The single crystal of syringic acid was crystallized by slow evaporation technique and characterized using XRD, FTIR, FT-Raman, and UV-Vis spectroscopy. XRD confirms the crystalline structure as centrosymmetric monoclinic with C2/c space group. The functional groups identified by FTIR and FT Raman studies and by UV-Vis give the cut off wavelength as 276 nm. Quantum chemical calculations were performed using density functional theory. The computed and experimental vibrational wavenumbers were assigned and compared. Frontier molecular orbital research reveals the reactivity and kinetic stability of the molecule. The molecule’s reactive site is further confirmed by the Mulliken atomic charge distribution and molecular electrostatic potential surface analysis. The molecule’s absorption spectra were computed in the liquid phase (ethanol), by TD-DFT with the same basic set, which established a π to π* electronic transition and was comparable to the observed UV-Vis spectrum. The Hirshfeld analysis was used to determine the effectiveness of interactions between distinct atoms as well as their contribution. The O…H and H…H contributions are highest due to the intermolecular hydrogen bonding. The natural bond orbital analysis demonstrates the molecule’s bioactivity. The biological activity such as anti-bacterial, antioxidant and anti-cancer has been evaluated through disk diffusion, DDPH assay and molecular docking method. The zone of inhibition was clearly observed on gram-positive and gram-negative bacterium that showed the anti-bacterial property of syringic acid. The syringic acid prevents breast cancer, according to molecular docking research. Seven different types of breast cancer proteins based on different mechanisms were utilized to test the syringic acid molecule’s docking efficiency, and it was revealed that PR and HER-2 have the highest docking scores with −7.7Kcal/mol. In addition, to better understand the safety profile of syringic acid, physicochemical and pharmacokinetic properties were investigated.

The current study focuses on developing a tumour-targeted functionalised nanocarrier that wraps hollow mesoporous silica nanoparticles. The guanidine carbonate and curcumin are immobilised on the surface of 3-aminopropyl-triethoxy silane (APTES)-decorated hollow mesoporous silica nanoparticles (HMSNP), as confirmed through XPS and NMR analysis. XPS analysis demonstrates that the shape of the hysteresis loops is modified and that pore volume and pore diameter are consequently decreased compared to control. Guanidine (85%) and guanidine–curcumin complex (90%) were successfully encapsulated in HMSNAP and showed a 90% effective and sustained release at pH 7.4 for up to 72 h. Acridine orange/ethidium bromide dual staining determined that GuC-HMNSAP induced more late apoptosis and necrosis at 48 and 72 h compared with Gu-HMNSAP-treated cells. Molecular investigation of guanidine-mediated apoptosis was analysed using western blotting. It was found that cleaved caspases, c-PARP, and GSK-3β (Ser9) had increased activity in MCF-7 cells. GuC-HMSNAP increased the activity of phosphorylation of oncogenic proteins such as Akt (Ser473), c-Raf (Ser249), PDK1 (Ser241), PTEN (Ser380), and GSK-3β (Ser9), thus inducing cell death in MCF-7 cells. Altogether, our findings confirm that GuC-HMNSAP induces cell death by precisely associating with tumour-suppressing proteins, which may lead to new therapeutic approaches for breast cancer therapy.

An ingenious non-spherical mesoporous silica nanoparticle cargo with curcumin induces mitochondria-mediated apoptosis in breast cancer (MCF-7) cells An ingenious non-spherical mesoporous silica nanoparticle cargo with curcumin induces mitochondria-mediated apoptosis in breast cancer (MCF-7) cells