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A new study by Professor José Villalaín, Chair of Biochemistry and Molecular Biology at the Miguel Hernández University of Elche (UMH), provides a detailed description of how nymphaeol A—a compound found in propolis—behaves when interacting with cell membranes. Based on molecular dynamics simulations, the is featured on the June cover of the journal Membranes.

Nymphaeol A is one of the main bioactive compounds in propolis, a resinous substance produced by honeybees and used since antiquity for its therapeutic effects. It has also been isolated from Macaranga tanarius, a tropical tree known as the parasol leaf macaranga, which is traditionally used in Asian medicine. Previous studies have shown that this molecule has antioxidant, antimicrobial, and anticancer potential, making it a promising candidate for developing new therapeutic agents.

To better understand how this molecule exerts its biological activity, Professor Villalaín used molecular dynamics simulations, a technique capable of recreating complex cellular membranes like those found in human organisms. "This allowed me to study how nymphaeol A behaves within a complex biological membrane, which helps explain its therapeutic effectiveness," explains the researcher, who is affiliated with the Institute of Research, Development, and Innovation in Health Biotechnology of Elche (IDiBE-UMH).

The results show that nymphaeol A spontaneously inserts into the membrane and tends to adopt its most extended conformation, which may enhance its interaction with membrane lipids. While it mostly acts as a monomer, it can also form small aggregates. Its ability to position itself among the lipid chains slightly alters the membrane structure, increasing its fluidity.

"This flexibility and mobility within the membrane could help explain its strong biological activity," Villalaín adds.

The study highlights the value of computational simulations for exploring molecular interactions that are difficult to observe directly in the lab. It also opens up new avenues for investigating other natural compounds with potential biomedical applications.