Multifunctional investigation of a chalcone derivative: nonlinear optical properties, and potent antifungal activity

Abstract The nonlinear optical (NLO) and antifungal properties of 3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one (3DPPP) were investigated through a combined experimental and computational approach. UV–Vis spectroscopy revealed an optical band gap of 2.88 eV and a cut-off wavelength of 421 nm, consistent with TD-DFT predicted HOMO–LUMO gap of 4.03 eV. Z-scan measurements confirmed third-order NLO behavior with significant reverse saturable absorption and an optical-limiting threshold of 1.33 kJ/cm². Computational studies provided insight into molecular geometry, electronic transitions, global reactivity parameters, and molecular electrostatic potential. The molecular docking and 100 ns molecular dynamics simulations against the ‘Candida albicans’ target protein (PDB: 4M80) revealed stable binding (-8.4 kcal/mol) supported by hydrogen bonding and hydrophobic interactions. Corresponding in vitro assays confirmed notable antifungal activity, comparable to itraconazole. These results position 3DPPP as a promising multifunctional candidate for photonic device applications and as an antifungal therapeutic.