The workshops on computational applications in secondary metabolite discovery (CAiSMD).

We report the outcomes of the second session of the free online open-access workshop "Computational Applications in Secondary Metabolite Discovery (CAiSMD) 2022" that took place from 09 to 11 March 2022. The first session was held from 08 to 10 March 2021 and drew the attention of many early career scientists from academia and industry. The 23 invited speakers of this year's workshop also came from academia and industry and 222 registered participants from five continents (Africa, Asia, Europe, South, and North America) took part in the workshop.

In vitro, in vivo and in silico antiplasmodial profiling of the aqueous extract of Hibiscus asper HOOK F. Leaf (Malvaceae).

Ethnopharmacological Relevance: Plasmodium resistance to antimalarial drugs raises the urgent need to seek for alternative treatments. Aqueous extract of Hibiscus asper leaves is currently used in malaria management but remains less documented.

Aim Of The Study: The study aims to evaluate antimalarial effects of the aqueous extract of Hibiscus asper.

Nosocomial Coronavirus Disease 2019 during 2020-2021: Role of Architecture and Ventilation.

Nosocomial coronavirus disease 2019 (COVID-19) is a major airborne health threat for inpatients. Architecture and ventilation are key elements to prevent nosocomial COVID-19 (NC), but real-life data are challenging to collect. We aimed to retrospectively assess the impact of the type of ventilation and the ratio of single/double rooms on the risk of NC (acquisition of COVID-19 at least 48 h after admission).

Clinical features and outcomes in adults with COVID-19 during the pre-Omicron and Omicron waves.

Objectives: We conducted a single-center retrospective study to compare patient characteristics and death rates during the Omicron (O, December 01, 2021, to September 30, 2022) and pre-Omicron (PO, March 01, 1920, to October 31, 2021) periods.

Patients And Methods: We retrospectively analyzed the data of 2932 patients (1242 (O) and 1690 (PO)) hospitalized (>24 h) with laboratory-confirmed COVID.

Results: Compared to the PO period, O period patients were less frequently men, had a lower body mass index and fewer comorbidities except for immunosuppression and pregnancy.

Exploring the Mechanism of the Intramolecular Diels-Alder Reaction of (2,4,6)-2(allyloxy)cycloocta-2,4,6-trien-1-one Using Bonding Evolution Theory.

In the present work, the bond breaking/forming events along the intramolecular Diels-Alder (IMDA) reaction of (2,4,6)-2(allyloxy)cycloocta-2,4,6-trien-1-one have been revealed within bonding evolution theory (BET) at the density functional theory level, using the M05-2X functional with the cc-pVTZ basis set. Prior to achieving this task, the energy profiles and stationary points at the potential energy surface (PES) have been characterized. The analysis of the results finds that this rearrangement can proceed along three alternative reaction pathways (a-c).

Characteristic and outcome changes in inpatients with COVID-19 during the four pre - Omicron waves.

Background: Four waves of Coronavirus disease 2019 (COVID-19) occurred in France between March 2020 and September 2021. COVID-19 inpatient characteristics change because of the influence of numerous parameters, especially immunization and circulating severe acute respiratory syndrome coronavirus 2 (SARS‑CoV‑2) variants.

Methods: This retrospective single-center study analyzed patients with laboratory-proven COVID-19 admitted from 1/3/2020 to 30/6/2020 (wave one), 1/7/2020 to 31/12/2020 (wave two), 1/1/2021 to 30/6/2021 (wave three), and 1/7/2021 to 30/11/2021 (wave four).

Evolution of baseline characteristics and severe outcomes in COVID-19 inpatients during the first and second waves in Northeastern France.

Objectives: Two COVID-19 epidemic waves occurred in France in 2020. This single-center retrospective study compared patients' characteristics and outcomes.

Patients And Methods: We included all patients with confirmed COVID-19 admitted to Colmar Hospital in March (n=600) and October/November (n=205) 2020.

Predictors of mortality, ICU hospitalization, and extrapulmonary complications in COVID-19 patients.

Objective: A major coronavirus disease 2019 (COVID-19) outbreak occurred in Northeastern France in spring 2020. This single-center retrospective observational cohort study aimed to compare patients with severe COVID-19 and those with non-severe COVID-19 (survivors vs. non-survivors, ICU patients vs.

Long-term effect of natalizumab in patients with RRMS: TYSTEN cohort.

Background: Data are needed on long-term effect of natalizumab (NTZ) in relapsing-remitting multiple sclerosis (RRMS).

Objectives: To evaluate the time of onset of secondary progressive phase in patients with an RRMS treated with NTZ and to investigate predictive factors.

Methods: TYSTEN is an observational study.

Ozone, NO and PM are associated with the occurrence of multiple sclerosis relapses. Evidence from seasonal multi-pollutant analyses.

Background: Triggers of multiple sclerosis (MS) relapses are essentially unknown. PM exposure has recently been associated with an increased risk of relapses.

Objectives: We further explore the short-term associations between PM, NO, benzene (CH), O, and CO exposures, and the odds of MS relapses' occurrence.

Air pollution by particulate matter PM may trigger multiple sclerosis relapses.

Background: Seasonal variation of relapses in multiple sclerosis (MS) suggests that season-dependent factors, such as ambient air pollution, may trigger them. However, only few studies have considered possible role of air pollutants as relapse's risk factor.

Objective: We investigated the effect of particulate matter of aerodynamic diameter smaller than 10µm (PM) on MS relapses.

[Difficulties experienced at work by patients with multiple sclerosis].

Aim: Multiple sclerosis (MS) is a disease of the central nervous system that affects young adults at a time when they launch into the workforce. The disease often has a great impact on working life. The objective of this survey was to identify the problems faced by people with multiple sclerosis in the context of their work.

JC-virus seroconversion in multiple sclerosis patients receiving natalizumab.

Aim: The objectives of this study were to evaluate the rate of JC virus (JCV) seroconversion/seroreversion in a French cohort of multiple sclerosis (MS) patients receiving natalizumab (NTZ), describe the characteristics of this population, identify risk factors for JCV seropositivity and analyse the additional value of quantitative JCV serology results in this context.

Methods: MS patients from two French MS centres, whose JCV serological status in 2011 while receiving NTZ was known (n=357; first-generation enzyme-linked immunosorbent assay (ELISA) test (Gen1)), were proposed for inclusion in this study. We evaluated the rate of JCV seroconversion over a period of one year with a second-generation ELISA test (Gen2; n=303) and analysed the quantitative results.

A prospective observational post-marketing study of natalizumab-treated multiple sclerosis patients: clinical, radiological and biological features and adverse events. The BIONAT cohort.

Background And Purpose: BIONAT is a French multicentric phase IV study of natalizumab (NTZ)-treated relapsing-remitting multiple sclerosis (MS) patients. The purpose of this study was to collect clinical, radiological and biological data on 1204 patients starting NTZ, and to evaluate the clinical/radiological response to NTZ after 2 years of treatment.

Methods: Patients starting NTZ at 18 French MS centres since June 2007 were included.

Mycophenolate mofetil in multiple sclerosis: a multicentre retrospective study on 344 patients.

Objectives: Mycophenolate mofetil (MMF) is an immunosuppressive agent, sometimes used as a disease-modifying therapy for multiple sclerosis (MS). Several studies have reported the relative safety of this treatment but, to date, its efficacy has rarely been described. We performed a retrospective study to assess the safety and efficacy of MMF in patients with MS.

Anti-JCV antibody prevalence in a French cohort of MS patients under natalizumab therapy.

To measure the prevalence of JCV-specific antibodies in a French cohort of MS patients treated with natalizumab and to identify risk factor(s) of JCV seropositivity. Progressive multifocal leukoencephalopathy (PML) risk may be stratified by anti-JCV antibody status, duration of natalizumab therapy (≥24 months) and prior exposure to immunosuppressive (IS) drugs. No data are available in France on the prevalence of anti-JCV antibodies and distribution of PML risk factors in patients treated with natalizumab.

Long-term follow-up of acute partial transverse myelitis.

Background: Acute partial transverse myelitis (APTM) may be the first clinical symptom of multiple sclerosis (MS) or may remain a monophasic event.

Objectives: To evaluate the risk of conversion to MS and long-term disability, and to determine prognosis factors for disability.

Design: We identified patients with no previous history of neurological disease who experienced APTM between January 1998 and December 2005 and were followed up at 3 university hospitals in France.

[Multiple sclerosis without treatment: characteristic features of 70 untreated patients in a cohort of 1187 patients].

Introduction: First treatment protocols for multiple sclerosis (MS) have been established in France for over 15 years. Presently, a large majority of patients are treated, or has been treated in the past years, with one or more disease modifying drugs. However, despite a long-term follow-up, a certain patients remain untreated.

Effect of natalizumab on clinical and radiological disease activity in a French cohort of patients with relapsing-remitting multiple sclerosis.

"Disease activity free" in relapsing-remitting multiple sclerosis (RRMS) is a new concept introduced by the results of the AFFIRM study. Our objective was to analyze the clinical and radiological efficacy of natalizumab treatment in actual clinical practice and compare it with the post hoc analysis of the AFFIRM study. All patients with RRMS who began treatment with natalizumab at our two French MS centres between April 2007 and May 2008 were included and followed-up for at least 2 years.

Demographic and clinic characteristics of French patients treated with natalizumab in clinical practice.

Natalizumab is the first selective adhesion molecule inhibitor indicated for treatment of active relapsing-remitting multiple sclerosis (RRMS). Natalizumab has been available in France since April 2007. The aims of this study are to analyze demographic, clinical, and tolerance data from French patients with RRMS treated with natalizumab in actual clinical practice and to draw comparisons with patients in the pivotal AFFIRM study.

Vitamin D-binding protein gene polymorphism association with IA-2 autoantibodies in type 1 diabetes.

Background: Vitamin D-binding protein (DBP) is the main systemic transporter of 1.25(OH)2D3 and is essential for its cellular endocytosis. There are two known polymorphisms in exon 11 of the DBP gene resulting in amino acid variants: GAT-->GAG substitution replaces aspartic acid by glutamic acid in codon 416; and ACG-->AAG substitution in codon 420 leads to an exchange of threonine for lysine.

Markers for risk of type 1 diabetes in relatives of Alsacian patients with type 1 diabetes.

Background: The cytotoxic T lymphocyte-associated antigen 4 gene (CTLA-4) encode the T cell receptor involved in the control of T cell proliferation and mediates T cell apoptosis. The receptor protein is a specific T lymphocyte surface antigen that is detected on cells only after antigen presentation. Thus, CTLA-4 is directly involved in both immune and autoimmune responses and may be involved in the pathogenesis of multiple T cell-mediated autoimmune disorders.

The HLA-DQB alleles and amino acid variants of the vitamin D-binding protein in diabetic patients in Alsace.

Background: The HLA-DQB1 chain, in particular the amino acid in position 57, and genetic variants of the vitamin D-binding protein (DBP) have been reported to be associated with type 1 diabetes. There are two known polymorphisms in exon 11 of the DBP gene resulting in amino acid variants: codons 416 GAT --> GAG (Asp --> Glu) and 420 ACG --> AAG (Thr --> Lys). We compared distribution of DQB1 alleles and amino acid variants of DBP in type 1 diabetic patients (n = 44) in the Alsacian population and in healthy controls (n = 58).