6 research outputs found

    In silico prediction of ATTAF-1 and ATTAF-2 selectivity towards human/fungal lanosterol 14α-demethylase using molecular dynamic simulation and docking approaches

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    The emergence of resistance to azole drugs, presented significant problems for medicine that could be overcome by advances in antifungal design. We convinced that the crystal structures of fungal and host lanosterol-14α-demethylases in complex with a range of ligands, provide opportunity for the discovery and development of broad-spectrum antifungals. To enable the non-clinical evaluation of compounds in a reliable manner, major efforts are ongoing to design in vitro and in silico tools that are predictive for the compounds behavior. In silico screening of antifungal drugs to find novel and selective agents with minimal effect on human CYP51 enzyme has been a major challenge in antifungal drug discovery. In this study, MD simulation and docking calculations for lanosterol-14α-demethylase activities with totally 12 tautomers and enantiomers of ATTAF-1 and ATTAF-2 and 8 standard triazole drugs were performed. To determine the fungal lanosterol-14α-demethylase inhibition selectivity of these antifungal compounds versus human one, PDB codes of pathogenic Candida glabrata (PDB Code: 5JLC) and Candida albicans (PDB Code: 5V5Z) and human (PDB Code: 3LD6) CYP51 enzymes were used for docking and MD calculations. Results of in silico investigations on the extent of fungal CYP51 inhibition versus human one obviously showed that ATTAF-1 and ATTAF-2 have less potential to inhibit human CYP51 than the fungal CYP51 enzyme and possibly will have fewer side effects for human utilizations. These results of computational optimization could greatly contribute toward designing potential and new 14α-sterol demethylase inhibitors with better activities and less human toxicity. © 2020 The Author

    Influence of Seed Layer Surface Position on Morphology and Photocatalysis Efficiency of ZnO Nanorods and Nanoflowers

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    WOS:000507272700002ZnO nanorods and nanoflowers were synthesized by a hydrothermal method via different surface substrate positions at 120°C for 3 h as a growth time. The influence of seed layer surface position on the growth of ZnO nanostructures was observed by the variation of ZnO morphologies from nanorods to nanoflowers. Both analyses XRD and EDS proved the pure wurtzite phase with high crystallinity quality and preferential growth along the c-axis. As displayed from the scanning of surface morphology through SEM, a large amount of ZnO nanorods and nanoflowers were deposited on the full substrate surface. Diverse ZnO photocatalysts were used to study the photodegradation of Methylene Blue (MB) dye by UV light. The organic dye MB was decolorized by the most efficient photocatalyst among the ZnO-tested nanostructures. The results showed an improvement of the degradability of this dye from 54% to 81% for ZnO nanoflowers compared to nanorods. Thus, ZnO nanoflowers are the best photocatalyst which have the high efficiency photodegradation and the large rate constant

    CD4+ T Cells Recognize Conserved Influenza A Epitopes through Shared Patterns of V-Gene Usage and Complementary Biochemical Features

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    T cell recognition of peptides presented by human leukocyte antigens (HLAs) is mediated by the highly variable T cell receptor (TCR). Despite this built-in TCR variability, individuals can mount immune responses against viral epitopes by using identical or highly related TCRs expressed on CD8+ T cells. Characterization of these TCRs has extended our understanding of the molecular mechanisms that govern the recognition of peptide-HLA. However, few examples exist for CD4+ T cells. Here, we investigate CD4+ T cell responses to the internal proteins of the influenza A virus that correlate with protective immunity. We identify five internal epitopes that are commonly recognized by CD4+ T cells in five HLA-DR1+ subjects and show conservation across viral strains and zoonotic reservoirs. TCR repertoire analysis demonstrates several shared gene usage biases underpinned by complementary biochemical features evident in a structural comparison. These epitopes are attractive targets for vaccination and other T cell therapies. © 2020 The Author(s)CD4+ T cells orchestrate protection from severe influenza. However, knowledge of epitopes and the molecular patterns associated with recognition across the population is lacking. Greenshields-Watson et al. identify several influenza epitopes from internal proteins and use them to explore the biochemical features that underpin CD4+ T cell responses to influenza. © 2020 The Author(s

    Abstracts of 1st International Conference on Computational & Applied Physics

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    This book contains the abstracts of the papers presented at the International Conference on Computational & 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 & 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
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