Quantum Effects Explain the Twist Angle in the Helical Structure of DNA.

Why are DNA bases stacked in a double helix structure? We combined three theoretical approaches to demonstrate how one core concept derived from quantum mechanics (Pauli repulsion) annihilates the contribution of dispersion to the π-π stacking. The helical architecture is governed by a combination of exchange and electrostatic forces, a result that is interpreted from both a computational and a biological perspective.

Suramin, a drug for the treatment of trypanosomiasis, reduces the prothrombotic and metastatic phenotypes of colorectal cancer cells by inhibiting hepsin.

Unlabelled: Recently, our group identified serine-protease hepsin from primary tumor as a biomarker of metastasis and thrombosis in patients with localized colorectal cancer. We described hepsin promotes invasion and thrombin generation of colorectal cancer cells in vitro and in vivo and identified venetoclax as a hepsin inhibitor that suppresses these effects. Now, we aspire to identify additional hepsin inhibitors, aiming to broaden the therapeutic choices for targeted intervention in colorectal cancer.

Venetoclax is a potent hepsin inhibitor that reduces the metastatic and prothrombotic phenotypes of hepsin-expressing colorectal cancer cells.

Hepsin is a type II transmembrane serine protease and its expression has been linked to greater tumorigenicity and worse prognosis in different tumors. Recently, our group demonstrated that high hepsin levels from primary tumor were associated with a higher risk of metastasis and thrombosis in localized colorectal cancer patients. This study aims to explore the molecular role of hepsin in colorectal cancer.

Improving Néel Domain Walls Dynamics and Skyrmion Stability Using He Ion Irradiation.

Ion irradiation with light ions is an appealing way to finely tune the magnetic properties of thin magnetic films and in particular the perpendicular magnetic anisotropy (PMA). In this work, the effect of He irradiation on the magnetization reversal and on the domain wall dynamics  of Pt/Co/AlOx trilayers is illustrated. Fluences up to 1.

Optic nerve sheath diameter correlates to intracranial pressure in spontaneous CSF leak patients.

Background: Spontaneous cerebrospinal fluid (sCSF) leaks develop from pressure erosion due to idiopathic intracranial hypertension, treatment of which is paramount to preventing recurrence. Direct measurements of intracranial pressure (ICP) for monitoring response to treatment via lumbar drain (LD) or ventriculostomy are invasive and have risks. The objectives of this study are to determine whether ultrasonographic measurements of optic nerve sheath diameter (ONSD) correlate with LD ICP in patients with sCSF leaks undergoing treatment, and whether ONSDs are larger in patients with sCSF leaks than controls.

ANTIAGE-DB: A Database and Server for the Prediction of Anti-Aging Compounds Targeting Elastase, Hyaluronidase, and Tyrosinase.

Natural products bear a multivariate biochemical profile with antioxidant, anti-inflammatory, antibacterial, and antitumoral properties. Along with their natural sources, they have been widely used both as anti-aging and anti-melanogenic agents due to their effective contribution in the elimination of reactive oxygen species (ROS) caused by oxidative stress. Their anti-aging activity is mainly related to their capacity of inhibiting enzymes like Human Neutrophil Elastase (HNE), Hyaluronidase (Hyal) and Tyrosinase (Tyr).

Catastrophic Perforation in Streptococcus Pneumoniae Aortitis: Complications of Infective Endocarditis in the Current Antimicrobial Era.

Infectious aortitis is an uncommon but life-threatening cause of aortitis. Given the lack of specific symptoms, establishing the diagnosis is often a challenge. When it is associated with an endovascular infection, such as infective endocarditis, blood cultures may be diagnostic although often limited by low positive predictive value.

Kinetics of Ion Migration in the Electric Field-Driven Manipulation of Magnetic Anisotropy of Pt/Co/Oxide Multilayers.

Magneto-ionics is a fast developing research field which opens the perspective of energy efficient magnetic devices, where the magnetization direction is controlled by an electric field which drives the migration of ionic species. In this work, the interfacial perpendicular magnetic anisotropy (PMA) of Pt/Co/oxide stacks covered by ZrO , acting as a ionic conductor, is tuned by a gate voltage at room temperature. A large variation of the PMA is obtained by modifying the oxidation of the cobalt layer through the migration of oxygen ions: the easy magnetization axis can be switched reversibly from in-plane, with under-oxidized Co, to in-plane, with over-oxidized Co, passing through an out-of-plane magnetization state.

Towards the Interpretability of Machine Learning Predictions for Medical Applications Targeting Personalised Therapies: A Cancer Case Survey.

Artificial Intelligence is providing astonishing results, with medicine being one of its favourite playgrounds. Machine Learning and, in particular, Deep Neural Networks are behind this revolution. Among the most challenging targets of interest in medicine are cancer diagnosis and therapies but, to start this revolution, software tools need to be adapted to cover the new requirements.

Current-Driven Domain Wall Dynamics in Ferrimagnetic Nickel-Doped MnN Films: Very Large Domain Wall Velocities and Reversal of Motion Direction across the Magnetic Compensation Point.

Spin-transfer torque (STT) and spin-orbit torque (SOT) are spintronic phenomena allowing magnetization manipulation using electrical currents. Beyond their fundamental interest, they allow developing new classes of magnetic memories and logic devices, in particular based on domain wall (DW) motion. In this work, we report the study of STT-driven DW motion in ferrimagnetic manganese nickel nitride (MnNiN) films, in which magnetization and angular momentum compensation can be obtained by the fine adjustment of the Ni content.

The FDA-Approved Antiviral Raltegravir Inhibits Fascin1-Dependent Invasion of Colorectal Tumor Cells In Vitro and In Vivo.

Background: Fascin1 is the key actin-bundling protein involved in cancer invasion and metastasis whose expression is associated with bad prognosis in tumor from different origins.

Methods: In the present study, virtual screening (VS) was performed for the search of Fascin1 inhibitors and RAL, an FDA-approved inhibitor of human immunodeficiency virus-1 (HIV-1) integrase, was identified as a potential Fascin1 inhibitor. Biophysical techniques including nuclear magnetic resonance (NMR) and differential scanning fluorimetry (DSF) were carried out in order to confirm RAL as a Fascin1 blocker.

Inhibition of immunosuppressive indoleamine 2,3-dioxygenase by targeting the heme and apo-form.

Inhibition of immunomodulating enzyme indoleamine 2,3-dioxygenase 1 (IDO1) is considered one of the potential approaches in the fight against cancer and other diseases. Comprehensive biophysical and cellular studies have shown that quinine derivatives effectively inhibit the activity of IDO1. Mechanistic studies revealed that the potent quinine derivatives compete with heme for binding to apo-IDO1 and perturb its reversible binding propensity to apo-IDO1 via the formation of a heme-inhibitor complex.

DIA-DB: A Database and Web Server for the Prediction of Diabetes Drugs.

The DIA-DB is a web server for the prediction of diabetes drugs that uses two different and complementary approaches: (a) comparison by shape similarity against a curated database of approved antidiabetic drugs and experimental small molecules and (b) inverse virtual screening of the input molecules chosen by the users against a set of therapeutic protein targets identified as key elements in diabetes. As a proof of concept DIA-DB was successfully applied in an integral workflow for the identification of the antidiabetic chemical profile in a complex crude plant extract. To this end, we conducted the extraction and LC-MS based chemical profile analysis of and subsequently utilized this data as input for our server.

Computational aided acetaminophen - phthalic acid molecularly imprinted polymer design for analytical determination of known and new developed recreational drugs.

In recent times, abuse drug consumption rates have been increasing. In addition, authorities have detected a trend in the development of new substances expressly created to avoid legislation. These novel psychoactive substances (NPS) are non-registered formulations, closely chemically related to outlawed ones to maintain the same psychotropic effects while circumventing legal restrictions.

Current Status of Carbohydrates Information in the Protein Data Bank.

Carbohydrates are well known for their physicochemical, biological, functional, and therapeutic characteristics. Unfortunately, their chemical nature imposes severe challenges for the structural elucidation of these phenomena, impairing not only the depth of our understanding of carbohydrates but also the development of new biotechnological and therapeutic applications based on these molecules. In the recent past, the amount of structural information, obtained mainly from X-ray crystallography, has increased progressively, as well as its quality.

Evaluation of the Anti-Diabetic Activity of Some Common Herbs and Spices: Providing New Insights with Inverse Virtual Screening.

Culinary herbs and spices are widely used as a traditional medicine in the treatment of diabetes and its complications, and there are several scientific studies in the literature supporting the use of these medicinal plants. However, there is often a lack of knowledge on the bioactive compounds of these herbs and spices and their mechanisms of action. The aim of this study was to use inverse virtual screening to provide insights into the bioactive compounds of common herbs and spices, and their potential molecular mechanisms of action in the treatment of diabetes.

Large Current Driven Domain Wall Mobility and Gate Tuning of Coercivity in Ferrimagnetic MnN Thin Films.

Spintronics, which is the basis of a low-power, beyond-CMOS technology for computational and memory devices, remains up to now entirely based on critical materials such as Co, heavy metals and rare-earths. Here, we show that MnN, a rare-earth free ferrimagnet made of abundant elements, is an exciting candidate for the development of sustainable spintronics devices. MnN thin films grown epitaxially on SrTiO substrates possess remarkable properties, such as a perpendicular magnetization, a very high extraordinary Hall angle (2%) and smooth domain walls at the millimeter scale.

Pericardial Effusion in Systemic Sarcoidosis: A Rare Manifestation of Cardiac Sarcoid.

We present a 65-year-old African American woman who was found to have pericardial effusion secondary to cardiac sarcoid. Pericardial effusion is a rare manifestation of cardiac sarcoid. All cases of sustemic sarcoid should be evaluated for cardiac involvement which can be difficult to detect.

Exploring African Medicinal Plants for Potential Anti-Diabetic Compounds with the DIA-DB Inverse Virtual Screening Web Server.

Medicinal plants containing complex mixtures of several compounds with various potential beneficial biological effects are attractive treatment interventions for a complex multi-faceted disease like diabetes. In this study, compounds identified from African medicinal plants were evaluated for their potential anti-diabetic activity. A total of 867 compounds identified from over 300 medicinal plants were screened with the DIA-DB web server (http://bio-hpc.

Bone marrow involvement in sarcoidosis: an elusive extrapulmonary manifestation.

Sarcoidosis is a granulomatous disease with various extrapulmonary manifestations. We describe a 51-year-old African American woman with a history of cutaneous sarcoidosis admitted with bicytopenia. Suspicion for systemic sarcoidosis was established after contrast-enhanced computerized tomography of the chest, abdomen and pelvis showed a pulmonary nodule, diffuse lymphadenopathy and hepatosplenomegaly.

Profiling Auspicious Butyrylcholinesterase Inhibitory Activity of Two Herbal Molecules: Hyperforin and Hyuganin C.

Cholinergic therapy based on cholinesterase (ChE) inhibitory drugs is the mainstay for the treatment of Alzheimer's disease. Therefore, an extensive research has been continuing for the discovery of drug candidates as inhibitors of acetyl- and butyrylcholinesterase. In this study, two natural molecules, e.