Origin of discrete resistive switching in chemically heterogeneous vanadium oxide crystals.

Phase changes in oxide materials such as VO offer a foundational platform for designing novel solid-state devices. Tuning the V : O stoichiometry offers a vast electronic phase space with non-trivial collective properties. Here, we report the observation of discrete threshold switching voltages () with constant Δ between cycles in vanadium oxide crystals.

Cardiovascular diseases prediction by machine learning incorporation with deep learning.

It is yet unknown what causes cardiovascular disease (CVD), but we do know that it is associated with a high risk of death, as well as severe morbidity and disability. There is an urgent need for AI-based technologies that are able to promptly and reliably predict the future outcomes of individuals who have cardiovascular disease. The Internet of Things (IoT) is serving as a driving force behind the development of CVD prediction.

Carbon-based nanomaterial intervention and efficient removal of various contaminants from effluents - A review.

Water treatment is a worldwide issue. This review aims to present current problems and future challenges in water treatments with the existing methodologies. Carbon nanotube production, characterization, and prospective uses have been the subject of considerable and rigorous research around the world.

Efficiency of various biofilm carriers and microbial interactions with substrate in moving bed-biofilm reactor for environmental wastewater treatment.

In a moving bed-biofilm reactor (MBBR), the fluidization efficiency, immobilization of microbial cells, and treatment efficiency are directly influenced by the shape and pores of biofilm carriers. Moreover, the efficacy of bioremediation mainly depends on their interaction interface with microbes and substrate. This review aims to comprehend the role of different carrier properties such as material shapes, pores, and surface area on bioremediation productivity.

Semenogelin, a coagulum macromolecule monitoring factor involved in the first step of fertilization: A prospective review.

Human male infertility affects approximately 1/10 couples worldwide, and its prevalence is found more in developed countries. Along with sperm cells, the secretions of the prostate, seminal vesicle and epididymis plays a major role in proper fertilization. Many studies have proven the functions of seminal vesicle secretions, especially semenogelin protein, as an optimiser for fertilization.

Identification and Structure Prediction of Human Septin-4 as a Biomarker for Diagnosis of Asthenozoospermic Infertile Patients-Critical Finding Toward Personalized Medicine.

Semen parameters are been found as a key factor to evaluate the count and morphology in the given semen sample. The deep knowledge of male infertility will unravel with semen parameters correlated with molecular and biochemical parameters. The current research study is to identify the motility associated protein and its structure through the approach.

Ecotoxicological assessment and dermal layer interactions of nanoparticle and its routes of penetrations.

Our review focused on nanomaterials-based toxicity evaluation and its exposure to the human and aquatic animals when it was leached and contaminated in the environment. Ecotoxicological assessment and its mechanism mainly affect the skin covering layers and its preventive barriers that protect the foreign particles' skin. Nanoscale materials are essential in the medical field, especially in biomedical and commercial applications such as nanomedicine and drug delivery, mainly in therapeutic treatments.

Seminal exosomes - An important biological marker for various disorders and syndrome in human reproduction.

Background: Exosomes are nano-sized membrane vesicles, secreted by different types of cells into the body's biological fluids. They are found in abundance in semen as compared to other fluids. Exosomes contain a cargo of lipid molecules, proteins, phospholipids, cholesterol, mRNAs, and miRNAs.

Discovery of potent Covid-19 main protease inhibitors using integrated drug-repurposing strategy.

The emergence and rapid spreading of novel SARS-CoV-2 across the globe represent an imminent threat to public health. Novel antiviral therapies are urgently needed to overcome this pandemic. Given the significant role of the main protease of Covid-19 for virus replication, we performed a drug-repurposing study using the recently deposited main protease structure, 6LU7.

Multi-Dimensional Screening Strategy for Drug Repurposing with Statistical Framework-A New Road to Influenza Drug discovery.

Influenza virus is known for its intermittent outbreaks affecting billions of people worldwide. Several neuraminidase inhibitors have been used in practice to overcome this situation. However, advent of new resistant mutants has limited its clinical utilization.

Exploring the Lead Compounds for Zika Virus NS2B-NS3 Protein: an e-Pharmacophore-Based Approach.

The rapid spread of the Zika virus and its association with the abnormal brain development constitute a global health emergency. With a continuing spread of the mosquito vector, the exposure is expected to accelerate in the coming years. Despite number of efforts, there is still no proper vaccine or medicine to combat this virus.

Hyphenated 3D-QSAR statistical model-drug repurposing analysis for the identification of potent neuraminidase inhibitor.

The Influenza A virus is one of the principle causes of respiratory illness in human. The surface glycoprotein of the influenza virus, neuraminidase (NA), has a vital role in the release of new viral particle and spreads infection in the respiratory tract. It has been long recognized as a valid drug target for influenza A virus infection.

Discovery of Potent Neuraminidase Inhibitors Using a Combination of Pharmacophore-Based Virtual Screening and Molecular Simulation Approach.

Neuraminidase (NA), a surface protein, facilitates the release of nascent virus and thus spreads infection. It has been renowned as a potential drug target for influenza A virus infection. The drugs such as oseltamivir, zanamivir, peramivir, and laninamivir are approved for the treatment of influenza infection.

Assessment of Hematological Parameters in Pulmonary Tuberculosis Patients.

The aim of the study was the assessment of hematological parameters in pulmonary tuberculosis patients. Forty patients diagnosed with tuberculosis were recruited from the Institute of Thoracic Medicine on the basis of history, clinical examination, chest radiography, sputum examination and related laboratory parameters and were compared with age and sex matched healthy volunteers (n = 40). Hematological parameters and CRP in tuberculosis patients were determined.

Intercalation of HF, H2O, and NH3 Clusters within the Bilayers of Graphene and Graphene Oxide: Predictions from Coronene-Based Model Systems.

Understanding molecular interactions with monolayers and bilayers of graphene and its derivatized forms is very important because of their fundamental role in gas sensing and separation, gas storage, catalysis, etc. Herein, motivated by the recent realization of graphene-based sensors for the detection of single gas molecules, we use density functional theory to study the noncovalent interactions of molecules and molecular clusters with graphene, graphene oxide, and graphane, which are represented by coronene-based molecular model systems, C24H12 (coronene), C24OH12 (coroepoxide), and C24H36 (perhydrocoronene), respectively. The objective is to understand the structural and energetic changes that occur as a result of adsorption on monolayers and intercalation within bilayers.

Serum PCT and its Relation to Body Weight Gain in Pulmonary Tuberculosis.

The present study was aimed at assessing alterations in serum PCT in terms of its relation to body weight gain in pulmonary tuberculosis (PTB) patients undergoing treatment. Among patients (25-75 years) diagnosed with pulmonary tuberculosis, those that were new smear positive, showed sputum conversion at the end of 2 months and were declared clinically cured at the end of 6 months, were included in the study (n = 40). Serum procalcitonin was determined by BRAHMS PCT-Q kit.

Assessment of serum calcium and phosphorus in pulmonary tuberculosis patients before, during and after chemotherapy.

Our study was aimed to assess the levels of serum calcium and phosphorus in pulmonary tuberculosis patients. Blood samples were collected from 40 patients with pulmonary tuberculosis before treatment (PTB-0), at the end of 2 months of intensive phase of treatment (PTB-2) and after 6 months of treatment (PTB-6). Age and weight matched normal healthy volunteers (n = 37) served as normal controls.

Molecular dynamics simulations and principal component analysis on human laforin mutation W32G and W32G/K87A.

Mutations in human laforin lead to an autosomal neurodegenerative disorder Lafora disease. In N-terminal carbohydrate binding domain of laforin, two mutations W32G and K87A are reported as highly disease causing laforin mutants. Experimental studies reported that mutations are responsible for the abolishment of glycogen binding which is a critical function of laforin.

Insights from the docking and molecular dynamics simulation of the Phosphopantetheinyl transferase (PptT) structural model from Mycobacterium tuberculosis.

A great challenge is posed to the treatment of tuberculosis due to the evolution of multidrug-resistant (MDR) and extensively drugresistant (XDR) strains of Mycobacterium tuberculosis in recent times. The complex cell envelope of the bacterium contains unusual structures of lipids which protects the bacterium from host enzymes and escape immune response. To overcome the drug resistance, targeting "drug targets" which have a critical role in growth and virulence factor is a novel approach for better tuberculosis treatment.

Exploring the structural insights on human laforin mutation K87A in Lafora disease--a molecular dynamics study.

Lafora disease (LD) is an autosomal recessive, progressive form of myoclonus epilepsy which affects worldwide. LD occurs mainly in countries like southern Europe, northern Africa, South India, and in the Middle East. LD occurs with its onset mainly in teenagers and leads to decline and death within 2 to 10 years.

Host-guest interactions in the confined geometries formed from molecular aggregates of push-pull molecules.

We have considered push-pull molecules, aminonitroacetylene and aminonitrodiacetylene (O2N-(C≡C)n-NH2; n = 1 and 2) as the basic units to design a series of molecular aggregates containing favorable hydrogen bonding interactions. Linear, closed, and stacked geometries of dimers, trimers, tetramers, and pentamers formed from these molecules are found to have very good stabilization energies due to the strong hydrogen bonding abilities of the terminal -NO2 and -NH2 groups. The closed hydrogen-bonded assemblies can act as supramolecular hosts for accommodating some molecules and ions as guests.

Structural insights on Mycobacterium tuberculosis thiazole synthase--a molecular dynamics/docking approach.

Tuberculosis (TB), an epidemic disease, affects the world with death rate of two million people every year. The bacterium Mycobacterium tuberculosis was found to be a more potent and disease-prolonged bacterium among the world due to multi-drug resistance. Emergence of new drug targets is needed to overcome the bacterial resistance that leads to control epidemic tuberculosis.