Synthesis, Characterisation, Hirshfeld surface analysis, Magnetic susceptibility, DFT calculations, pkCSM profile, and Biological activities of Novel mono‐, di‐, and multinuclear Cobalt (II) complexes

International audienceThis study explores the synthesis and diverse properties of newly synthesised water‐soluble cobalt (II) complexes (1‐3). Analysis of the complexes through various methods, including Hirshfeld surface analysis, reveals distinctive intermolecular interactions, particularly robust H‐bonding contributions to crystal packing. 2D fingerprint plots provide quantitative insights into supramolecular interactions, while TGA‐DSC analysis elucidates multi‐step decomposition processes, mainly involving organic moieties. FT‐IR and SCXRD confirm the structures of the complexes. Magnetic susceptibility measurements show paramagnetic behaviour in all complexes. FMO calculations expose HOMO‐LUMO gaps and charge transfer processes, with NBO analysis emphasizing the significance of chloride, nitrogen, and oxygen atoms in coordination. In addition, pkCSM profile was carried out. The biological properties of the complexes reveal potent antibacterial activity for 2 and 3 against Gram‐positive and Gram‐negative bacteria. Despite lower antibacterial efficacy compared to standard antibiotics, their water solubility suggests potential human pharmacological applications. In terms of anti‐inflammatory activity, all three complexes exhibit concentration‐dependent prevention of ovalbumin denaturation, with 2 being the most effective. Compound 3, despite having seven carboxyl groups, exhibits the weakest anti‐inflammatory effect, potentially attributed to complex formation obscuring these groups. Furthermore, all complexes display antioxidant activities; 1 and 2 are greater than BHT in the ferric thiocyanate assay

Combined experimental, computational studies (synthesis, crystal structural, DFT calculations, spectral analysis) and biological evaluation of the new homonuclear complexDi-µ-benzoato-bis [benzoatodipyridinecobalt (II)]

International audienceA binuclear cobalt(II) benzoate complex with pyridine as auxiliary ligands has been synthesized and identified by UV–Vis, IR spectroscopy, and TG-DTA analysis. The molecular structure of the complex was determined by single-crystal X-ray diffraction (SCXRD). Thermogravimetric analysis shows two steps decomposition of the present complex. The Co (II) ions are in a distorted octahedral environment [CoN2O4]. The crystal structure was stabilized by different intramolecular/ intermolecular interactions, including Van der Waals, hydrogen bonding, donor-acceptor, and π-π interactions between the pyridine rings. Furthermore, all density functional theory (DFT) calculations have been performed in the gas phase using the GGA-BLYP functional and the TZP basis set, and for the Time-Dependent Density Functional Theory (TD-DFT) calculations, several functionals have been used, namely the GGA BLYP and PBE, the hybrids B3LYP and PBE0, the SAOP potential model, and finally the range-separated CAMY-B3LYP functional with the TZP basis set. Good consistency was observed between the calculated and the experimental results. The bond dissociation energies (BDE) were calculated using the fragment analysis. The intermolecular interactions were investigated through the Molecular Electrostatic Potential (MEP) and supported by Hirshfeld charges analysis. To characterize the non-covalent interactions in the complex, (NCI plot) index has been computed and supported by AIM analysis. Also, the global and local reactivity descriptors have been calculated to highlight the reactive sites in the molecular structure. Moreover, the antimicrobial activity was evaluated by agar disk diffusion assay against seven pathogenic strains, and the antioxidant activity was estimated using four different techniques. In addition, the in vitro anti-inflammatory activity was assessed by the albumin denaturation method

Mitigating cold stress in rice: a study of genotype performance and sowing time

Abstract Rice (Oryza sativa L.) is an essential food for half of the global population and is vital in maintaining global food security. Climate change, increasing population and recent incident of COVID pandemic has generated financial burden and threaten the global food security. Due to theses factors rice cultivation also has to face significant challenges. frequent weather changes pose a considerable challenge to agricultural planning, which was previously relaying on consistent seasonal variations. In this context, rice cultivation is particularly sensitive to cold, where its development and productivity inhibited by low temperatures (< 18 °C). Developing rice varietes with low temprature tolerence and good yield potential is one of the major goals of current breeding efforts of plant scientists. For this purpose, short duration and early rice varieties are most favorable to avoid cold stress and yield more in less number of days. this study was designed to investigate the effect of low temperatures on different rice varieties. the study was designed to identify low temprature tolerent genotypes with early and regular cultivation. For this, thirty-four genotypes were evaluated in two gorwing seasons (2018–2019) with four different sowing times. Statistically sowing time showed significant interaction between all yield contributing parameters. The data indicate that exposure to low temperatures during the reproductive phase prolongs the maturation period of the crop, also length of the panicle and the fertility of the spikelets drops, resulting in a significant decrease in the production of sensitive varieties. Some varieties are more sensitive to cold stress compared to others. In the Egyptian context, Giza176, Sakha104, and Sakha107 are recommended for early cultivation, while the genotypes Giza 179, Sakha101, Sakha104, and GZ 9730-1-1-1-1 are indicated for the normal cultivation period. The Sakha104 variety is particularly notable, as it is recommended for both purposes. In addition, the data obtained in this study provide valuable information for selecting rice varieties suitable for double cropping in the North Delta of Egypt. This study also contributes to the existing literature, providing insights into the resilience of rice cultivation in the face of climate change

Abstracts of 1st International Conference on Computational & Applied Physics

This book contains the abstracts of the papers presented at the International Conference on Computational &amp; Applied Physics (ICCAP’2021) Organized by the Surfaces, Interfaces and Thin Films Laboratory (LASICOM), Department of Physics, Faculty of Science, University Saad Dahleb Blida 1, Algeria, held on 26–28 September 2021. The Conference had a variety of Plenary Lectures, Oral sessions, and E-Poster Presentations. Conference Title: 1st International Conference on Computational &amp; Applied PhysicsConference Acronym: ICCAP’2021Conference Date: 26–28 September 2021Conference Location: Online (Virtual Conference)Conference Organizer: Surfaces, Interfaces, and Thin Films Laboratory (LASICOM), Department of Physics, Faculty of Science, University Saad Dahleb Blida 1, Algeria

RIvaroxaban and VAscular Surgery (RIVAS): insights from a multicenter, worldwide web-based survey

no abstract availabl

Effect of Tocilizumab vs Usual Care in Adults Hospitalized With COVID-19 and Moderate or Severe Pneumonia

International audienceImportance Severe pneumonia with hyperinflammation and elevated interleukin-6 is a common presentation of coronavirus disease 2019 (COVID-19).Objective To determine whether tocilizumab (TCZ) improves outcomes of patients hospitalized with moderate-to-severe COVID-19 pneumonia.Design, Setting, and Particpants This cohort-embedded, investigator-initiated, multicenter, open-label, bayesian randomized clinical trial investigating patients with COVID-19 and moderate or severe pneumonia requiring at least 3 L/min of oxygen but without ventilation or admission to the intensive care unit was conducted between March 31, 2020, to April 18, 2020, with follow-up through 28 days. Patients were recruited from 9 university hospitals in France. Analyses were performed on an intention-to-treat basis with no correction for multiplicity for secondary outcomes.Interventions Patients were randomly assigned to receive TCZ, 8 mg/kg, intravenously plus usual care on day 1 and on day 3 if clinically indicated (TCZ group) or to receive usual care alone (UC group). Usual care included antibiotic agents, antiviral agents, corticosteroids, vasopressor support, and anticoagulants.Main Outcomes and Measures Primary outcomes were scores higher than 5 on the World Health Organization 10-point Clinical Progression Scale (WHO-CPS) on day 4 and survival without need of ventilation (including noninvasive ventilation) at day 14. Secondary outcomes were clinical status assessed with the WHO-CPS scores at day 7 and day 14, overall survival, time to discharge, time to oxygen supply independency, biological factors such as C-reactive protein level, and adverse events.Results Of 131 patients, 64 patients were randomly assigned to the TCZ group and 67 to UC group; 1 patient in the TCZ group withdrew consent and was not included in the analysis. Of the 130 patients, 42 were women (32%), and median (interquartile range) age was 64 (57.1-74.3) years. In the TCZ group, 12 patients had a WHO-CPS score greater than 5 at day 4 vs 19 in the UC group (median posterior absolute risk difference [ARD] −9.0%; 90% credible interval [CrI], −21.0 to 3.1), with a posterior probability of negative ARD of 89.0% not achieving the 95% predefined efficacy threshold. At day 14, 12% (95% CI −28% to 4%) fewer patients needed noninvasive ventilation (NIV) or mechanical ventilation (MV) or died in the TCZ group than in the UC group (24% vs 36%, median posterior hazard ratio [HR] 0.58; 90% CrI, 0.33-1.00), with a posterior probability of HR less than 1 of 95.0%, achieving the predefined efficacy threshold. The HR for MV or death was 0.58 (90% CrI, 0.30 to 1.09). At day 28, 7 patients had died in the TCZ group and 8 in the UC group (adjusted HR, 0.92; 95% CI 0.33-2.53). Serious adverse events occurred in 20 (32%) patients in the TCZ group and 29 (43%) in the UC group (P = .21).Conclusions and Relevance In this randomized clinical trial of patients with COVID-19 and pneumonia requiring oxygen support but not admitted to the intensive care unit, TCZ did not reduce WHO-CPS scores lower than 5 at day 4 but might have reduced the risk of NIV, MV, or death by day 14. No difference on day 28 mortality was found. Further studies are necessary for confirming these preliminary results.Trial Registration ClinicalTrials.gov Identifier: NCT0433180

Effect of anakinra versus usual care in adults in hospital with COVID-19 and mild-to-moderate pneumonia (CORIMUNO-ANA-1): a randomised controlled trial

International audienc