Antimicrobial Peptides on Different Solvents by Molecular Dynamics Simulations

CALIVA, VICTOR M.; AGUILAR, S.; MARANI, M.; DI LELLA, SANTIAGO; PICKHOLZ, M.

Córdoba

Congreso; LI Reunión Anual de la Sociedad Argentina de Biofísica; 2023

Sociedad Argentina de Biofisica

Antimicrobial peptides (AMPs) have great potential to become new therapeutic agents to treat infections. These peptides have been derived from a variety of natural sources, such as the skin of amphibians. Comprising over 1035 recognized species, tree frogs within the hylid family represent more than 13% of the anuran diversity, and within it, the genusBoana (98 species) is one of the most species-rich clades with a wide distribution in South America. Nevertheless, there has been limited research on the characterization of AMPs within this genus. Completely mature peptides and selected fragments have been chemically synthesized and subjected to testing against Gram-positive and Gram-negative bacterial strains. The hylin-Pul3 mature peptide was the most active. Looking forward to improving their action, several mutations were proposed. Seven of them were synthesized and purified.In this work, we performed classical Molecular Dynamics (MD) and accelerated MD (AMD), simulations to study their differential solvation in water and octanol, and its effect on peptide structure as a first approximation to the membrane environment. In particular, the secondary structure converged very fast using AMD, showing helical conformation inmany of them.