Zobrazeno 1 - 10
of 572
pro vyhledávání: '"Nino Russo"'
Publikováno v:
Frontiers in Chemistry, Vol 11 (2023)
In the present work, we report a computational study on some important chemical properties of the flavonoid isorhamnetin, used in traditional medicine in many countries. In the course of the study we determined the acid-base equilibria in aqueous sol
Externí odkaz:
https://doaj.org/article/a897e5610c7447a1bd593df2bddbdbfb
Autor:
Mario Prejanò, Marta Erminia Alberto, Bruna Clara De Simone, Tiziana Marino, Marirosa Toscano, Nino Russo
Publikováno v:
Molecules, Vol 28, Iss 7, p 3153 (2023)
The effect on the photophysical properties of sulfur- and selenium-for-oxygen replacement in the skeleton of the oxo-4-dimethylaminonaphthalimide molecule (DMNP) has been explored at the density functional (DFT) level of theory. Structural parameters
Externí odkaz:
https://doaj.org/article/bb4fdbed23d64cc2834573d11c94d34f
Publikováno v:
Frontiers in Chemistry, Vol 9 (2021)
The antioxidant capability of moracin C and iso-moracin C isomers against the OOH free radical was studied by applying density functional theory (DFT) and choosing the M05-2X exchange-correlation functional coupled with the all electron basis set, 6-
Externí odkaz:
https://doaj.org/article/69042ec7619846058a93c6a5e4b014cc
Publikováno v:
Antioxidants, Vol 11, Iss 2, p 224 (2022)
The antioxidant capability of scutellarein, a flavonoid extracted from different plants of the Scutellaria family, was computationally predicted by considering its reaction with the OOH radical in both lipid-like and water environments. The pKa and e
Externí odkaz:
https://doaj.org/article/cc39f2780f4b4c6b99617e14f7a825aa
Publikováno v:
Antioxidants, Vol 10, Iss 12, p 2006 (2021)
Nopal (Opuntia ficus indica) belonging to the Cactacea family has many nutritional benefits attributed to a wide variety of phenolic and flavonoid compounds. Coumaric acid (COA), ferulic acid (FLA), protocatechuic acid (PRA), and gallic acid (GAA) ar
Externí odkaz:
https://doaj.org/article/d4d5546038104302ac04a30bc58808b3
The Contribution of Density Functional Theory to the Atomistic Knowledge of Electrochromic Processes
Publikováno v:
Molecules, Vol 26, Iss 19, p 5793 (2021)
In this review, we provide a brief overview of the contribution that computational studies can offer to the elucidation of the electronic mechanisms responsible for the electrochromism phenomenon, through the use of the density functional theory (DFT
Externí odkaz:
https://doaj.org/article/827ff552bc6747ea945203bea7f2e45f
Publikováno v:
The Journal of Physical Chemistry A. 126:5167-5172
Thionation of carbonyl groups of known dyes is a rapidly emerging strategy to propose an advance toward heavy-atom-free photosensitizers to be used in photodynamic therapy (PDT). The sulfur-for-oxygen replacement has recently proved to enhance the si
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e455891dbfd3a3e524a3655a60d10b7c
https://doi.org/10.1021/acs.jpca.2c03950
https://doi.org/10.1021/acs.jpca.2c03950
Publikováno v:
Frontiers in Chemistry, Vol 7 (2019)
On the basis of the dispersion-corrected density functional theory, a computational model is proposed to describe the oenin/syringic acid copigmentation and to explore the non-covalent interaction between the anthocyanin and the copigment in the fram
Externí odkaz:
https://doaj.org/article/efeec90046234cf9bcb660b52d509a44
Publikováno v:
Frontiers in Physics, Vol 6 (2018)
The photophysical properties of some monomeric and dimeric BODIPY systems were investigated at the density functional theory level and herein reported. In particular, the absorption spectra were fully characterized, low energy singlet and triplet exc
Externí odkaz:
https://doaj.org/article/7bba97d78e924aa5b169820971bde24c
Publikováno v:
Frontiers in Chemistry, Vol 6 (2018)
Piperlongumine (PL) is an anticancer compound whose activity is related to the inhibition of human glutathione transferase of pi class (GSTP1) overexpressed in cancerous tumors and implicated in the metabolism of electrophilic compounds. In the prese
Externí odkaz:
https://doaj.org/article/5e0ba442563742cbb791554e77892c35