A Phenomenological Perturbation-like Approach for Prediction of Molecular Properties in Large Libraries of Polysubstituted Derivatives: Application to Molecular Solar Thermal Systems.

The prediction of a specific chemical property across a vast library of derivatives represents a formidable challenge. Conventional computational methodologies typically rely on brute-force calculations involving the computation of the property of interest for the entire library or a significant subset. In this study, we present a novel phenomenological approach to address this challenge, employing a perturbation theory-like framework to describe substituent effects.

The Value of Bone Marrow Assessment by FDG PET/CT, Biopsy and Aspirate in the Upfront Evaluation of Mantle Cell Lymphoma: A Nationwide Cohort Study.

Background: Assessment of bone marrow infiltration (BMI) is part of the initial staging of mantle cell lymphoma (MCL), although BMI evaluated by biopsy (BMB) is not considered significant in the MIPI scales, and standardized recommendations remain lacking.

Objectives: To evaluate the accuracy and prognostic impact of BMI assessed by PET/CT and BMB in a large series of MCL patients.

Methods: We deconstructed the IPI-NCCN, MIPI, and MIPI-c indices and considered BMI as positive if indicated by a BMB, PET/CT scan, or a combination of both.

Clinical impact of [18F]FDG-PET/CT in ARI0002h treatment, a CAR-T against BCMA for relapsed/refractory multiple myeloma.

Multiple myeloma (MM) remains incurable, with poor outcomes in heavily pre-treated patients with plasmacytomas. Chimeric antigen receptor (CAR) T-cell therapy has emerged as a promising treatment option; however, outcomes after such therapy in patients with soft-tissue plasmacytomas and other bone lesions remain poorly understood. Data regarding these parameters is scarce within the specific context of CAR T-cell treatment.

Simultaneous Use of Iron/Anticoccidial Treatment and Vaccination against Oedema Disease: Impact on the Development of Serum-Neutralising Antibodies, Hematinic and Anticoccidial Activities in Piglets.

Oedema disease (OD) in weaned piglets is caused by shigatoxigenic (STEC), which produces the Stx2e toxin. The disease is controlled by early vaccination (for example, with Ecoporc Shiga). Iron-deficiency anaemia (IDA) and cystoisosporosis are the most common clinical conditions in piglets.

Combined Injection for Control of Iron-Deficiency Anemia and Coccidiosis in Piglets Decreases Stress at Management Time.

The aim of the present study was to assess the short-term behavioral and physiological responses of piglets to different treatment protocols for the control of iron-deficiency anemia (IDA) and cystoisosporosis. Piglets were treated with either (1) an injection of iron combined with an oral application of toltrazuril (TLZ) by drenching or (2) a combination injection of TZL + gleptoferron; the behavior of the piglets was then evaluated. For this study, 288 piglets were divided into three experimental groups: 96 piglets were kept untreated (control group); 96 piglets received an oral administration of a generic TZL-based anticoccidial agent (20 mg/kg BW) along with intramuscular administration of iron dextran (200 mg/mL; 1 mL/piglet) at the same handling (oral + parenteral group, O + P); and 96 piglets received an intramuscular application of the combination product (parenteral group, P).

Modulating Efficiency and Color of Thermally Activated Delayed Fluorescence by Rationalizing the Substitution Effect.

Thermally activated delayed fluorescence (TADF) constitutes the process by which third-generation organic light-emitting diodes (OLEDs) are being designed and produced. Despite several years of trial-and-error attempts, mainly driven by chemical intuition about how to improve a certain aspect of the process, few studies focused on the in-depth description of its two key properties: efficiency of the T → S intersystem crossing and further S → S emission. Here, by means of a newly developed theoretical formalism, we propose a systematic rationalization of the substituent effect in a paradigmatic class of OLED compounds, based on phenothiazine-dibenzothiophene-,-dioxide, known as PTZ-DBTO2.

Real life data: follow-up assessment on Spanish Gaucher disease patients treated with eliglustat. TRAZELGA project.

Background: The availability of multiple treatments for type 1 Gaucher disease increases the need for real-life studies to evaluate treatment efficacy and safety and provide clinicians with more information to choose the best personalized therapy for their patients.

Aims: To determine whether treatment with eliglustat produces, in adult GD1 patients, ans optimal response in daily clinical practice.

Methods: We designed a real-life study with 2 years of follow-up (TRAZELGA [GEE-ELI-2017-01]) to uniformly evaluate the response and adverse events to eliglustat treatment.

An Algorithm Predicting the Optimal Mechanical Response of Electronic Energy Difference.

The use of mechanical forces at the molecular level has been shown to be an interesting tool for modulating different chemical and physical molecular properties. The so-called covalent mechanochemistry deals with the application of precise mechanical forces that induce specific changes in the structure, stability, reactivity, and other physical properties. The use of this kind of force to modulate photophysical properties and photochemical reactivity has also been studied.

Accuracy and prognostic impact of FDG PET/CT and biopsy in bone marrow assessment of follicular lymphoma at diagnosis: A Nation-Wide cohort study.

Backgound: In the workup of follicular lymphoma (FL), bone marrow biopsy (BMB) assessment is a key component of FLIPI and FLIPI2, the most widely used outcome scores. During the previous decade, several studies explored the role of FDG-PET/CT for detecting nodal and extranodal disease, with only one large study comparing both techniques.

Methods: The aim of our study was to evaluate the diagnostic accuracy and the prognostic impact of both procedures in a retrospective cohort of 299 FL patients with both tests performed at diagnosis.

Mechanical Activation of Forbidden Photoreactivity in Oxa-di-π-methane Rearrangement.

In this work, we demonstrate that the forbidden oxirane-type photoproduct (the cyclopropyl ketone photoproduct is the allowed one) of the oxa-di-π-methane photorearrangement can be obtained by mechanochemical control of the photoreactions. This control is achieved by the application of simple force pairs rationally chosen. By analyzing in detail the effect of the applied forces on this photoreaction, it comes to light that the mechanical action affects the diverse properties of the oxa-di-π-methane rearrangement, modifying all the steps of the reaction: (i) the initial ground-state conformers' distribution becomes affected; (ii) the new conformational population makes the triplet excitation process to be changed, responding to the magnitude of the applied force; (iii) the stability of the different intermediates along the triplet pathway also becomes affected, changing the dynamical behavior of the system and the reaction kinetics; and (iv) the intersystem crossing also becomes strongly affected, making the forbidden oxirane-type photoproduct to decay more efficiently to the ground state.

Thermal and Mechanochemical Tuning of the Porphyrin Singlet-Triplet Gap for Selective Energy Transfer Processes: A Molecular Dynamics Approach.

Molecular dynamics simulations provide fundamental knowledge on the reaction mechanism of a given simulated molecular process. Nevertheless, other methodologies based on the "static" exploration of potential energy surfaces are usually employed to firmly provide the reaction coordinate directly related to the reaction mechanism, as is the case in for thermally activated reactions. Photoinduced processes in molecular systems can also be studied with these two strategies, as is the case in the triplet energy transfer process.

The concept of substituent-induced force in the rationale of substituent effect.

Controlling the thermochemistry and kinetics of chemical reactions is a central problem in chemistry. Among factors permitting this control, the substituent effect constitutes a remarkable example. Here, we develop a model accounting for the effect of a substituent on the potential energy surface of the substrate (i.

Gaucher Disease: Identification and Novel Variants in Mexican and Spanish Patients.

Background: Gaucher disease (GD) is the most prevalent lysosomal storage disorder, affecting all ethnic groups, although its prevalence is higher in Ashkenazi Jewish populations. Three clinical forms of GD have been described: Type 1 non-neuronopathic, type 2 acute neuronopathic, and type 3 subacute neuronopathic. An autosomal recessive disorder is caused by variants in the human glucocerebrosidase gene (GBA; MIM*606463) located on chromosome 1q21, resulting from deficit or lack of activity of the β-glucocerebrosidase enzyme, leading to the accumulation of glucocerebroside substrate in the cells of the macrophage-monocyte system.

Real-world effectiveness and tolerability of Zelesse cream® for treating vulvovaginitis in adult women: an observational, prospective study.

Objective: To assess the efficacy, acceptability, and tolerability of a vaginal cream based on plant extracts for treating signs and symptoms of vulvovaginitis (VV) (Zelesse cream®), either as monotherapy (non-infectious VV) or adjuvant to antimicrobial therapy (infectious VV).

Methods: This prospective, observational, multicenter study included women who attended outpatient offices for VV. The severity of signs (vaginal discharge, erythema, and edema) and symptoms (pruritus, burning, and dysuria) was assessed before and after 15±5 days of daily treatment with Zelesse cream on a 4-point scale (18-point global score).

Assessing tumor response to neoadjuvant chemoradiation in rectal cancer with rectoscopy and 18F-FDG PET/CT: results from a prospective series.

Introduction: rectoscopy and 18F-FDG PET/CT as a diagnostic algorithm for the assessment of tumor response in rectal cancer after neoadjuvant chemoradiation therapy (CRT) is very useful.

Material And Methods: this was a prospective longitudinal study in patients with locally advanced rectal cancer treated with neoadjuvant CRT. Patients were assessed after CRT completion with a digital rectal examination, proctoscopy and 18F-FDG PET/CT.

Identification of risk features for complication in Gaucher's disease patients: a machine learning analysis of the Spanish registry of Gaucher disease.

Background: Since enzyme replacement therapy for Gaucher disease (MIM#230800) has become available, both awareness of and the natural history of the disease have changed. However, there remain unmet needs such as the identification of patients at risk of developing bone crisis during therapy and late complications such as cancer or parkinsonism. The Spanish Gaucher Disease Registry has worked since 1993 to compile demographic, clinical, genetic, analytical, imaging and follow-up data from more than 400 patients.

Direct and indirect effects of the SARS-CoV-2 pandemic on Gaucher Disease patients in Spain: Time to reconsider home-based therapies?

Objective: An analysis of the SARS-CoV-2 pandemic impact in the Spanish Gaucher Disease (GD) community is presented here.

Patients & Methods: The Spanish GD foundation (FEETEF) surveyed 113 GD patients from March 30 to April 27; all patients provided a verbal consent.

Results: 110 surveys were analyzed.

How mechanical forces can modulate the metal affinity and selectivity of metal binding sites in proteins.

Mechanical forces play a key role in essential biological processes including cell growth, division, deformation, adhesion, migration and intra-cell interactions. The effect of mechanical forces in modulating the structure and properties of metal-occupied protein binding sites has not been fully understood. Here, by employing a combination of density functional theory (DFT) calculations and polarizable continuum model (PCM) computations applied on model metal-loaded EF-hand binding sites, we shed light on the intimate mechanism of the Mg/Ca competition impacted by the application of mechanical stimuli.

OpenMolcas: From Source Code to Insight.

In this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform.

Acceptability, tolerability, and effects on symptoms and signs of vulvovaginitis of a non-soap, herbal-based intimate hygiene solution (Zelesse®).

Objective: To evaluate the acceptability, tolerability, and effects on vulvovaginitis symptoms and signs of a non-soap, herbal-based intimate solution (Zelesse®).

Methods: We conducted a prospective, observational, multicenter study including adult women with symptoms and signs of vulvovaginitis with various etiologies, including candidiasis, trichomoniasis, bacterial vaginosis, and atrophic and irritative vaginitis. The presence and intensity of signs (edema, erythema, vaginal discharge) and symptoms (pruritus) of vulvovaginitis were evaluated before and after 5-15 days of daily use of Zelesse® alone or as a coadjuvant in antimicrobial therapy.

A Rare Case of Giant Intraperitoneal Lipoma Found Incidentally on F-FDG PET/CT in a Patient with Nodular Fasciitis.

We report a case of concurrent nodular fasciitis and incidental giant intraperitoneal lipoma diagnosed on whole-body F-FDG PET/CT, an imaging modality that has the advantage of being able to detect unsuspected lesions.

Photoreactivity Control Mediated by Molecular Force Probes in Stilbene.

We report theoretical and experimental evidence showing that photochemical reactivity of a chromophore can be modified by applying mechanical forces via molecular force probes. This mechanical action permits us to modulate main photochemical properties, such as fluorescence yield, excited-state lifetime, or photoisomerization quantum yield. The effect of molecular force probes can be rationalized in terms of simple mechanochemical models, establishing a qualitative framework for understanding the mechanical control of photoreactivity in stilbenes.

C-H Functionalization of BN-Aromatics Promoted by Addition of Organolithium Compounds to the Boron Atom.

Addition of an organolithium compound to a BN-phenanthrene with embedded B and N atoms is proposed to result in coordination of RLi to the boron atom. This coordination, supported by NMR spectroscopy and DFT calculations, increases the nucleophilicity of the system in the β position to the N atom and is therefore a useful tool for promoting regioselective C-H functionalization of BN aromatics.

Bone marrow biopsy superiority over PET/CT in predicting progression-free survival in a homogeneously-treated cohort of diffuse large B-cell lymphoma.

Several studies have reported uneven results when evaluating the prognostic value of bone marrow biopsy (BMB) and PET/CT as part of the staging of diffuse large B-cell lymphoma (DLBCL). The heterogeneity of the inclusion criteria and not taking into account selection and collinearity biases in the analysis models might explain part of these discrepancies. To address this issue we have carried a retrospective multicenter study including 268 DLBCL patients with a BMB and a PET/CT available at diagnosis where we estimated both the prognosis impact and the diagnostic accuracy of each technique.

Surgical castration with pain relief affects the health and productive performance of pigs in the suckling period.

Background: Surgical castration is still practiced in many EU countries to avoid undesirable aggressive behavior and boar taint in male pigs. However, evidence shows that castration is painful and has a detrimental influence on pig health. This study investigated the clinical and productive effects of surgical castration in the suckling period.