Exploring the antioxidant activity of thiaflavan compounds: a quantum chemical study

Abstract

Density functional theory calculations at B3LYP level are performed to theoretically investigate the antioxidant properties of 30 thiaflavan compounds. The main theoretical parameters, such as bond dissociation enthalpy, ionization potential,...

Combined experimental, computational studies (synthesis, crystal structural, DFT calculations, spectral analysis) and biological evaluation of the new homonuclear complex Di-µ-benzoato-bis [benzoatodipyridine-cobalt (II)]

“…Thus, this could lead to many diseases such as cancer, diabetes, asthma, aging, cardiovascular, neurodegenerative, and inflammatory 5 diseases [14]. Therefore, research on metal complexes with antioxidant properties is a promising strategy for the development of new effective antioxidants useful in medicine, pharmaceutical, and food industries, as well as other fields [15].…”

“…Their atomic charges increase with the oxidation state of the system C(1) from 0.166 to 0.200 e -, and C(8) from 0.172eto 0.207 e -. All other carbon atomic charges C(20), C(19), C(15), and C(24) remain unchanged during oxidation.…”

The effect of resonance-assisted hydrogen bond on the second-order nonlinear optical properties of pyridine hydrazone photoswitches: a quantum chemistry investigation

“…The local aromaticity, nonaromaticity as well as antiaromaticity in the title compounds is assessed by NICS calculations, which was introduced by von Rague Schleyer et al 54,55 The NICS was calculated at the ring center or cages and described as the negative value of the isotropic shielding constant. 56 Noted that the strongly negative NICS values (i.e., magnetically shielded) denote the presence of induced diatropic ring currents and ''aromaticity'', whereas the positive values (i.e., deshielded) at the chosen point indicate paratropic ring current and ''anti-aromaticity''. 57 In this work, we used the NICS ZZ (1) index, which is calculated to be 1 Å above the center of the ring under consideration.…”

Synthesis and crystal structures of two 1H-benzo[d]imidazole derivatives: DFT and anticorrosion studies, and Hirshfeld surface analysis

“…Additionally, the potential chemistry value of II is larger, indicating that II has a greater tendency to donate electrons than I. Based on the global electrophilicity scale (Domingo et al, 2002;Hannachi et al, 2021), inhibitor molecules I and II can both be classified as moderate electrophiles (1.172 and 1.122 eV, respectively).…”