Molecular dynamics modeling of the Candida albicans membrane for the discovery of membrane-binding antifungal peptides.

PinA and XYP1 peptides demonstrate strong, stable binding to Candida albicans membranes, effectively inhibiting fungal growth in vitro without harming human cells.

• Why it matters: Fungal infections caused by multidrug-resistant C. albicans strains are a growing clinical challenge, necessitating new antifungal agents with high efficacy and low toxicity.
• What they did: Researchers used computational modeling, including AlphaFold2 and molecular dynamics simulations, to evaluate four candidate peptides, followed by in vitro antifungal testing on C. albicans.
• The result: PinA and XYP1 showed potent antifungal activity and membrane stability, providing promising leads for developing new antifungal therapies with reduced resistance risk.