This work presents the deposition and study of the semiconductor behavior of CuBi₂O₄ nanoparticles (NPs) with an average crystallite size of 24 ± 2 nm embedded in poly(3,4 ethylene dioxythiophene):poly(4-styrene sulfonate) (PEDOT:PSS) films. The CuBi₂O₄ NP bandgap was estimated at 1.7 eV, while for the composite film, it was estimated at 2.1 eV, due to PEDOT:PSS and the heterojunction between the polymer and the NPs. The charge transport of the glass/ITO/PEDOT:PSS-CuBi₂O₄ NP/Ag system was studied under light and dark conditions by means of current–voltage (I–V) characteristic curves. In natural-light conditions, the CuBi₂O₄ NPs presented electric behavior characterized by three different mechanisms: at low voltages, the behavior follows Ohm’s law; when the voltage increases, charge transport occurs by diffusion between the NP–polymer interfaces; and at higher voltages, it occurs due to the current being dominated by the saturation region. Due to their crystalline structure, their low bandgap in films and the feasibility of integrating them as components in composite films with PEDOT:PSS, CuBi₂O₄ NPs can be used as parts in optoelectronic devices.

Poly-ADP-Ribose Polymerase (PARP-1) is an overexpressed enzyme in several carcinomas; consequently, the design of PARP-1 inhibitors has acquired special attention. Hence, in the present study, three compounds (8–10) were produced through a Michael addition protocol, using phenylmethanethiol, 5-fluoro-2-mercaptobenzyl alcohol, and 4-mercaptophenylacetic acid, respectively, as nucleophiles and perezone as the substrate, expecting them to be convenient candidates that inhibit PARP-1. It is convenient to note that in the first stage of the whole study, the molecular dynamics (MD) simulations and the quantum chemistry studies of four secondary metabolites, i.e., perezone (1), perezone angelate (2), hydroxyperezone (3), and hydroxyperezone monoangelate (4), were performed, to investigate their interactions in the active site of PARP-1. Complementarily, a docking study of a set of eleven sulfur derivatives of perezone (5–15) was projected to explore novel compounds, with remarkable affinity to PARP-1. The molecules 8–10 provided the most adequate results; therefore, they were evaluated in vitro to determine their activity towards PARP-1, with 9 having the best IC₅₀ (0.317 µM) value. Additionally, theoretical calculations were carried out using the density functional theory (DFT) with the hybrid method B3LYP with a set of base functions 6-311++G(d,p), and the reactivity properties were compared between the natural derivatives of perezone and the three synthesized compounds, and the obtained results exhibited that 9 has the best properties to bind with PARP-1. Finally, it is important to mention that 9 displays significant inhibitory activity against MDA-MB-231 and MCF-7 cells, i.e., 145.01 and 83.17 µM, respectively.