Dra. Gerli-Candia, Lorena

Silymarin derivatives, renowned for their antioxidant and hepatoprotective properties, have recently emerged as promising candidates for anticancer therapy due to their potential to modulate critical oncogenic pathways. Four silymarin derivatives (silibinin, isosilibinin, silicristin, silidianin), known for liver protection, were explored as potential multi-target anticancer agents using computational methods. Molecular docking against key cancer proteins (AKT, PI3K, PARP, mTOR, GSK3-β, PDK1, PAK4) identified silicristin as the strongest binder, confirmed by stable molecular dynamics simulations and favorable binding energy (ΔG = −125.78 kcal/mol via MM-GBSA). Silidianin showed the highest chemical reactivity (smallest HOMO–LUMO gap: 0.1535 eV). All compounds displayed promising ADMET profiles: high intestinal absorption, low blood-brain barrier penetration, and silidianin exhibited the lowest acute toxicity (LD50 = 10,000 mg/kg). While potential immunotoxicity was noted, silicristin and silidianin emerged as the most promising candidates due to their strong target binding, stability, reactivity, and favorable safety predictions, warranting further experimental validation. This multi-scale computational study identifies silicristin and silidianin as promising multi-target anticancer candidates. Their stability, favorable electronic profiles, and low predicted toxicity support further in vitro and in vivo validation.

In this paper, theoretical study using density functional theory (DFT) method (B3LYP level with 6-31G(d,p)) of four novel low band gap acceptor–donor organic materials based on thiophene and phenyl and linked to cyanoacrylic acid as acceptor group are investigated. Different electron side groups were introduced to investigate their effects on the electronic structure; the HOMO, LUMO, gap energy, ionization potentials, electron affinities and open circuit voltage (Voc) of these compounds have been calculated and reported in this paper. The electronic absorption and emission spectra of these dyes are studied by time-dependent density functional theory calculations. A systematic theoretical study of such compound has not been reported as we know. Thus, our aim is first, to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations. We think that the presented study of structural, electronic and optical properties for these compounds could help in designing more efficient functional photovoltaic organic materials.