MEDIATE-Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions

G Vistoli, C Manelfi, C Talarico, A Fava… - Expert Opinion on …, 2023 - Taylor & Francis
Introduction Collaborative computing has attracted great interest, enabling researchers
worldwide to come together and work seamlessly. Its relevance has never been so apparent …

Natural compounds inhibit SARS-CoV-2 nsp13 unwinding and ATPase enzyme activities

A Corona, K Wycisk, C Talarico, C Manelfi… - ACS Pharmacology & …, 2022 - ACS Publications
SARS-CoV-2 infection is still spreading worldwide, and new antiviral therapies are an urgent
need to complement the approved vaccine preparations. SARS-CoV-2 nps13 helicase is a …

[HTML][HTML] Preclinical alternative drug discovery programs for monogenic rare diseases. Should small molecules or gene therapy be used? The case of hereditary …

MR Sebastiano, S Hadano, F Cesca, G Caron… - Drug Discovery …, 2024 - Elsevier
Highlights•We provide guidelines for drug discovery campaigns for rare Hereditary spastic
paraplegia (HSP).•Alternative models beyond traditional drug discovery paradigms are …

Arylureidoaurones: Synthesis, in vitro α-glucosidase, and α-amylase inhibition activity

M Kazempour-Dizaji, S Mojtabavi, A Sadri… - Bioorganic …, 2023 - Elsevier
Because of the colossal global burden of diabetes, there is an urgent need for more effective
and safer drugs. We designed and synthesized a new series of aurone derivatives …

Molecular evolution of multivalent OncoFAP derivatives with enhanced tumor uptake and prolonged tumor retention

A Galbiati, M Bocci, S Gervasoni, E Prodi… - Journal of Medicinal …, 2024 - ACS Publications
Fibroblast activation protein (FAP) is a protein biomarker widely expressed in most solid
human malignancies of epithelial origin. In recent years, a number of FAP-targeted small …

Advanced technology for photocatalytic degradation of thiophanate-methyl: Degradation pathways, DFT calculations and embryotoxic potential

A Jovanović, M Stevanović, T Barudžija… - Process Safety and …, 2023 - Elsevier
This study focuses on establishing an efficient two-step technology, which includes:(1)
consecutive adsorption-desorption, using cellulose-based membranes, bCells, and (2) …

Growth of complete ammonia oxidizers on guanidine

M Palatinszky, CW Herbold, CJ Sedlacek, D Pühringer… - Nature, 2024 - nature.com
Guanidine is a chemically stable nitrogen compound that is excreted in human urine and is
widely used in manufacturing of plastics, as a flame retardant and as a component of …

Green pathway for utilisation of orange peel dust and in silico evaluation of pharmacological potential

S Krivošija, I Jerković, N Nastić, M Zloh, S Jokić… - Microchemical …, 2023 - Elsevier
This study is focused on the investigation of the new ways of valorization and maximal
utilisation of the fruit dust obtained from the orange peel during industrial processing in the …

Curated mode-of-action data and effect concentrations for chemicals relevant for the aquatic environment

L Kramer, T Schulze, N Klüver, R Altenburger… - Scientific Data, 2024 - nature.com
Chemicals in the aquatic environment can be harmful to organisms and ecosystems.
Knowledge on effect concentrations as well as on mechanisms and modes of interaction …

Polymer conformation determination by NMR spectroscopy: comparative diffusion ordered 1 H-NMR spectroscopy of poly (2-ethyl-2-oxazoline) s and poly (ethylene …

BD Monnery, VV Jerca, R Hoogenboom, T Swift - Polymer Chemistry, 2024 - pubs.rsc.org
Diffusion ordered 1H-NMR spectroscopy (DOSY) is a useful, non-destructive technique for
analysing polymer hydrodynamic size and intrinsic/solution viscosity. However, to date there …