Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Andrea Madabeni"'
Autor:
Andrea Madabeni, Laura Orian
Publikováno v:
International Journal of Molecular Sciences, Vol 24, Iss 9, p 7754 (2023)
Sulfoxides and selenoxides oxidize thiols to disulfides while being reduced back to sulfides and selenides. While the reduction mechanism of sulfoxides to sulfides has been thoroughly explored experimentally as well as computationally, less attention
Externí odkaz:
https://doaj.org/article/8ba62ce95971441e8e4c0b2c1b29f2f1
Autor:
Davide Zeppilli, Giovanni Ribaudo, Nicola Pompermaier, Andrea Madabeni, Marco Bortoli, Laura Orian
Publikováno v:
Antioxidants, Vol 12, Iss 2, p 525 (2023)
The reactive oxygen species (ROS) scavenging capacities of ginkgolides and bilobalide, which are the peculiar constituents of the extract of Ginkgo biloba, are investigated in silico (level of theory: (SMD)-M06-2X/6-311+G(d,p)//M06-2X/6-31G(d)). Unli
Externí odkaz:
https://doaj.org/article/8ba06ba21d7c46008260269bbb8381aa
Autor:
Andrea Madabeni, Pablo Andrei Nogara, Folorunsho Bright Omage, João Batista Teixeira Rocha, Laura Orian
Publikováno v:
Applied Sciences, Vol 11, Iss 14, p 6291 (2021)
The main protease (Mpro) of SARS-CoV-2 is a current target for the inhibition of viral replication. Through a combined Docking and Density Functional Theory (DFT) approach, we investigated in-silico the molecular mechanism by which ebselen (IUPAC: 2-
Externí odkaz:
https://doaj.org/article/a46275e6e7f545fab4dfe0493d15d26b
Autor:
Marco Bortoli, Andrea Madabeni, Pablo Andrei Nogara, Folorunsho B. Omage, Giovanni Ribaudo, Davide Zeppilli, Joao B. T. Rocha, Laura Orian
Publikováno v:
Catalysts, Vol 11, Iss 1, p 114 (2021)
Chalcogen-nitrogen chemistry deals with systems in which sulfur, selenium, or tellurium is linked to a nitrogen nucleus. This chemical motif is a key component of different functional structures, ranging from inorganic materials and polymers, to rati
Externí odkaz:
https://doaj.org/article/7de141f4003f4ced90e301c05c1a550c
Autor:
Folorunsho Bright Omage, Andrea Madabeni, Amanda Resende Tucci, Pablo Andrei Nogara, Marco Bortoli, Alice dos Santos Rosa, Vivian Neuza dos Santos Ferreira, João Batista Teixeira Rocha, Milene Dias Miranda, Laura Orian
Publikováno v:
Journal of Chemical Information and Modeling. 63:2226-2239
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6fed44f9838b9204114d1ff5874c0c8e
https://doi.org/10.1021/acs.jcim.3c00168
https://doi.org/10.1021/acs.jcim.3c00168
Autor:
Pablo A. Nogara, Cláudia S. Oliveira, Andrea Madabeni, Marco Bortoli, João Batista T. Rocha, Laura Orian
Publikováno v:
New Journal of Chemistry. 47:5796-5803
A combination of spectroscopic, chromatographic and computational approaches was employed to investigate the reaction of several diselenides with a thiolate nucleophile, leading to the breaking of the selenium–selenium (Se–Se) bond.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b217126a8bda808985f61409e0ccda43
https://doi.org/10.1039/d2nj05976b
https://doi.org/10.1039/d2nj05976b
Publikováno v:
Chemical Research in Toxicology. 34:1655-1663
Experimental studies have indicated that electrophilic mercury forms (e.g., methylmercury, MeHg+) can accelerate the breakage of selenocysteine in vitro. Particularly, in 2009, Khan et al. (Environ. Toxicol. Chem. 2009, 28, 1567-1577) proposed a mech
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c5213571f27b9bb57c0fa1842fd7dc7
https://doi.org/10.1021/acs.chemrestox.1c00073
https://doi.org/10.1021/acs.chemrestox.1c00073
Publikováno v:
The Journal of organic chemistry. 87(17)
The selenoxide elimination is a well-known reaction in organochalcogen chemistry, with wide synthetic, biological, and toxicological implications. In this work, we apply benchmarked density functional theory (DFT) calculations to investigate differen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4606549b96bcfd8ee94175fc3cb1eeae
https://pubmed.ncbi.nlm.nih.gov/35951408
https://pubmed.ncbi.nlm.nih.gov/35951408
Publikováno v:
Applied Sciences, Vol 11, Iss 6291, p 6291 (2021)
Applied Sciences
Volume 11
Issue 14
Applied Sciences
Volume 11
Issue 14
The main protease (Mpro) of SARS-CoV-2 is a current target for the inhibition of viral replication. Through a combined Docking and Density Functional Theory (DFT) approach, we investigated in-silico the molecular mechanism by which ebselen (IUPAC: 2-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cdbfcee51d51968e64f6c9c90fc04119
https://www.mdpi.com/2076-3417/11/14/6291
https://www.mdpi.com/2076-3417/11/14/6291