Muricatacin is a molecule found in nature, which was discovered when it was isolated from the seeds of the Annona muricata L. (Annonaceae) commonly known as ‘sour sop’ or ‘guanabana’ and recently has been under investigation due to exhibiting potent cytotoxicity towards several human tumor cell lines compared with normal cell lines.
Molecular Dynamics (MD) simulations are an important tool in the field of lipid membrane research because it allows us to access to atomic level features of the membrane, difficult to access by experimental assays, giving us the possibility to study the interaction between muricatacin and a phospholipid membrane compose of 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-L-serine (POPS).
In this work, we have used the GROMACS software to run the MD simulations with the purpose of characterize the POPS membrane using parameters such as area per lipid, lipid bilayer thickness and order parameter to validate the forcefield used, furthermore, we have explored the interaction between muricatacin and POPS membrane.
In MD simulations, muricatacin inside the water layer was repelled by the membrane. In contrast, when muricatacin is placed inside the membrane, the molecule inserts itself into a monolayer. The stability was evaluated with the non-bonded parameters. In this case, we have obtained that the membrane is more stable without presence of muricatacin.
Finally, we evaluated the interaction of the muricatacin with headgroup of phospholipid and water using the radial distribution function. Here, we found that muricatacin has more interaction with the nitrogen present in the serine group and also that the presence of the membrane enhances the interaction between muricatacin and water.

Molecular dynamics simulations of the molecular interaction of muricatacin with a charged phospholipid membrane

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