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This study utilizes density functional theory (DFT) to investigate the adsorption of iron oxide clusters on the surface of coronene nanocages. The study explores five different adsorption geometries (P1–P5) using the B3PW91/6-311G (d, p) approach, comparing them to pure coronene. Electronic properties, including energy (hf), HOMO, LUMO, Fermi level, HOMO–LUMO gap, vertical ionization potential, electron affinity, chemical hardness, softness, and chemical potential, were analyzed compared to native coronene nanocages. The calculations revealed strong chemisorption in P1, attributed to significant charge transfer from coronene to the metal atom, resulting in altered positions of HOMOs and LUMOs and a reduced HOMO–LUMO gap (Egap). Across all geometries (P1–P5), electronic densities in HOMOs were concentrated on iron oxides, while in LUMOs, the electronic cloud was distributed throughout the structure. The diffusion of d-electrons from iron contributed to a more diffuse structure and a lower HOMO–LUMO gap (Egap), indicating N-type conduction. Global indices demonstrated increased reactivity of iron oxide–adsorbed coronene nanocages compared to native, unbound coronene. [ABSTRACT FROM AUTHOR]

This study was designed to examine phenolic profile and bioactivities of two Lamiaceae species, Salvia moorcroftiana and Ocimum sanctum. Hydrolyzed and non-hydrolyzed seed extracts of both species were screened for their hemolytic and mutagenic effects. Both species were found to be nontoxic to red blood cells (cytotoxicity <4%) and selected bacterial strains (mutagenicity <9%), and were evaluated for their anti-hemolytic and anti-mutagenic potentials. The S. moorcroftiana presented better protection against standard cytotoxic and mutagenic compounds than O. sanctum. Moreover, hydrolyzed extracts of both species depicted superior anti-hemolytic (93.58 ± 2.04% for S. moorcroftiana and 90.78 ± 1.88% for O. sanctum) and anti-mutagenic potentials (70.24 ± 0.69% for S. moorcroftiana and 64.29 ± 0.69% for O. sanctum) than those of non-hydrolyzed samples. Chemical characterization by LC-ESI-MS/MS of hydrolyzed extracts of both species indicated the presence of various bioactives such as vanillic acid, quinic acid, gallic acid and myricetin. Hence, it is concluded that both of these species can find potential applications in functional food and nutraceutical formulations. • Lamiaceae seeds are innovative source of functional foods and nutraceuticals. • Bound phenolic could be recovered from plant matrix using acidic hydrolysis. • Crude extracts depicted good antioxidant and anti-mutagenic activities. • LC-ESI-MS/MS exposed up to eleven phenolic compounds in selected plant species. [ABSTRACT FROM AUTHOR]