Structure-Guided Antiviral Peptides Identification Targeting the HIV-1 Integrase.

HIV-1 integrase (IN), a major protein in the HIV life cycle responsible for integrating viral cDNA into the host DNA, represents a promising drug target. Small peptides have emerged as antiviral therapeutics for HIV because of their facile synthesis, highly selective nature, and fewer side effects. However, selecting the best candidates from a vast pool of peptides is a daunting task.

Integrated Gene Expression Data-Driven Identification of Molecular Signatures, Prognostic Biomarkers, and Drug Targets for Glioblastoma.

Glioblastoma (GBM) is a highly prevalent and deadly brain tumor with high mortality rates, especially among adults. Despite extensive research, the underlying mechanisms driving its progression remain poorly understood. Computational analysis offers a powerful approach to explore potential prognostic biomarkers, drug targets, and therapeutic agents for GBM.

Unveiling Neuroprotective Potential of Spice Plant-Derived Compounds against Alzheimer's Disease: Insights from Computational Studies.

Alzheimer's disease (AD) is a serious threat to the global health care system and is brought on by a series of factors that cause neuronal dysfunction and impairment in memory and cognitive decline. This study investigated the therapeutic potential of phytochemicals that belong to the ten regularly used spice plants, based on their binding affinity with AD-associated proteins. Comprehensive docking studies were performed using AutoDock Vina in PyRx followed by molecular dynamic (MD) simulations using AMBER 14.

Pseudocapacitive Properties of Isostructural Oxides Sr LaBMnO (B=Co, Fe).

Pseudocapacitors promise to fill the gap between traditional capacitors and batteries by delivering reasonable energy densities and power densities. In this work, pseudocapacitive charge storage properties are demonstrated for two isostructural oxides, Sr LaFeMnO and Sr LaCoMnO . These materials comprise spatially separated bilayer stacks of corner sharing BO units (B=Fe, Co or Mn).

Unraveling the impact of ORF3a Q57H mutation on SARS-CoV-2: insights from molecular dynamics.

ORF3a is a conserved accessory protein of SARS-CoV-2, linked to viral infection and pathogenesis, with acquired mutations at various locations. Previous studies have shown that the occurrence of the Q57H mutation is higher in comparison to other positions in ORF3a. This mutation is known to induce conformational changes, yet the extent of structural alteration and its role in the viral adaptation process remain unknown.

Directing the size and dispersity of silver nanoparticles with kudzu leaf extracts.

Kudzu is an abundant and invasive species in the Southeastern United States. The prospective use of kudzu as a non-toxic, green and biocompatible reducing and stabilizing agent for one-pot Ag nanoparticle synthesis was investigated. Ag nanoparticles were synthesized using aqueous and ethanolic kudzu leaf and stem extracts.

Exploring Prognostic Biomarkers of Acute Myeloid Leukemia to Determine Its Most Effective Drugs from the FDA-Approved List through Molecular Docking and Dynamic Simulation.

Acute myeloid leukemia (AML) is a blood cancer caused by the abnormal proliferation and differentiation of hematopoietic stem cells in the bone marrow. The actual genetic markers and molecular mechanisms of AML prognosis are unclear till today. This study used bioinformatics approaches for identifying hub genes and pathways associated with AML development to uncover potential molecular mechanisms.

Vacancy effect on the electrocatalytic activity of LaMnCoO for hydrogen and oxygen evolution reactions.

Development of efficient electrocatalysts for water splitting can be a significant step toward green hydrogen generation. In this work, a remarkable enhancement of electrocatalytic properties is achieved through the incorporation of oxygen-vacancies in a perovskite oxide, while maintaining the same structural framework. The oxygen-deficient material LaMnCoO (LaMnCoO) is isostructural to the parent stoichiometric material, but shows drastically enhanced electrocatalytic properties for both half-reactions of water-splitting, namely hydrogen-evolution and oxygen-evolution reactions, due to the oxygen-vacancies.

Fractal, recurrent, and dense U-Net architectures with EfficientNet encoder for medical image segmentation.

Purpose: U-Net is a deep learning technique that has made significant contributions to medical image segmentation. Although the accomplishments of deep learning algorithms in terms of image processing are evident, many challenges still need to be overcome to achieve human-like performance. One of the main challenges in building deeper U-Nets is black-box problems, such as vanishing gradients.

Predicting protein function and orientation on a gold nanoparticle surface using a residue-based affinity scale.

The orientation adopted by proteins on nanoparticle surfaces determines the nanoparticle's bioactivity and its interactions with living systems. Here, we present a residue-based affinity scale for predicting protein orientation on citrate-gold nanoparticles (AuNPs). Competitive binding between protein variants accounts for thermodynamic and kinetic aspects of adsorption in this scale.

Predicting the strength of concrete made with stone dust and nylon fiber using artificial neural network.

Excessive demand of concrete is causing depletion of natural sand resources. Especially, the extraction of river sand negatively affects its surrounding environment. A sustainable solution to this problem can be the proper utilization of waste materials and by-products like stone dust (SD) as fine aggregate replacement in concrete.

Light chain deposition disease masquerading as smoking-associated nodular glomerulosclerosis with deposits identified by electron microscopy only.

Light chain deposition disease (LCDD) is a form of monoclonal gammopathy of renal significance. The diagnosis is based on the immunofluorescence (IF) findings of linear monoclonal light chain staining of basement membranes throughout the kidney, which appear as non-organized, granular punctate to powdery electron dense deposits by electron microscopy (EM). Although "LCDD by IF only" without EM deposits has been well-described, LCDD identified by EM with negative IF is very rare and hardly mentioned in the literature.

Perovskite Oxides as Electrocatalysts for Hydrogen Evolution Reaction.

Hydrogen generation through electrocatalytic splitting of water, i.e., hydrogen evolution reaction (HER), is an attractive method of converting the electricity generated from renewable sources into chemical energy stored in hydrogen molecules.

Antioxidant assessment of agricultural produce using fluorescence techniques: a review.

The study of bioactive compounds like food antioxidants is getting huge attention and curiosity by researchers and other relevant stakeholders (e.g., food and pharmaceutical industries) due to their health benefits.

Quantitative Measurement of Multiprotein Nanoparticle Interactions Using NMR Spectroscopy.

An effective intensity-based reference is a cornerstone for quantitative nuclear magnetic resonance (NMR) studies, as the molecular concentration is encoded in its signal. In theory, NMR is well suited for the measurement of competitive protein adsorption onto nanoparticle (NP) surfaces, but current referencing systems are not optimized for multidimensional experiments. Presented herein is a simple and novel referencing system using N tryptophan (Trp) as an external reference for H-N 2D NMR experiments.

Molecular docking and dynamics study of natural compound for potential inhibition of main protease of SARS-CoV-2.

Newly emerged SARS-CoV-2 made recent pandemic situations across the globe is accountable for countless unwanted death and insufferable panic associated with co-morbidities among mass people. The scarcity of appropriate medical treatment and no effective vaccine or medicine against SARS-CoV-2 has turned the situation worst. Therefore, in this study, we made a deep literature review to enlist plant-derived natural compounds and considered their binding mechanism with the main protease of SARS-CoV-2 through combinatorial bioinformatics approaches.

Decrease in acute coronary syndrome presentations during the COVID-19 pandemic in upstate New York.

Unlabelled: The COVID-19 virus is a devastating pandemic that has impacted the US healthcare system significantly. More than one study reported a significant decrease in acute coronary syndrome admissions during that pandemic which is still due to unknown reasons.

Methods: This is a retrospective non-controlled multi-centered study of 180 patients (117 males and 63 females) with acute coronary syndrome (STEMI and NSTEMI) admitted during March/April of 2019 and March/April 2020 in Upstate New York.

Recurrent residual U-Net for medical image segmentation.

Deep learning (DL)-based semantic segmentation methods have been providing state-of-the-art performance in the past few years. More specifically, these techniques have been successfully applied in medical image classification, segmentation, and detection tasks. One DL technique, U-Net, has become one of the most popular for these applications.

Breast Cancer Classification from Histopathological Images with Inception Recurrent Residual Convolutional Neural Network.

The Deep Convolutional Neural Network (DCNN) is one of the most powerful and successful deep learning approaches. DCNNs have already provided superior performance in different modalities of medical imaging including breast cancer classification, segmentation, and detection. Breast cancer is one of the most common and dangerous cancers impacting women worldwide.

Atrial septal defect can be easily missed in chromosome 18q deletion syndrome.

The frequency of 18q- is estimated to be approximately 1/40 000 live births and is more commonly associated with certain clinical features including short stature, intellectual disability and malformations of many major organ systems. Congenital cardiac abnormalities are present in 24-36% of cases and screening can prove difficult. A 28-year-old Caucasian female with a history of long arm chromosome 18q deletion was evaluated for persistent dyspnea and decreased activity level.

Handwritten Bangla Character Recognition Using the State-of-the-Art Deep Convolutional Neural Networks.

In spite of advances in object recognition technology, handwritten Bangla character recognition (HBCR) remains largely unsolved due to the presence of many ambiguous handwritten characters and excessively cursive Bangla handwritings. Even many advanced existing methods do not lead to satisfactory performance in practice that related to HBCR. In this paper, a set of the state-of-the-art deep convolutional neural networks (DCNNs) is discussed and their performance on the application of HBCR is systematically evaluated.

Purification, characterizations of a snake guard seeds lectin with antitumor activity against Ehrlich ascites carcinoma cells in vivo in mice.

A lectin was purified (designated as TCSL) from the Snake guard seeds with molecular mass of 56±2 kDa containing two subunits (34±1 and 22±1 kDa.). TCSL exhibited high agglutination activity at the temperature range 30 to 70°C and did not lose its activity between pH 3.