Antioxidant activity and pKa calculations of 4‑mercaptostilbene and some derivatives: A theoretical approach

Chemical repair of damaged leucine and tryptophane by thiophenols at close to diffusion‐controlled rates: Mechanisms and kinetics

“…In the last years, sulfur containing species have been studied as potential antioxidants since this element is embedded in a range of biologically important molecules 44–46 and it performs a crucial role in the organism 46–50 . Although several sulfur‐containing antioxidants are known, such as glutathione, 51,52 methionine, 53,54 cysteine, 54–56 thiopronine, 57,58 lipoic acid, 59–61 among others, little work has been performed on species that contain the thiophenol functional group within their structure 62–64 . Biological studies show that some thiophenolic species exhibit a set of desirable biological properties 65–68 .…”

“…[46][47][48][49][50] Although several sulfur-containing antioxidants are known, such as glutathione, 51,52 methionine, 53,54 cysteine, [54][55][56] thiopronine, 57,58 lipoic acid, [59][60][61] among others, little work has been performed on species that contain the thiophenol functional group within their structure. [62][63][64] Biological studies show that some thiophenolic species exhibit a set of desirable biological properties. [65][66][67][68] According to Santangelo, 69 the ability of these types of compounds to regulate the inflammatory response caused by OS is attributed to the thiol group.…”

Antioxidant mechanisms and products of four 4′,5,7-trihydroxyflavonoids with different structural types

“…In the SPLET mechanism, a proton is transferred from the O–H bond by heterolytic cleavage; then, an electron is donated from the anion created in the first step. 12,13…”

“…In the SPLET mechanism, a proton is transferred from the O-H bond by heterolytic cleavage; then, an electron is donated from the anion created in the first step. 12,13 The three mechanisms are characterized by some important chemical thermodynamic parameters. Specifically, the HAT mechanism is governed by bond dissociation enthalpy (BDE), the two steps of the SET-PT mechanism are governed by ionization potential (IP) and proton dissociation enthalpy (PDE), and the two steps of the SPLET mechanism are governed by proton affinity (PA) and electron transfer enthalpy (ETE).…”

Antioxidant and Cytotoxic Activity of Essential Oils and Their Principal Components: Spectrophotometric, Voltammetric, and Theoretical Investigation of the Chelating Effect of Eugenol and Carvacrol

“…Theoretical investigations using quantum chemistry methodologies can provide reliable atomic and molecular information regarding the chemical mechanisms of molecular systems with biological, pharmaceutical, and industrial applications. − To the best of our knowledge, no computational investigation can be found in the literature regarding the essential oils and their iron chelating process. This kind of study can be very useful because the analysis of the experimental characterization and spectroscopic data can be, in many cases, a rather complex task so that these studies can help to better understand the experimental findings. − …”