving CAR T-cell therapy have a low rate of severe infections despite lack of universal antibacterial and antifungal prophylaxis.

Objectives: Our aim was to describe the frequency and severity of infectious complications after chimeric antigen receptor (CAR) T-cell therapy in patients with large B-cell lymphoma (LBCL).

Methods: We retrospectively reviewed clinical records of LBCL patients treated with CD19-targeted CAR T-cell therapy from July/2018 to December/2021 at our institution, and identified all infectious episodes from CAR T-cell infusion until disease progression, death or last follow-up.

Results: Overall, 137 patients were included.

Electronic and structural properties of Möbius boron-nitride and carbon nanobelts.

For the development of nanofilters and nanosensors, we wish to know the impact of size on their geometric, electronic, and thermal stabilities. Using the semiempirical tight binding method as implemented in the xTB program, we characterized Möbius boron-nitride and carbon-based nanobelts with different sizes and compared them to each other and to normal nanobelts. The calculated properties include the infrared spectra, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the energy gap, the chemical potential, and the molecular hardness.

Möbius carbon nanobelts interacting with heavy metal nanoclusters.

Context: The interaction between carbon nanostructures and heavy metal clusters is of great interest due to their potential applications as sensors and filters to remove the former from environment. In this work, we investigated the interaction between two types of carbon nanobelts (Möbius-type nanobelt and simple nanobelt) and nickel, cadmium, and lead nanoclusters. Our aim was to determine how both systems interact which would shed light on the potential applications of the carbon nanostructures as pollutant removal and detecting devices.

Cellular assays combined with metabolomics highlight the dual face of phenolics: From high permeability to morphological cell damage.

The Caco-2 cellular permeability of phenolic aqueous extracts from blackcurrant press cake (BC), Norway spruce bark (NS), scots pine bark (SP), and sea buckthorn leaves (SB) was evaluated by combining high-resolution mass spectrometry and atomic force microscopy. Besides, Caco-2 and HepG2 cells allowed the study of intracellular oxidative stress assessed in both apical and basolateral domains. Overall, BC and NS showed the highest total phenolic contents, 4.

Subtractive sequence analysis aided druggable targets mining in Burkholderia cepacia complex and finding inhibitors through bioinformatics approach.

Burkholderia cepacia complex (BCC) is a group of gram-negative bacteria composed of at least 20 different species that cause diseases in plants, animals as well as humans (cystic fibrosis and airway infection). Here, we analyzed the proteomic data of 47 BCC strains by classifying them in three groups. Phylogenetic analyses were performed followed by individual core region identification for each group.

Targeting notch signaling pathway in breast cancer stem cells through drug repurposing approach.

Breast cancer is recognized globally as one of the leading causes of malignant morbidity. It is a heterogeneous disease that accounts for 30 percent of all women diagnosed with cancer. To bring an anti-cancer drug from the bench to the bedside is an expensive and time-consuming process.

Impedance Spectroscopy as a Tool for the Detection of Occlusal Noncavitated Carious Lesions.

A total 302 teeth (148 molars and 154 premolars) corresponding to 152 patients aged ≥18 years were evaluated for caries using the ICDAS (International Caries Detection and Assessment System), fluorescence (DD, DIAGNOdent) and electrical impedance (IMS, CarieScan PRO) systems. Fissurotomy and intraoral radiographs were used as the gold standard. Accordingly, 27.

Glycosylation is key for enhancing drug recognition into spike glycoprotein of SARS-CoV-2.

The emergence of COVID-19 caused by SARS-CoV-2 and its spread since 2019 represents the major public health problem worldwide nowadays, which has generated a high number of infections and deaths. The spike protein (S protein) is the most studied protein of SARS-CoV-2, and key to host-cell entry through ACE2 receptor. This protein presents a large pattern of glycosylations with important roles in immunity and infection mechanisms.

Repurposing potential of Ayurvedic medicinal plants derived active principles against SARS-CoV-2 associated target proteins revealed by molecular docking, molecular dynamics and MM-PBSA studies.

All the plants and their secondary metabolites used in the present study were obtained from Ayurveda, with historical roots in the Indian subcontinent. The selected secondary metabolites have been experimentally validated and reported as potent antiviral agents against genetically-close human viruses. The plants have also been used as a folk medicine to treat cold, cough, asthma, bronchitis, and severe acute respiratory syndrome in India and across the globe since time immemorial.

Camu-camu (Myrciaria dubia) seeds as a novel source of bioactive compounds with promising antimalarial and antischistosomicidal properties.

Parasitic diseases have attracted worldwide attention of their consequent impact on mortality and morbidity. Accordingly, several plants have been screened for antiparasitic activity aiming to create new alternatives for treatment. These diseases have been neglected and have not attracted worldwide attention (nowadays), the health concerns are focused in chronic diseases, but it is necessary to focus on parasitic diseases and look for prophylactic alternatives, such as plant extracts.

Zerovalent nickel nanoparticles performance towards Cr(VI) adsorption in polluted water.

Heavy metals are one of the most common types of pollutants in ground water due to their wide sources, non-degradability and high toxicity. Many traditional wastewater treatments were not capable of removing enough such contaminants in order to meet quality standards. Nanosized zerovalent transition metals have emerged as a great candidate for ground water remediation, due to their simplicity and low fabrication cost, furthermore they can comply with simple chemical synthesis.

Novel multi-epitope protein containing conserved epitopes from different Leishmania species as potential vaccine candidate: Integrated immunoinformatics and molecular dynamics approach.

Leishmaniosis, caused by intracellular parasites of the genus Leishmania, has become a serious public health problem around the world, and for which there are currently extensive limitations. In this work, a theoretical model was proposed for the development of a multi-epitope vaccine. The protein GP63 of the parasite was selected for epitopes prediction, due to its important biological role for the infection process and abundance.

Combined Near-Infrarred Light Transillumination and Direct Digital Radiography Increases Diagnostic In Approximal Caries.

The objective of this study was to evaluate the clinical ability of Near-Infrared Light-Transillumination (NILT) for approximal dentinal caries detection and to compare with direct digital-radiography (DDR), as well as to determine whether the combination of both techniques improves the diagnostic capacity of the lesions. From 88 patients (over 18 years), 138 posterior teeth (76 molars and 62 premolars), that had approximal caries reached into dentine determined by DDR, were included. Lesion extension and DDR images were scored as follows: D0 = sound surface, D1/D2 = caries restricted to the outer/inner-half of the enamel, and D3/4 = caries restricted to the outer/inner-half of the dentin.

Potential novel inhibitors against emerging zoonotic pathogen : a virtual screening and molecular dynamics approach.

Nipah virus is a pathogen considered highly infectious, and its lethality can cause between 40% and 70% of deaths in those infected. At present, no effective treatment is available which results in an imperative need to explore new approaches to the search for drugs. Through virtual screening techniques, docking and molecular dynamics, 183 ligands were evaluated against the Nipah virus glycoprotein (NiV-G), involved throughout the process of virus entry to the host cell, resulting in a good target for blocking the infection.

PQM130, a Novel Feruloyl-Donepezil Hybrid Compound, Effectively Ameliorates the Cognitive Impairments and Pathology in a Mouse Model of Alzheimer's Disease.

Alzheimer's disease (AD) is the most frequent type of dementia in older people. The complex nature of AD calls for the development of multitarget agents addressing key pathogenic processes. Donepezil, an acetylcholinesterase inhibitor, is a first-line acetylcholinesterase inhibitor used for the treatment of AD.

Correction: Accuracy of four digital scanners according to scanning strategy in complete-arch impressions.

[This corrects the article DOI: 10.1371/journal.pone.

Cylindrical hot refractory anode vacuum arc (CHRAVA).

We present a study of a novel vacuum arc deposition system composed of a water-cooled aluminum cathode and a hot refractory anode. The plasma of the arc system was diagnosed using a cylindrical electrostatic probe. It was found that the mean electron temperature was ∼2 eV, the plasma density could be varied in the range of 0.

Accuracy of four digital scanners according to scanning strategy in complete-arch impressions.

Statement Of Problem: Although there are specific and general digital scanning guidelines depending on the system used, it is important to have the necessary flexibility in the acquisition of three-dimensional (3D) images to adapt to any clinical situation without affecting accuracy.

Purpose: The purpose of this in vitro study was to identify and compare the scanning strategy with the greatest accuracy, in terms of trueness and precision, of four intraoral scanners in the impression of a complete dental arch.

Material And Methods: Four digital scanners were evaluated with a 3D measuring software, using a highly accurate reference model obtained from an industrial scanner as a comparator.

Relationship between resolution and accuracy of four intraoral scanners in complete-arch impressions.

Background: The scanner does not measure the dental surface continually. Instead, it generates a point cloud, and these points are then joined to form the scanned object. This approximation will depend on the number of points generated (resolution), which can lead to low accuracy (trueness and precision) when fewer points are obtained.